PC-Compounds ::= {
{
id {
id cid 71522200
},
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
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
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,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
58,
58,
58,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
70,
70,
70,
71,
71,
71,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
78,
78,
78,
79,
80,
80,
81,
81,
82,
82,
82,
84,
84,
84,
85,
85,
85,
86,
86,
87,
87,
87,
88,
88,
88,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
93,
95,
95,
95,
96,
96,
96,
97,
97,
98,
98,
98,
100,
100,
101,
101,
102,
102,
102,
103,
104,
104,
104,
105,
105,
106,
106,
106,
107,
107,
107,
108,
108,
108,
109,
109,
110,
110,
111,
111,
111,
112,
112,
114,
114,
116,
116,
116,
118,
118,
120,
120,
120,
121,
121,
121,
122,
122,
122,
123,
123,
124,
124,
124,
125,
125,
125,
127,
127,
127,
128,
128,
130,
130,
131,
131,
132,
133,
134,
135,
135,
136,
136,
137,
137,
138,
138,
139,
140,
140,
140
},
aid2 {
50,
51,
57,
59,
65,
72,
79,
83,
93,
94,
99,
103,
114,
277,
115,
278,
113,
117,
123,
280,
119,
126,
129,
134,
46,
49,
51,
50,
52,
149,
53,
59,
154,
55,
65,
159,
57,
63,
168,
64,
79,
181,
72,
74,
185,
69,
195,
196,
80,
93,
206,
83,
87,
207,
81,
213,
214,
88,
103,
228,
94,
97,
229,
92,
240,
241,
105,
117,
248,
106,
119,
251,
99,
253,
254,
111,
113,
255,
116,
126,
266,
112,
270,
271,
124,
134,
279,
132,
133,
282,
129,
284,
285,
137,
140,
291,
47,
50,
141,
48,
142,
143,
49,
144,
145,
146,
147,
53,
54,
57,
148,
150,
151,
56,
152,
153,
58,
59,
60,
61,
155,
156,
62,
157,
158,
160,
161,
162,
69,
163,
164,
68,
165,
166,
66,
72,
167,
65,
67,
169,
71,
170,
171,
70,
172,
173,
77,
174,
175,
176,
177,
75,
76,
178,
73,
179,
180,
81,
182,
183,
78,
83,
184,
186,
187,
188,
189,
190,
191,
86,
192,
82,
193,
194,
80,
84,
197,
198,
199,
85,
200,
201,
89,
202,
203,
92,
204,
205,
208,
209,
91,
99,
210,
90,
94,
98,
100,
101,
96,
211,
212,
95,
215,
216,
217,
218,
97,
102,
221,
222,
104,
219,
220,
223,
224,
225,
226,
227,
109,
230,
110,
231,
112,
232,
233,
105,
118,
234,
235,
114,
236,
107,
113,
237,
108,
238,
239,
120,
121,
242,
115,
243,
115,
244,
117,
122,
245,
246,
247,
249,
250,
119,
123,
252,
130,
256,
257,
258,
259,
260,
261,
262,
129,
263,
264,
127,
265,
125,
126,
267,
128,
268,
269,
272,
273,
274,
131,
132,
275,
276,
133,
135,
281,
136,
137,
138,
283,
139,
286,
287,
288,
139,
289,
290,
292,
293,
294
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
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,
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 46,
above 22,
top 47,
bottom 50,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 23,
top 54,
bottom 57,
below 148,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 25,
top 59,
bottom 58,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 26,
top 66,
bottom 72,
below 167,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 27,
top 67,
bottom 65,
below 169,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 28,
top 78,
bottom 83,
below 184,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 30,
top 84,
bottom 79,
below 197,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 31,
top 91,
bottom 99,
below 210,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 33,
top 94,
bottom 90,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 105,
above 36,
top 114,
bottom 103,
below 236,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 106,
above 37,
top 107,
bottom 113,
below 237,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 111,
above 39,
top 122,
bottom 117,
below 245,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 116,
above 40,
top 123,
bottom 119,
below 252,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 123,
above 17,
top 116,
bottom 127,
below 265,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 124,
above 42,
top 125,
bottom 126,
below 267,
parity clockwise,
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,
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
},
conformers {
{
x {
{ 114322, 10, -4 },
{ 116194, 10, -4 },
{ 97507, 10, -4 },
{ 1087, 10, -2 },
{ 125379, 10, -4 },
{ 128731, 10, -4 },
{ 155199, 10, -4 },
{ 111916, 10, -4 },
{ 136094, 10, -4 },
{ 10006, 10, -3 },
{ 14314, 10, -3 },
{ 84062, 10, -4 },
{ 104097, 10, -4 },
{ 188126, 10, -4 },
{ 45387, 10, -4 },
{ 81421, 10, -4 },
{ 72101, 10, -4 },
{ 42746, 10, -4 },
{ 72566, 10, -4 },
{ 6366, 10, -3 },
{ 79244, 10, -4 },
{ 98883, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
43,
43,
46,
52,
55,
63,
64,
74,
80,
87,
88,
89,
89,
100,
101,
105,
106,
109,
110,
111,
116,
123,
124,
128,
128,
131,
131,
133,
135,
136,
138
},
aid2 {
132,
133,
50,
23,
25,
26,
27,
28,
30,
31,
33,
100,
101,
109,
110,
36,
37,
115,
115,
39,
40,
17,
42,
131,
132,
133,
135,
136,
138,
139,
139
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 405, 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 26
},
{
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 26
},
{
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 69
},
{
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 '00000371F07FFE00000000000000000000000000000162C000003060
0000000000005801F400001E00100800000DBCE19E063EC6F3C99200A803357754008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000
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 "(2S)-N-[(1S)-2-[[(1R)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[[2
-[(2S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-c
arbamoyl-pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]p
yrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]-1-methyl-hex-5-enyl]carbamoyl]-3-methyl
-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carba
moyl]-1-methyl-hex-5-enyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[[(2S)-2-[[(
2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]pr
opanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]butanediamide"
},
{
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 "(2S)-N-[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2
-[(2S)-2-[[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamin
o-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohe
xan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methyl-1-oxohep
t-6-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxop
ropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-hydr
oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl
)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-4
-methyl-1-oxopentyl]amino]butanediamide"
},
{
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 "(2S)-N-[(2S)-1-[[(2R)-1-[[2-[[
(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[(2S)-2-[[(2S)
-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-d
iamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-
oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-methyl-1-oxohept-
6-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopro
pan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-hydrox
y-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2
S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]a
mino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide"
},
{
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 "(2S)-N-[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2
-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino
-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohex
an-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2
-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-
yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxohept-6-en-2-yl]amino]-3-hydroxy-1-ox
opropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-
(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]am
ino]butanediamide"
},
{
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 "(2S)-N-[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2
-[(2S)-2-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-1,6-bis(
azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-
oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidi
n-1-yl]-2-oxidanylidene-ethyl]amino]-2-methyl-1-oxidanylidene-hept-6-en-2-yl]a
mino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidan
ylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-methyl-1-oxidanylide
ne-hept-6-en-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2-[[
(2S,3R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-(methylamino)ethanoylamino]propanoyl]a
mino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]butanediamide"
},
{
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 "(2S)-N-[(1S)-2-[[(1R)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[[2
-[(2S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-c
arbamoyl-pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]p
yrrolidino]-2-keto-ethyl]carbamoyl]-1-methyl-hex-5-enyl]carbamoyl]-3-methyl-bu
tyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-1-m
ethyl-hex-5-enyl]amino]-2-keto-1-methylol-ethyl]-2-[[(2S)-2-[[(2S,3R)-3-hydrox
y-2-[[(2S)-3-(1H-indol-3-yl)-2-(sarcosylamino)propanoyl]amino]butanoyl]amino]-
4-methyl-pentanoyl]amino]succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C95H154N24O21/c1-11-13-21-39-94(8,118-89(136)73(5
5-120)115-86(133)72(50-75(100)123)113-84(131)68(46-56(3)4)114-91(138)79(58(7)1
21)116-87(134)71(107-76(124)52-102-10)49-60-51-103-63-29-16-15-28-62(60)63)92(
139)104-53-77(125)106-70(48-59-35-37-61(122)38-36-59)85(132)112-69(47-57(5)6)8
8(135)117-95(9,40-22-14-12-2)93(140)105-54-78(126)119-45-27-34-74(119)90(137)1
11-67(33-20-26-44-99)83(130)110-66(32-19-25-43-98)82(129)109-65(31-18-24-42-97
)81(128)108-64(80(101)127)30-17-23-41-96/h11-12,15-16,28-29,35-38,51,56-58,64-
74,79,102-103,120-122H,1-2,13-14,17-27,30-34,39-50,52-55,96-99H2,3-10H3,(H2,10
0,123)(H2,101,127)(H,104,139)(H,105,140)(H,106,125)(H,107,124)(H,108,128)(H,10
9,129)(H,110,130)(H,111,137)(H,112,132)(H,113,131)(H,114,138)(H,115,133)(H,116
,134)(H,117,135)(H,118,136)/t58-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,7
9+,94-,95-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VWQQPXIGBUHNFM-OCKYAFTKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1968.17539285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C95H154N24O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1968.4"
},
{
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(C)(CCCC=C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN
)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=
O)CNC(=O)C(C)(CCCC=C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)N
C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CNC"
},
{
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)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=
O)N[C@@H](CO)C(=O)N[C@](C)(CCCC=C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C
@@H](CC(C)C)C(=O)N[C@](C)(CCCC=C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=
O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC3=C
NC4=CC=CC=C43)NC(=O)CNC)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 { 736, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1967.17203802"
}
},
count {
heavy-atom 140,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}