PC-Compounds ::= {
{
id {
id cid 70692205
},
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
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
11,
12,
12,
13,
14,
15,
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,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
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,
49,
50,
50,
50,
54,
54,
54,
55,
55,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
63,
64,
65,
66,
66,
66,
69,
69,
70,
70,
71,
71,
71,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
77,
79,
79,
80,
80,
81,
82,
82,
82,
84,
84,
84,
86,
86,
86,
88,
88,
88,
89,
89,
89,
90,
90,
91,
91,
93,
93,
93,
94,
94,
94,
97,
97,
97,
99,
99,
101,
101,
102,
102,
103,
103,
105,
105,
106,
106
},
aid2 {
51,
52,
53,
56,
67,
68,
79,
182,
78,
83,
85,
87,
187,
90,
188,
87,
92,
98,
107,
213,
43,
51,
119,
44,
53,
120,
45,
52,
121,
46,
68,
127,
54,
56,
130,
64,
65,
145,
67,
71,
147,
66,
83,
155,
74,
78,
158,
69,
95,
70,
96,
85,
86,
167,
82,
92,
169,
75,
100,
88,
183,
184,
91,
104,
95,
189,
190,
95,
191,
192,
96,
193,
194,
96,
195,
196,
98,
199,
200,
100,
201,
202,
100,
203,
204,
101,
207,
208,
104,
209,
210,
104,
211,
212,
48,
52,
108,
49,
51,
109,
50,
56,
110,
47,
53,
111,
60,
61,
112,
57,
113,
114,
58,
115,
116,
55,
117,
118,
59,
67,
122,
62,
64,
69,
123,
124,
70,
125,
126,
63,
128,
129,
131,
132,
133,
134,
135,
136,
65,
72,
75,
137,
138,
139,
76,
68,
73,
140,
141,
142,
143,
144,
78,
79,
146,
80,
148,
87,
150,
151,
77,
85,
149,
152,
153,
81,
154,
84,
156,
157,
159,
160,
81,
161,
162,
83,
90,
163,
91,
164,
165,
93,
98,
166,
89,
92,
168,
94,
170,
171,
172,
173,
174,
175,
99,
176,
177,
97,
178,
179,
101,
180,
181,
102,
103,
185,
186,
105,
197,
106,
198,
107,
205,
107,
206
},
order {
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 43,
above 17,
top 48,
bottom 52,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 18,
top 49,
bottom 51,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 19,
top 50,
bottom 56,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 20,
top 47,
bottom 53,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 21,
top 59,
bottom 67,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 24,
top 73,
bottom 68,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 23,
top 79,
bottom 78,
below 146,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 25,
top 77,
bottom 85,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 29,
top 90,
bottom 83,
below 163,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 28,
top 93,
bottom 98,
below 166,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 31,
top 89,
bottom 92,
below 168,
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
},
conformers {
{
x {
{ 91921, 10, -4 },
{ 72816, 10, -4 },
{ 621, 10, -2 },
{ 89744, 10, -4 },
{ 122206, 10, -4 },
{ 81205, 10, -4 },
{ 148455, 10, -4 },
{ 139135, 10, -4 },
{ 84312, 10, -4 },
{ 171597, 10, -4 },
{ 38493, 10, -4 },
{ 77168, 10, -4 },
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{ 86953, 10, -4 },
{ 201417, 10, -4 },
{ 2272, 10, -2 },
{ 79029, 10, -4 },
{ 78564, 10, -4 },
{ 89279, 10, -4 },
{ 68314, 10, -4 },
{ 102636, 10, -4 },
{ 73281, 10, -4 },
{ 125778, 10, -4 },
{ 67848, 10, -4 },
{ 152027, 10, -4 },
{ 111491, 10, -4 },
{ 4253, 10, -3 },
{ 175169, 10, -4 },
{ 90525, 10, -4 },
{ 116458, 10, -4 },
{ 106523, 10, -4 },
{ 165849, 10, -4 },
{ 124383, 10, -4 },
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{ 26067, 10, -4 },
{ 29639, 10, -4 },
{ 188525, 10, -4 },
{ 12003, 10, -3 },
{ 103567, 10, -4 },
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{ 152957, 10, -4 },
{ 85708, 10, -4 },
{ 75457, 10, -4 },
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{ 74992, 10, -4 },
{ 84777, 10, -4 },
{ 95492, 10, -4 },
{ 65672, 10, -4 },
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{ 79117, 10, -4 },
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{ 64742, 10, -4 },
{ 1191, 10, -2 },
{ 7142, 10, -3 },
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{ 135563, 10, -4 },
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{ 18806, 10, -3 },
{ 11988, 10, -3 },
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{ 32745, 10, -4 },
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{ 9607, 10, -3 },
{ 118356, 10, -4 },
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{ 70808, 10, -4 },
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{ 133637, 10, -4 },
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{ 55158, 10, -4 },
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{ 55158, 10, -4 },
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{ 41129, 10, -4 },
{ 41129, 10, -4 },
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{ 180813, 10, -4 },
{ 173242, 10, -4 },
{ 109484, 10, -4 },
{ 94666, 10, -4 },
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{ 11259, 10, -3 },
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{ 34353, 10, -4 },
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{ 130449, 10, -4 },
{ 120242, 10, -4 },
{ 134021, 10, -4 },
{ 126028, 10, -4 },
{ 27993, 10, -4 },
{ 2, 10, 0 },
{ 23572, 10, -4 },
{ 33779, 10, -4 },
{ 196811, 10, -4 },
{ 202598, 10, -4 },
{ 192666, 10, -4 },
{ 182459, 10, -4 },
{ 118104, 10, -4 },
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{ 10164, 10, -3 },
{ 99426, 10, -4 },
{ 212663, 10, -4 },
{ 218449, 10, -4 },
{ 149089, 10, -4 },
{ 141096, 10, -4 },
{ 167494, 10, -4 },
{ 175487, 10, -4 },
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y {
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style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
43,
44,
45,
46,
54,
55,
55,
62,
62,
65,
66,
71,
72,
74,
76,
80,
82,
86,
88,
99,
99,
102,
103,
105,
106
},
aid2 {
64,
65,
17,
18,
19,
20,
21,
62,
64,
65,
72,
76,
24,
23,
80,
25,
81,
81,
29,
28,
31,
102,
103,
105,
106,
107,
107
}
}
}
}
}
},
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",
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 303, 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 22
},
{
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,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 50
},
{
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 '00000371F07FFE000000000000000000000000000001600000003060
0000000000005801F400001E00100800000D2CE19E063FCEF2C99200A80335F77C008280213122
2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000
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 "(3S)-4-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)
-2-[[(1S)-1-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-
4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-
butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]
carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]amino]-3-[[(2S)-2-[[(2
S)-2,6-diaminohexanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoic 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 "(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)
-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diam
inomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]
-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopr
opan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diamin
omethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[
[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-ox
obutanoic 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 "(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S
)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylidenea
mino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminometh
ylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-y
l]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethyli
deneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S<
/I>)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-ox
obutanoic 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 "(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)
-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diam
inomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]
-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopr
opan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diamin
omethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[
[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan
oic 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 "(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)
-1-[[(2S)-1-[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]am
ino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxid
anyl-1-oxidanylidene-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxid
anylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]ami
no]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-5-[bis(
azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidany
lidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-ox
idanyl-propanoyl]amino]-4-oxidanylidene-butanoic 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 "(3S)-4-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)
-2-[[(1S)-1-[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-4-guani
dino-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-guanidino-butyl]amino]-
1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4
-guanidino-butyl]carbamoyl]-2-methyl-propyl]amino]-3-[[(2S)-2-[[(2S)-2,6-diami
nohexanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butyric 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/C65H106N26O16/c1-33(2)50(91-58(104)46(29-49(95)96
)88-60(106)47(31-92)89-52(98)38(67)12-5-6-22-66)61(107)85-43(17-10-26-80-65(75
)76)53(99)82-41(15-8-24-78-63(71)72)55(101)87-45(28-35-30-81-39-13-4-3-11-37(3
5)39)57(103)83-42(16-9-25-79-64(73)74)56(102)90-48(32-93)59(105)84-40(14-7-23-
77-62(69)70)54(100)86-44(51(68)97)27-34-18-20-36(94)21-19-34/h3-4,11,13,18-21,
30,33,38,40-48,50,81,92-94H,5-10,12,14-17,22-29,31-32,66-67H2,1-2H3,(H2,68,97)
(H,82,99)(H,83,103)(H,84,105)(H,85,107)(H,86,100)(H,87,101)(H,88,106)(H,89,98)
(H,90,102)(H,91,104)(H,95,96)(H4,69,70,77)(H4,71,72,78)(H4,73,74,79)(H4,75,76,
80)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,50-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QOMKOUUXSWYLJC-IUSQRRNMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -103, 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 "1506.82801140"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C65H106N26O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1507.7"
},
{
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)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=C
NC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=
C(C=C3)O)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)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@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)
N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O
)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@H](CC(=O)O)NC
(=O)[C@H](CO)NC(=O)[C@H](CCCCN)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 { 758, 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 "1506.82801140"
}
},
count {
heavy-atom 107,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}