PC-Compounds ::= {
{
id {
id cid 44357137
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324,
325,
326
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
17,
17,
18,
19,
19,
20,
21,
22,
23,
23,
24,
25,
25,
26,
27,
28,
29,
30,
30,
31,
32,
33,
34,
35,
35,
36,
37,
38,
38,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
73,
73,
74,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
80,
80,
80,
81,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
88,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
95,
95,
95,
96,
96,
97,
98,
98,
98,
100,
100,
102,
102,
102,
103,
104,
104,
104,
105,
105,
106,
106,
107,
107,
107,
108,
108,
108,
110,
110,
110,
113,
113,
113,
114,
114,
114,
115,
115,
116,
117,
117,
118,
118,
120,
120,
121,
121,
122,
122,
123,
123,
124,
124,
124,
125,
125,
126,
126,
127,
127,
128,
128,
129,
130,
130,
131,
133,
133,
133,
135,
135,
135,
136,
136,
136,
137,
137,
137,
138,
139,
139,
140,
140,
140,
141,
142,
142,
144,
144,
144,
145,
145,
145,
146,
146,
146,
147,
147,
147,
149,
149,
149,
150,
150,
151,
151,
151,
153,
153,
155,
155,
155,
156,
156,
156,
157,
158,
160,
160,
162,
162,
162,
163,
163,
164,
164,
165,
165,
166,
166,
167,
167,
168,
168,
170,
171,
171,
172,
172,
173,
174,
175,
175,
175,
176,
176,
176
},
aid2 {
79,
85,
167,
176,
72,
74,
75,
81,
82,
87,
88,
94,
232,
96,
237,
94,
97,
99,
101,
103,
105,
251,
109,
112,
253,
111,
112,
116,
119,
266,
119,
132,
280,
129,
134,
138,
141,
143,
304,
143,
148,
152,
154,
161,
316,
159,
161,
169,
320,
169,
173,
66,
70,
72,
65,
71,
74,
75,
78,
194,
76,
81,
195,
82,
84,
204,
83,
88,
209,
87,
95,
216,
90,
93,
97,
89,
103,
223,
100,
109,
235,
101,
107,
238,
99,
240,
241,
108,
111,
245,
106,
116,
248,
118,
129,
260,
130,
138,
271,
134,
278,
279,
139,
141,
284,
142,
148,
290,
144,
154,
296,
149,
152,
297,
146,
159,
298,
157,
158,
303,
156,
173,
309,
67,
72,
177,
69,
75,
178,
68,
179,
180,
71,
181,
182,
73,
183,
184,
73,
185,
186,
187,
188,
189,
190,
76,
77,
191,
79,
192,
193,
80,
82,
196,
197,
198,
199,
200,
201,
83,
202,
203,
86,
87,
205,
206,
207,
208,
94,
210,
211,
89,
96,
212,
91,
99,
213,
92,
214,
215,
93,
217,
218,
219,
220,
98,
101,
221,
102,
222,
100,
104,
224,
225,
105,
226,
227,
228,
229,
106,
112,
230,
231,
233,
234,
110,
236,
111,
113,
239,
109,
114,
242,
115,
243,
244,
119,
249,
250,
117,
246,
247,
120,
121,
118,
122,
123,
124,
252,
125,
254,
126,
255,
127,
256,
128,
257,
134,
258,
259,
131,
261,
131,
262,
132,
263,
132,
264,
130,
133,
265,
267,
135,
268,
269,
136,
137,
270,
272,
273,
274,
275,
276,
277,
139,
140,
281,
143,
282,
283,
142,
145,
285,
148,
151,
286,
161,
288,
289,
147,
152,
287,
150,
291,
292,
154,
155,
293,
153,
158,
160,
294,
295,
157,
163,
169,
299,
300,
159,
162,
301,
164,
302,
165,
166,
167,
305,
306,
168,
307,
170,
308,
171,
310,
172,
311,
312,
313,
170,
314,
315,
174,
317,
174,
318,
175,
319,
321,
322,
323,
324,
325,
326
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 65,
above 42,
top 72,
bottom 67,
below 177,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 41,
top 75,
bottom 69,
below 178,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 44,
top 77,
bottom 74,
below 191,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 43,
top 80,
bottom 82,
below 196,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 45,
top 87,
bottom 86,
below 205,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 49,
top 96,
bottom 88,
below 212,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 90,
above 48,
top 99,
bottom 91,
below 213,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 95,
above 47,
top 101,
bottom 98,
below 221,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 11,
top 89,
bottom 102,
below 222,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 50,
top 97,
bottom 105,
below 226,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 106,
above 54,
top 110,
bottom 103,
below 236,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 51,
top 111,
bottom 113,
below 239,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 108,
above 53,
top 109,
bottom 114,
below 242,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 118,
above 55,
top 124,
bottom 116,
below 252,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 130,
above 56,
top 133,
bottom 129,
below 265,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 139,
above 58,
top 140,
bottom 138,
below 281,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 142,
above 59,
top 145,
bottom 141,
below 285,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 144,
above 60,
top 151,
bottom 148,
below 286,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 146,
above 62,
top 147,
bottom 152,
below 287,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 149,
above 61,
top 155,
bottom 154,
below 293,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 156,
above 64,
top 162,
bottom 159,
below 301,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
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{ -24374, 10, -4 },
{ -57301, 10, -4 },
{ -83972, 10, -4 },
{ -6812, 10, -3 },
{ -88416, 10, -4 },
{ -141685, 10, -4 },
{ -13434, 10, -3 },
{ -129552, 10, -4 },
{ -170337, 10, -4 },
{ -170811, 10, -4 },
{ -162055, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
63,
63,
65,
66,
76,
78,
84,
89,
90,
95,
96,
100,
106,
107,
108,
115,
115,
117,
117,
118,
120,
121,
122,
123,
125,
126,
127,
128,
130,
139,
142,
144,
146,
149,
150,
150,
153,
153,
156,
157,
160,
160,
163,
164,
165,
166,
168,
171,
172
},
aid2 {
157,
158,
72,
75,
44,
43,
45,
49,
99,
47,
11,
50,
54,
51,
53,
120,
121,
122,
123,
55,
125,
126,
127,
128,
131,
131,
132,
132,
56,
58,
59,
60,
62,
61,
153,
158,
157,
163,
64,
164,
165,
166,
168,
170,
171,
172,
170,
174,
174
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 578, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 40
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 30
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 72
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE00600000000000000000000000000162C58B003060
C180000000005801F400001E04100800000D3CE5DE06BECEF3C99208A80335F75C008280203122
3008D9A1BE6C980A76FEE2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2
S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propano
yl]amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propa
noyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo
-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]ami
no]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]am
ino]propanoyl]amino]-3-carboxy-propanoyl]amino]-5-[[(1R)-2-[[(1R)-2-[[(1R)-2-[
(2R)-2-carbamoylpyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hy
droxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-5-
oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4R)-4-[[(2R)-2-[[(2S)-2-[[[(2R)-1-[[(2R)-1-[(2S)-2-[[2-[[
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-acetamido-4-(methylthio)-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-ox
opropyl]amino]-3-carboxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-carb
oxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino
]-4-amino-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobut
yl]amino]-1-oxoethyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxometh
yl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]
amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carbamoyl-1-pyrrolidinyl]-3-hydrox
y-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carbox
y-1-oxopropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R
)-1-[(2R)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanyl
butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]am
ino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]ami
no]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]am
ino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidin
e-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-carboxypropanoyl]
amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carbam
oylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-ox
opropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2
S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoy
l]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl
]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutano
yl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-met
hylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propan
oyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carb
amoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-
oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[2-[[(2S
,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2
-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoy
l]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-
4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl
]amino]-4-methyl-pentanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-p
henyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-methylsulfan
yl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]am
ino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[
(2R)-2-aminocarbonylpyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]am
ino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis
(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2
S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-acetamido-4-(methylthio)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]
amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoy
l]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-keto-b
utanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino
]-4-(methylthio)butanoyl]prolyl]prolyl]amino]propanoyl]amino]-3-carboxy-propan
oyl]amino]-5-[[(1R)-2-[[(1R)-2-[[(1R)-2-[(2R)-2-carbamoylpyrrolidino]-2-keto-1
-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(carboxymethy
l)-2-keto-ethyl]amino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C112H150N24O38S2/c1-55(2)41-69(122-103(165)77(49-
89(149)150)131-106(168)79(51-91(153)154)129-98(160)70(42-59-19-10-8-11-20-59)1
23-105(167)78(50-90(151)152)130-100(162)73(45-62-52-115-65-24-15-14-23-64(62)6
5)126-96(158)67(34-39-175-6)118-58(5)139)97(159)127-74(46-84(113)141)101(163)1
25-72(43-60-21-12-9-13-22-60)107(169)133-92(57(4)138)109(171)116-53-85(142)119
-68(35-40-176-7)110(172)136-38-18-27-83(136)112(174)135-37-17-26-82(135)108(17
0)117-56(3)94(156)121-75(47-87(145)146)102(164)120-66(32-33-86(143)144)95(157)
128-76(48-88(147)148)104(166)124-71(44-61-28-30-63(140)31-29-61)99(161)132-80(
54-137)111(173)134-36-16-25-81(134)93(114)155/h8-15,19-24,28-31,52,55-57,66-83
,92,115,137-138,140H,16-18,25-27,32-51,53-54H2,1-7H3,(H2,113,141)(H2,114,155)(
H,116,171)(H,117,170)(H,118,139)(H,119,142)(H,120,164)(H,121,156)(H,122,165)(H
,123,167)(H,124,166)(H,125,163)(H,126,158)(H,127,159)(H,128,157)(H,129,160)(H,
130,162)(H,131,168)(H,132,161)(H,133,169)(H,143,144)(H,145,146)(H,147,148)(H,1
49,150)(H,151,152)(H,153,154)/t56-,57+,66+,67-,68-,69-,70-,71+,72-,73-,74-,75+
,76+,77-,78-,79-,80+,81+,82+,83+,92-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XKTZWUACRZHVAN-VADRZIEHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2504.0017836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C112H150N24O38S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2504.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O
)C(=O)NCC(=O)NC(CCSC)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC
(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CO)C(=O)N5CCCC5C(=O)
N)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C
(CC7=CNC8=CC=CC=C87)NC(=O)C(CCSC)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@@H]1C(
=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[
C@H](CC(=O)O)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@H](CO)C(=O)N4CCC[C@@H]4C(=O)
N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](
CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)NC(=O
)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCSC)NC(=O)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 102, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2502.9984288"
}
},
count {
heavy-atom 176,
atom-chiral 21,
atom-chiral-def 21,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}