PC-Compounds ::= {
{
id {
id cid 71481193
},
atoms {
aid {
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220,
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233,
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253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269
},
element {
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o,
o,
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o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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n,
n,
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n,
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n,
n,
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n,
n,
n,
n,
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n,
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c,
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h,
h
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bonds {
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2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
15,
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16,
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17,
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18,
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23,
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25,
26,
26,
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28,
28,
28,
29,
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30,
30,
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31,
31,
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32,
33,
33,
33,
34,
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34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
38,
39,
39,
40,
40,
40,
40,
41,
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42,
42,
42,
43,
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44,
44,
44,
45,
45,
45,
46,
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46,
47,
47,
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48,
48,
48,
49,
49,
49,
50,
50,
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51,
51,
51,
52,
52,
52,
53,
53,
53,
55,
55,
55,
57,
57,
57,
58,
58,
58,
59,
59,
59,
62,
62,
62,
63,
63,
63,
65,
65,
65,
66,
66,
66,
67,
67,
67,
69,
69,
69,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
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84,
84,
84,
85,
85,
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86,
86,
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90,
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91,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
95,
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122,
123,
124,
124,
125,
125,
126
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68,
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45,
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53,
76,
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48,
89,
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84,
193,
63,
88,
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70,
95,
208,
74,
102,
221,
100,
101,
231,
85,
116,
232,
94,
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241,
96,
242,
243,
97,
244,
245,
99,
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248,
112,
113,
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105,
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255,
106,
257,
258,
111,
261,
262,
121,
268,
269,
39,
49,
62,
127,
64,
128,
41,
55,
69,
129,
70,
130,
46,
54,
131,
47,
56,
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81,
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94,
177,
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82,
88,
180,
96,
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182,
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100,
97,
184,
185,
186,
187,
188,
99,
189,
190,
93,
191,
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91,
194,
195,
197,
198,
199,
98,
106,
200,
89,
92,
201,
202,
203,
204,
205,
206,
207,
101,
107,
103,
209,
210,
104,
211,
212,
105,
213,
214,
215,
216,
102,
217,
218,
219,
220,
222,
223,
109,
224,
225,
227,
228,
226,
110,
111,
229,
230,
108,
112,
233,
234,
114,
235,
113,
117,
118,
119,
115,
236,
237,
238,
239,
120,
115,
246,
250,
121,
122,
251,
124,
252,
125,
253,
123,
256,
259,
260,
123,
263,
264,
126,
265,
126,
266,
267
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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single,
single,
single,
single,
single,
single,
single,
single,
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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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 38,
above 39,
top 62,
bottom 49,
below 127,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 38,
bottom 64,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 41,
top 69,
bottom 55,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 16,
top 40,
bottom 70,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 17,
top 46,
bottom 54,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 18,
top 47,
bottom 56,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 19,
top 50,
bottom 60,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 20,
top 51,
bottom 61,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 22,
top 52,
bottom 68,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 21,
top 67,
bottom 71,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 24,
top 72,
bottom 76,
below 160,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 26,
top 82,
bottom 88,
below 180,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 23,
top 98,
bottom 106,
below 200,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 28,
top 92,
bottom 89,
below 201,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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3,
4,
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19,
20,
21,
22,
23,
24,
25,
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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,
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105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
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120,
121,
122,
123,
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126,
127,
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155,
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160,
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162,
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165,
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169,
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171,
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179,
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182,
183,
184,
185,
186,
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188,
189,
190,
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192,
193,
194,
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196,
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199,
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203,
204,
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208,
209,
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212,
213,
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218,
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232,
233,
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256,
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260,
261,
262,
263,
264,
265,
266,
267,
268,
269
},
conformers {
{
x {
{ 76534, 10, -4 },
{ 192709, 10, -4 },
{ 209638, 10, -4 },
{ 57429, 10, -4 },
{ 46714, 10, -4 },
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{ 160247, 10, -4 },
{ 8725, 10, -3 },
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{ 229208, 10, -4 },
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{ 81036, 10, -4 },
{ 255456, 10, -4 },
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{ 107285, 10, -4 },
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{ 130427, 10, -4 },
{ 61466, 10, -4 },
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{ 33822, 10, -4 },
{ 200318, 10, -4 },
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{ 300812, 10, -4 },
{ 101537, 10, -4 },
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{ 15621, 10, -3 },
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{ 975, 10, -2 },
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{ 235421, 10, -4 },
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{ 238993, 10, -4 },
{ 169567, 10, -4 },
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{ 77464, 10, -4 },
{ 94393, 10, -4 },
{ 37394, 10, -4 },
{ 123748, 10, -4 },
{ 196746, 10, -4 },
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{ 61466, 10, -4 },
{ 238528, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
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wedge-down,
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wedge-down,
wedge-down,
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aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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38,
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43,
44,
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63,
74,
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104,
107,
108,
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109,
109,
110,
113,
114,
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119,
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122,
124,
125
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aid2 {
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115,
120,
115,
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125,
123,
123,
126,
126
}
}
}
}
}
},
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 { 336, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 21
},
{
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 23
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 63
},
{
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 '00000371F07FFC00000000000000000000000000000162C000003060
C000000000005801FE00001E00100000000D28C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
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)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-a
mino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]ami
no]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl
]amino]acetyl]amino]-N-[(1S)-5-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-5-amin
o-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]
carbamoyl]pentyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]c
arbamoyl]pentyl]hexanamide"
},
{
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)-6-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[
[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-
methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3
-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S,3S)-2-[[
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-
3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]am
ino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]hexanamide"
},
{
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)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-
aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]
amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-
N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S<
/I>)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylp
ropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-ox
ohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan
-2-yl]hexanamide"
},
{
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)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-a
mino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]ami
no]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]a
mino]acetyl]amino]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-
1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxope
ntan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-y
l)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide"
},
{
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)-6-azanyl-N-[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-6-azanyl-
1-[[(2S)-6-azanyl-1-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propa
n-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexa
n-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylid
ene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-2-[2-[[(2S,3S)-2-[[(2S)-6-a
zanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(1H-indo
l-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino
]-3-methyl-pentanoyl]amino]ethanoylamino]hexanamide"
},
{
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)-6-amino-N-[(1S)-5-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[
[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-
methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-
2-keto-ethyl]carbamoyl]pentyl]-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-ami
no-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methy
l-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acet
yl]amino]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C89H143N23O14/c1-7-55(5)76(111-83(120)68(38-20-26
-44-94)104-80(117)65(35-17-23-41-91)106-85(122)71(46-54(3)4)109-86(123)72(102-
74(113)50-96)48-58-51-98-62-32-14-12-30-60(58)62)88(125)100-53-75(114)101-64(3
4-16-22-40-90)79(116)103-67(37-19-25-43-93)82(119)110-73(49-59-52-99-63-33-15-
13-31-61(59)63)87(124)107-66(36-18-24-42-92)81(118)105-69(39-21-27-45-95)84(12
1)112-77(56(6)8-2)89(126)108-70(78(97)115)47-57-28-10-9-11-29-57/h9-15,28-33,5
1-52,54-56,64-73,76-77,98-99H,7-8,16-27,34-50,53,90-96H2,1-6H3,(H2,97,115)(H,1
00,125)(H,101,114)(H,102,113)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,10
7,124)(H,108,126)(H,109,123)(H,110,119)(H,111,120)(H,112,121)/t55-,56-,64-,65-
,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KISBVABSBLGBCP-FSEAFIORSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "1758.11848633"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C89H143N23O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1759.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC
2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=CC=C3)C(
=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(
=O)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC
CCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O
)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)
[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CN"
},
{
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 { 635, 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 "1758.11848633"
}
},
count {
heavy-atom 126,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}