PC-Compounds ::= {
{
id {
id cid 71508527
},
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
},
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,
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,
12,
13,
14,
15,
16,
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,
69,
70,
70,
71,
71,
71,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
82,
82,
82,
83,
83,
84,
85,
85,
85,
86,
86,
87,
87,
87,
89,
89,
89,
90,
90,
90,
92,
92,
92,
93,
94,
94,
94,
96,
96,
97,
97,
97,
98,
98,
99,
99,
99,
100,
100,
101,
101,
101,
102,
102,
103,
103,
104,
104,
106,
106,
106,
107,
107,
107,
109,
109,
109,
110,
110,
110,
111,
111,
111,
113,
113,
114,
114,
115,
115,
115,
117,
117,
117,
118,
118,
120,
120,
120,
121,
121,
121,
122,
122,
123,
123,
123,
126,
126,
126,
127,
127,
127,
128,
128,
129,
129,
130,
131,
132,
133,
133,
134,
134,
135,
135,
136,
136,
137,
138,
138,
138
},
aid2 {
50,
51,
57,
59,
65,
72,
81,
88,
91,
93,
95,
102,
259,
105,
108,
112,
116,
272,
122,
274,
119,
124,
125,
132,
46,
49,
51,
50,
52,
146,
53,
57,
154,
54,
65,
157,
59,
63,
166,
64,
81,
179,
72,
77,
186,
70,
201,
202,
74,
93,
208,
83,
95,
213,
88,
94,
214,
91,
97,
219,
86,
222,
223,
98,
108,
232,
106,
112,
242,
100,
245,
246,
107,
119,
249,
105,
260,
261,
117,
125,
263,
118,
270,
271,
123,
132,
273,
124,
275,
276,
130,
131,
278,
135,
138,
285,
47,
50,
139,
48,
140,
141,
49,
142,
143,
144,
145,
53,
55,
59,
147,
148,
149,
56,
57,
61,
58,
150,
151,
60,
152,
153,
62,
155,
156,
66,
158,
159,
160,
161,
162,
70,
163,
164,
68,
72,
165,
65,
67,
167,
73,
168,
169,
69,
170,
171,
71,
172,
173,
78,
79,
174,
175,
176,
76,
177,
178,
84,
180,
75,
87,
88,
80,
181,
182,
86,
183,
184,
85,
91,
185,
187,
188,
189,
190,
191,
192,
82,
193,
194,
83,
84,
195,
196,
89,
197,
198,
90,
199,
200,
206,
207,
203,
204,
205,
96,
209,
210,
92,
211,
212,
100,
215,
216,
98,
95,
217,
218,
103,
104,
99,
105,
221,
102,
220,
101,
224,
225,
226,
227,
110,
230,
231,
228,
229,
113,
233,
114,
234,
108,
115,
235,
109,
112,
236,
111,
237,
238,
118,
239,
240,
120,
121,
241,
116,
243,
116,
244,
124,
247,
248,
119,
122,
250,
251,
252,
253,
254,
255,
256,
257,
258,
127,
262,
125,
126,
264,
128,
265,
266,
267,
268,
269,
129,
130,
131,
133,
277,
134,
135,
136,
279,
137,
280,
281,
282,
137,
283,
284,
286,
287,
288
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
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,
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,
double,
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,
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,
double,
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 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 23,
top 55,
bottom 59,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 25,
top 56,
bottom 57,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 26,
top 68,
bottom 72,
below 165,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 27,
top 67,
bottom 65,
below 167,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 30,
top 87,
bottom 75,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 28,
top 85,
bottom 91,
below 185,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 31,
top 89,
bottom 81,
below 197,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 33,
top 99,
bottom 105,
below 221,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 35,
top 102,
bottom 93,
below 220,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 106,
above 36,
top 115,
bottom 108,
below 235,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 38,
top 109,
bottom 112,
below 236,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 40,
top 122,
bottom 119,
below 250,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 122,
above 17,
top 117,
bottom 127,
below 262,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 123,
above 42,
top 126,
bottom 125,
below 264,
parity counterclockwise,
type tetrahedral
},
planar {
left 73,
ltop 66,
lbottom 180,
right 84,
rtop 82,
rbottom 198,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 152807, 10, -4 },
{ 173911, 10, -4 },
{ 16525, 10, -3 },
{ 116844, 10, -4 },
{ 20189, 10, -3 },
{ 96629, 10, -4 },
{ 231032, 10, -4 },
{ 169557, 10, -4 },
{ 66018, 10, -4 },
{ 171105, 10, -4 },
{ 193394, 10, -4 },
{ 191873, 10, -4 },
{ 45803, 10, -4 },
{ 183681, 10, -4 },
{ 150044, 10, -4 },
{ 251066, 10, -4 },
{ 107343, 10, -4 },
{ 141852, 10, -4 },
{ 184553, 10, -4 },
{ 108214, 10, -4 },
{ 100023, 10, -4 },
{ 15659, 10, -3 },
{ 135865, 10, -4 },
{ 17391, 10, -3 },
{ 189642, 10, -4 },
{ 111492, 10, -4 },
{ 216372, 10, -4 },
{ 85039, 10, -4 },
{ 119808, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
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aromatic,
aromatic,
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aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
44,
44,
46,
52,
54,
63,
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74,
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83,
96,
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128,
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aid2 {
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131,
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23,
61,
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67,
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33,
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40,
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133,
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136,
137,
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}
}
}
}
}
},
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 { 403, 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 53
},
{
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-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(1S)
-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl
]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pyrrolidin-1-yl]
-2-oxo-ethyl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-3-isobutyl-12,21-dimethyl-
2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-(hydroxyme
thyl)-2-oxo-ethyl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2
-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentan
oyl]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-[[(3S,6S,12S,16Z,21S)-21-[[[2-[(2S)-2-[[[(2
S)-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-oxohexan-2-yl]amino
]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]amino]-oxomethyl]-6-[(4-hydroxyphenyl)
methyl]-12,21-dimethyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacy
cloheneicos-16-en-12-yl]amino]-3-hydroxy-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-[[(3S,6S
,12S,16Z,21S)-21-[[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-oxohexan
-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-6-[(4-hydroxyphenyl)met
hyl]-12,21-dimethyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclo
henicos-16-en-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2<
I>S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(m
ethylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amin
o]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-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(2S)
-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-y
l]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamo
yl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-12,21-di
methyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en
-12-yl]amino]-3-hydroxy-1-oxopropan-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]amino]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-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(2S)
-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-1,6-bis(azanyl)-1-oxida
nylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-h
exan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxida
nylidene-ethyl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-12,21-dimethyl-3-(2-meth
ylpropyl)-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-16-en-
12-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]amino]-3-oxid
anyl-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-[[(3S,6S,12S,16Z,21S)-21-[[2-[(2S)-2-[[(1S)
-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl
]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]pyrrolidino]-2-k
eto-ethyl]carbamoyl]-6-(4-hydroxybenzyl)-3-isobutyl-2,5,8,11-tetraketo-12,21-d
imethyl-1,4,7,10-tetrazacycloheneicos-16-en-12-yl]amino]-2-keto-1-methylol-eth
yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-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/C93H150N24O21/c1-54(2)44-66(112-89(136)77(56(5)11
9)114-85(132)69(105-74(122)50-100-8)47-58-49-101-61-27-14-13-26-60(58)61)82(12
9)111-70(48-73(98)121)84(131)113-71(53-118)87(134)116-92(6)37-19-11-9-10-12-20
-38-93(7,115-86(133)67(45-55(3)4)110-83(130)68(104-75(123)51-102-90(92)137)46-
57-33-35-59(120)36-34-57)91(138)103-52-76(124)117-43-25-32-72(117)88(135)109-6
5(31-18-24-42-97)81(128)108-64(30-17-23-41-96)80(127)107-63(29-16-22-40-95)79(
126)106-62(78(99)125)28-15-21-39-94/h9-10,13-14,26-27,33-36,49,54-56,62-72,77,
100-101,118-120H,11-12,15-25,28-32,37-48,50-53,94-97H2,1-8H3,(H2,98,121)(H2,99
,125)(H,102,137)(H,103,138)(H,104,123)(H,105,122)(H,106,126)(H,107,127)(H,108,
128)(H,109,135)(H,110,130)(H,111,129)(H,112,136)(H,113,131)(H,114,132)(H,115,1
33)(H,116,134)/b10-9-/t56-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,77+,92+
,93+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KUXHDYOSWPUVOX-OUQXGQDDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -16, 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 "1939.14073789"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C93H150N24O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1940.3"
},
{
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)CC1C(=O)NC(CCCC=CCCCC(C(=O)NCC(=O)NC(C(=O)N1)CC2=CC=C
(C=C2)O)(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3
=CNC4=CC=CC=C43)NC(=O)CNC)(C)C(=O)NCC(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(
=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N"
},
{
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@]1(CCC/C=C\CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC1
=O)CC2=CC=C(C=C2)O)CC(C)C)(C)C(=O)NCC(=O)N3CCC[C@H]3C(=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)C)NC(=O)[C@H](CC4=CNC
5=CC=CC=C54)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 "1939.14073789"
}
},
count {
heavy-atom 138,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}