PC-Compounds ::= {
{
id {
id cid 71460254
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
10,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
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,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
45,
47,
47,
47,
48,
48,
48,
49,
50,
50,
50,
52,
52,
53,
53,
54,
54,
54,
55,
55,
57,
57,
57,
58,
58,
61,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
67,
67,
67,
68,
68,
70,
70,
70,
72,
72,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88
},
aid2 {
36,
40,
46,
49,
51,
56,
64,
149,
59,
60,
66,
69,
71,
73,
89,
166,
31,
49,
103,
33,
46,
104,
36,
42,
108,
40,
41,
109,
44,
45,
111,
50,
51,
123,
43,
66,
126,
47,
59,
128,
55,
60,
130,
56,
61,
131,
53,
141,
142,
63,
145,
146,
69,
147,
148,
71,
152,
153,
73,
159,
160,
31,
32,
90,
91,
36,
92,
37,
38,
93,
34,
40,
94,
35,
95,
96,
39,
45,
97,
98,
99,
100,
101,
102,
44,
52,
48,
51,
105,
53,
56,
106,
46,
54,
107,
58,
110,
57,
60,
112,
69,
113,
114,
55,
59,
64,
115,
62,
116,
117,
118,
71,
119,
120,
121,
122,
68,
124,
125,
65,
127,
67,
73,
129,
65,
132,
66,
70,
133,
134,
135,
136,
72,
137,
138,
75,
76,
74,
139,
140,
77,
78,
81,
82,
79,
143,
80,
144,
84,
150,
85,
151,
83,
154,
83,
155,
86,
156,
87,
157,
158,
88,
161,
88,
162,
89,
163,
89,
164,
165
},
order {
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 15,
top 30,
bottom 36,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 16,
top 34,
bottom 40,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 18,
top 48,
bottom 51,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 17,
top 53,
bottom 56,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 21,
top 54,
bottom 46,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 22,
top 57,
bottom 60,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 20,
top 64,
bottom 59,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 24,
top 67,
bottom 73,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 26,
top 70,
bottom 66,
below 133,
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,
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
},
conformers {
{
x {
{ 9828, 10, -3 },
{ 175315, 10, -4 },
{ 181994, 10, -4 },
{ 115209, 10, -4 },
{ 158386, 10, -4 },
{ 65819, 10, -4 },
{ 135244, 10, -4 },
{ 125925, 10, -4 },
{ 96104, 10, -4 },
{ 198922, 10, -4 },
{ 168171, 10, -4 },
{ 191779, 10, -4 },
{ 35998, 10, -4 },
{ 180282, 10, -4 },
{ 98746, 10, -4 },
{ 169102, 10, -4 },
{ 85389, 10, -4 },
{ 158852, 10, -4 },
{ 149532, 10, -4 },
{ 145495, 10, -4 },
{ 182459, 10, -4 },
{ 122353, 10, -4 },
{ 108996, 10, -4 },
{ 62247, 10, -4 },
{ 75138, 10, -4 },
{ 176245, 10, -4 },
{ 184635, 10, -4 },
{ 208242, 10, -4 },
{ 4889, 10, -3 },
{ 111637, 10, -4 },
{ 101852, 10, -4 },
{ 114744, 10, -4 },
{ 162423, 10, -4 },
{ 152638, 10, -4 },
{ 149532, 10, -4 },
{ 95174, 10, -4 },
{ 124529, 10, -4 },
{ 108066, 10, -4 },
{ 14007, 10, -3 },
{ 16553, 10, -3 },
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{ 112568, 10, -4 },
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{ 81817, 10, -4 },
{ 19535, 10, -3 },
{ 102317, 10, -4 },
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{ 80106, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
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{ 2, 10, 0 },
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{ 11667, 10, -3 },
{ 16849, 10, -3 },
{ 152433, 10, -4 },
{ 1465, 10, -2 },
{ 125808, 10, -4 },
{ 130596, 10, -4 },
{ 12325, 10, -3 },
{ 11268, 10, -3 },
{ 103925, 10, -4 },
{ 103451, 10, -4 },
{ 92679, 10, -4 },
{ 167176, 10, -4 },
{ 166099, 10, -4 },
{ 76784, 10, -4 },
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{ 13689, 10, -3 },
{ 131409, 10, -4 },
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{ 85642, 10, -4 },
{ 195556, 10, -4 },
{ 201489, 10, -4 },
{ 96848, 10, -4 },
{ 98492, 10, -4 },
{ 143569, 10, -4 },
{ 109667, 10, -4 },
{ 115599, 10, -4 },
{ 176392, 10, -4 },
{ 131409, 10, -4 },
{ 124279, 10, -4 },
{ 54388, 10, -4 },
{ 115063, 10, -4 },
{ 64173, 10, -4 },
{ 11738, 10, -3 },
{ 18189, 10, -3 },
{ 147392, 10, -4 },
{ 145748, 10, -4 },
{ 11738, 10, -3 },
{ 49561, 10, -4 },
{ 55493, 10, -4 },
{ 198178, 10, -4 },
{ 196535, 10, -4 },
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{ 172105, 10, -4 },
{ 186561, 10, -4 },
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{ 24752, 10, -4 },
{ 170644, 10, -4 },
{ 197315, 10, -4 },
{ 13933, 10, -4 },
{ 184423, 10, -4 }
},
y {
{ 89494, 10, -4 },
{ -9328, 10, -4 },
{ -16771, 10, -4 },
{ 57659, 10, -4 },
{ 22507, 10, -4 },
{ 73802, 10, -4 },
{ 3533, 10, -3 },
{ 6815, 10, -4 },
{ 27082, 10, -4 },
{ -48605, 10, -4 },
{ 24569, 10, -4 },
{ -14708, 10, -4 },
{ 94069, 10, -4 },
{ -105636, 10, -4 },
{ 6304, 10, -3 },
{ -28338, 10, -4 },
{ 77926, 10, -4 },
{ -3947, 10, -4 },
{ -48557, 10, -4 },
{ 10939, 10, -4 },
{ -43224, 10, -4 },
{ 23763, 10, -4 },
{ 38649, 10, -4 },
{ 9075, 10, -3 },
{ 102318, 10, -4 },
{ -62234, 10, -4 },
{ 19188, 10, -4 },
{ -20089, 10, -4 },
{ 105636, 10, -4 },
{ 74608, 10, -4 },
{ 72546, 10, -4 },
{ 84113, 10, -4 },
{ -20895, 10, -4 },
{ -22957, 10, -4 },
{ -32462, 10, -4 },
{ 79988, 10, -4 },
{ 86175, 10, -4 },
{ 91556, 10, -4 },
{ -3551, 10, -3 },
{ -1139, 10, -3 },
{ 5558, 10, -4 },
{ 85369, 10, -4 },
{ -33719, 10, -4 },
{ -4551, 10, -3 },
{ -4051, 10, -3 },
{ -26276, 10, -4 },
{ 21701, 10, -4 },
{ 7621, 10, -4 },
{ 55597, 10, -4 },
{ 18382, 10, -4 },
{ 13001, 10, -4 },
{ -3051, 10, -3 },
{ 94875, 10, -4 },
{ -31657, 10, -4 },
{ 46092, 10, -4 },
{ 83307, 10, -4 },
{ 12196, 10, -4 },
{ -5051, 10, -3 },
{ 1632, 10, -3 },
{ 29144, 10, -4 },
{ 88688, 10, -4 },
{ -3551, 10, -3 },
{ -60172, 10, -4 },
{ 27887, 10, -4 },
{ -4551, 10, -3 },
{ -50667, 10, -4 },
{ 79183, 10, -4 },
{ 10133, 10, -4 },
{ 17126, 10, -4 },
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{ 96131, 10, -4 },
{ -77121, 10, -4 },
{ 628, 10, -4 },
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{ -1434, 10, -4 },
{ 15514, 10, -4 },
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{ -16761, 10, -4 },
{ -22084, 10, -4 },
{ 80108, 10, -4 },
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{ 92242, 10, -4 },
{ 95696, 10, -4 },
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{ 49012, 10, -4 },
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{ 5999, 10, -4 },
{ 11322, 10, -4 },
{ -44503, 10, -4 },
{ -5671, 10, -3 },
{ 29656, 10, -4 },
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{ 39928, 10, -4 },
{ 96643, 10, -4 },
{ -3241, 10, -3 },
{ -55558, 10, -4 },
{ 24967, 10, -4 },
{ 32766, 10, -4 },
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{ 78309, 10, -4 },
{ -70536, 10, -4 },
{ -62736, 10, -4 },
{ 108211, 10, -4 },
{ 101039, 10, -4 },
{ -3986, 10, -4 },
{ 2347, 10, -3 },
{ -68128, 10, -4 },
{ -5762, 10, -3 },
{ 25081, 10, -4 },
{ 14573, 10, -4 },
{ 41224, 10, -4 },
{ 90457, 10, -4 },
{ 63001, 10, -4 },
{ -14196, 10, -4 },
{ -24704, 10, -4 },
{ -7327, 10, -4 },
{ 20129, 10, -4 },
{ -74568, 10, -4 },
{ -83285, 10, -4 },
{ 473, 10, -3 },
{ 110251, 10, -4 },
{ 106915, 10, -4 },
{ 87116, 10, -4 },
{ 5966, 10, -3 },
{ -89966, 10, -4 },
{ -98684, 10, -4 },
{ 71718, 10, -4 },
{ -110251, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
31,
33,
35,
35,
39,
39,
41,
42,
43,
44,
47,
50,
52,
58,
61,
62,
63,
68,
68,
72,
72,
74,
74,
75,
76,
77,
78,
79,
80,
81,
82,
84,
85,
86,
87
},
aid2 {
44,
45,
15,
16,
39,
45,
44,
52,
18,
17,
21,
58,
22,
20,
62,
65,
24,
65,
26,
75,
76,
77,
78,
81,
82,
79,
80,
84,
85,
83,
83,
86,
87,
88,
88,
89,
89
}
}
}
}
}
},
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 { 242, 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 16
},
{
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 17
},
{
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 35
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CE19E063EC6F2C99200A803357754008280203122
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-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(aminomethyl)-2-oxo
-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethy
l]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-(1H-in
dol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]ami
no]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-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-3-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopro
pan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phe
nylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]am
ino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-
1-oxopropyl]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-[[(2S)-4-amino-
1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-amino-1-
[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]
-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]
amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)pr
opanoyl]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-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-3-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopro
pan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phe
nylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]am
ino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)p
ropanoyl]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-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(
2S)-1-[[(2S)-3-azanyl-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]a
mino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]
amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino
]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-
yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2-azanyl-3-(
4-hydroxyphenyl)propanoyl]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-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-1-(aminomethyl)-2-ke
to-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-
ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-1-(1H-ind
ol-3-ylmethyl)-2-keto-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]ami
no]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/C60H77N15O14/c1-32(2)21-42(55(84)74-47(28-61)59(8
8)69-41(52(65)81)23-33-11-5-3-6-12-33)68-51(80)30-67-54(83)43(24-34-13-7-4-8-1
4-34)71-60(89)48(31-76)75-58(87)46(27-50(64)79)73-56(85)44(25-36-29-66-40-16-1
0-9-15-38(36)40)72-57(86)45(26-49(63)78)70-53(82)39(62)22-35-17-19-37(77)20-18
-35/h3-20,29,32,39,41-48,66,76-77H,21-28,30-31,61-62H2,1-2H3,(H2,63,78)(H2,64,
79)(H2,65,81)(H,67,83)(H,68,80)(H,69,88)(H,70,82)(H,71,89)(H,72,86)(H,73,85)(H
,74,84)(H,75,87)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HTIXSPCSTQKIDF-XCLFSWKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "1231.57744219"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C60H77N15O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1232.3"
},
{
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)CC(C(=O)NC(CN)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=
O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C
(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)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 "CC(C)C[C@@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=
O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[
C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N"
},
{
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 { 5, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1231.57744219"
}
},
count {
heavy-atom 89,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}