PC-Compounds ::= {
{
id {
id cid 71571544
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
8,
9,
10,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17,
18,
19,
20,
21,
21,
22,
23,
24,
25,
26,
26,
27,
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,
49,
50,
50,
50,
51,
51,
51,
52,
52,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
60,
61,
61,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
69,
70,
70,
70,
71,
71,
72,
72,
73,
73,
73,
75,
75,
75,
76,
76,
76,
78,
78,
79,
79,
80,
80,
80,
81,
81,
82,
82,
82,
83,
83,
84,
84,
85,
85,
85,
87,
88,
88,
90,
90,
91,
91,
92,
92,
92,
93,
93,
94,
94,
95,
95,
95,
96,
96,
97,
97,
98,
98,
98,
101,
101,
101,
102,
102,
102,
103,
103,
104,
104,
105,
105,
107,
107,
107,
108,
108,
108,
109,
109,
109,
111,
111,
112,
112,
113,
113,
113,
114,
114,
114,
115,
115,
116,
116,
117,
118,
118,
118,
120,
120,
120,
121,
121,
123,
123,
124,
124,
127,
128,
128,
128,
129,
129,
129,
131,
131,
131,
132,
132,
132
},
aid2 {
121,
132,
53,
54,
58,
157,
59,
60,
62,
68,
69,
74,
187,
74,
77,
86,
202,
87,
89,
100,
227,
99,
106,
110,
119,
122,
244,
122,
125,
126,
130,
133,
250,
133,
134,
49,
52,
54,
53,
56,
143,
55,
60,
147,
59,
64,
153,
61,
69,
158,
62,
161,
162,
68,
70,
167,
71,
87,
176,
77,
82,
179,
89,
92,
191,
88,
199,
200,
98,
99,
201,
93,
211,
212,
102,
106,
208,
108,
110,
218,
118,
119,
228,
125,
129,
238,
126,
242,
243,
130,
248,
249,
134,
251,
252,
50,
53,
135,
51,
136,
137,
52,
138,
139,
140,
141,
55,
57,
142,
58,
59,
144,
62,
145,
146,
63,
148,
61,
65,
149,
150,
151,
152,
66,
68,
154,
67,
155,
156,
72,
159,
160,
74,
163,
164,
71,
73,
77,
165,
75,
166,
78,
79,
76,
168,
169,
81,
170,
171,
80,
172,
173,
83,
174,
84,
175,
88,
177,
178,
90,
91,
85,
89,
180,
86,
181,
86,
182,
94,
183,
184,
93,
185,
186,
96,
188,
97,
189,
95,
99,
190,
192,
193,
103,
104,
105,
194,
195,
100,
196,
100,
197,
101,
106,
198,
109,
203,
204,
107,
110,
205,
111,
206,
112,
207,
115,
116,
114,
209,
210,
113,
119,
213,
122,
214,
215,
117,
216,
117,
217,
121,
219,
220,
126,
221,
222,
123,
223,
124,
224,
225,
120,
125,
226,
128,
229,
230,
231,
232,
127,
233,
127,
234,
235,
130,
236,
237,
131,
133,
239,
134,
240,
241,
245,
246,
247
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 49,
above 29,
top 50,
bottom 53,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 31,
top 57,
bottom 54,
below 142,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 30,
top 58,
bottom 59,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 4,
top 56,
bottom 63,
below 148,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 33,
top 65,
bottom 60,
below 149,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 32,
top 66,
bottom 68,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 35,
top 73,
bottom 77,
below 165,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 36,
top 75,
bottom 69,
below 166,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 37,
top 85,
bottom 89,
below 180,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 38,
top 95,
bottom 99,
below 190,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 40,
top 101,
bottom 106,
below 198,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 102,
above 42,
top 107,
bottom 110,
below 205,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 108,
above 43,
top 113,
bottom 119,
below 213,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 118,
above 44,
top 120,
bottom 125,
below 226,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 129,
above 45,
top 131,
bottom 133,
below 239,
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
},
conformers {
{
x {
{ 126708, 10, -4 },
{ 58721, 10, -4 },
{ 57297, 10, -4 },
{ 50061, 10, -4 },
{ 67382, 10, -4 },
{ 64729, 10, -4 },
{ 4155, 10, -3 },
{ 94702, 10, -4 },
{ 84944, 10, -4 },
{ 103965, 10, -4 },
{ 98613, 10, -4 },
{ 122022, 10, -4 },
{ 120683, 10, -4 },
{ 92376, 10, -4 },
{ 149343, 10, -4 },
{ 55527, 10, -4 },
{ 176663, 10, -4 },
{ 181349, 10, -4 },
{ 154029, 10, -4 },
{ 126708, 10, -4 },
{ 20733, 10, -3 },
{ 19001, 10, -3 },
{ 99388, 10, -4 },
{ 162689, 10, -4 },
{ 108048, 10, -4 },
{ 63407, 10, -4 },
{ 72067, 10, -4 },
{ 63407, 10, -4 },
{ 40355, 10, -4 },
{ 50061, 10, -4 },
{ 53139, 10, -4 },
{ 77382, 10, -4 },
{ 68002, 10, -4 },
{ 24608, 10, -4 },
{ 104702, 10, -4 },
{ 80786, 10, -4 },
{ 132022, 10, -4 },
{ 159343, 10, -4 },
{ 130683, 10, -4 },
{ 19867, 10, -3 },
{ 107238, 10, -4 },
{ 171349, 10, -4 },
{ 144029, 10, -4 },
{ 116708, 10, -4 },
{ 89388, 10, -4 },
{ 145369, 10, -4 },
{ 90728, 10, -4 },
{ 72067, 10, -4 },
{ 41401, 10, -4 },
{ 32265, 10, -4 },
{ 25574, 10, -4 },
{ 30574, 10, -4 },
{ 50061, 10, -4 },
{ 47787, 10, -4 },
{ 45708, 10, -4 },
{ 58721, 10, -4 },
{ 36197, 10, -4 },
{ 58721, 10, -4 },
{ 67382, 10, -4 },
{ 6265, 10, -3 },
{ 70081, 10, -4 },
{ 34118, 10, -4 },
{ 67382, 10, -4 },
{ 86042, 10, -4 },
{ 79592, 10, -4 },
{ 86042, 10, -4 },
{ 87023, 10, -4 },
{ 94702, 10, -4 },
{ 75434, 10, -4 },
{ 113362, 10, -4 },
{ 73354, 10, -4 },
{ 94702, 10, -4 },
{ 113362, 10, -4 },
{ 96534, 10, -4 },
{ 63844, 10, -4 },
{ 122022, 10, -4 },
{ 122022, 10, -4 },
{ 94702, 10, -4 },
{ 103362, 10, -4 },
{ 122022, 10, -4 },
{ 61765, 10, -4 },
{ 140683, 10, -4 },
{ 103362, 10, -4 },
{ 112022, 10, -4 },
{ 140683, 10, -4 },
{ 112022, 10, -4 },
{ 90296, 10, -4 },
{ 130683, 10, -4 },
{ 149343, 10, -4 },
{ 69196, 10, -4 },
{ 52254, 10, -4 },
{ 168003, 10, -4 },
{ 97728, 10, -4 },
{ 149343, 10, -4 },
{ 168003, 10, -4 },
{ 67117, 10, -4 },
{ 50175, 10, -4 },
{ 19001, 10, -3 },
{ 176663, 10, -4 },
{ 57606, 10, -4 },
{ 19001, 10, -3 },
{ 162689, 10, -4 },
{ 158003, 10, -4 },
{ 149343, 10, -4 },
{ 176663, 10, -4 },
{ 181349, 10, -4 },
{ 162689, 10, -4 },
{ 135369, 10, -4 },
{ 19867, 10, -3 },
{ 154029, 10, -4 },
{ 166663, 10, -4 },
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style {
annotation {
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aid1 {
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aid2 {
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36,
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40,
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115,
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43,
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117,
123,
124,
44,
127,
127,
45
}
}
}
}
}
},
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 { 401, 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 30
},
{
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 25
},
{
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 60
},
{
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 '00000371F07FFE004000000000000000000000000001600000003060
C1800000000000015400001E04100800000C3CE5D806B20E83C00208880221D218000200002020
100888818E08880A763EA2D13394700026F611989807BFDFA28E20000000000000004000000000
000000000000000000'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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-
2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydro
xyphenyl)propanoyl]amino]-4-carboxy-butanoyl]amino]-4-oxo-butanoyl]pyrrolidine
-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amin
o]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1S)
-4-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-3-amino-1-carboxy-3-oxo-propyl]car
bamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-4-oxo-butyl]
amino]-5-oxo-pentanoic 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 "(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-3
-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-(methylthio)
-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)
-6-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-a
mino-1-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-carboxy-1-oxob
utyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobu
tyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxo-3-ph
enylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S
)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-ami
no-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl
)propanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbony
l]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]
amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-ami
no-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3
-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl
]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-
2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydro
xyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2
-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]h
exanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-am
ino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,
5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopen
tan-2-yl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)
-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(4-hy
droxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxi
danylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-
3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3
-phenyl-propanoyl]amino]-5-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)
-4-azanyl-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,5-bis(oxidanyli
dene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1,5
-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic 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 "(4S)-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-3
-amino-1-carboxy-3-keto-propyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-(methylthi
o)propyl]carbamoyl]-4-keto-butyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[
[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-(glycyla
mino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-keto-butanoyl]proly
l]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl
]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-keto-valeric 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/C86H118N20O27S/c1-45(107)72(105-83(129)64-17-11-3
6-106(64)85(131)62(42-67(91)112)103-76(122)56(29-33-71(117)118)97-79(125)58(93
-69(114)44-88)40-48-18-22-50(108)23-19-48)84(130)102-61(41-49-20-24-51(109)25-
21-49)81(127)94-52(16-9-10-35-87)73(119)100-60(39-47-14-7-4-8-15-47)82(128)101
-59(38-46-12-5-3-6-13-46)80(126)98-55(28-32-70(115)116)75(121)95-53(26-30-65(8
9)110)74(120)99-57(34-37-134-2)78(124)96-54(27-31-66(90)111)77(123)104-63(86(1
32)133)43-68(92)113/h3-8,12-15,18-25,45,52-64,72,107-109H,9-11,16-17,26-44,87-
88H2,1-2H3,(H2,89,110)(H2,90,111)(H2,91,112)(H2,92,113)(H,93,114)(H,94,127)(H,
95,121)(H,96,124)(H,97,125)(H,98,126)(H,99,120)(H,100,119)(H,101,128)(H,102,13
0)(H,103,122)(H,104,123)(H,105,129)(H,115,116)(H,117,118)(H,132,133)/t45?,52-,
53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,72-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IBDVVBQJVQLBET-ASNMAOBTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -99, 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 "1894.8195997"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C86H118N20O27S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1896.0"
},
{
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(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=
CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O
)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C4CCCN4C(=O)C(CC(=O)N)NC(=O)C(CCC(=O
)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CN)O"
},
{
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(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)
C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O
)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N
)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](
CC5=CC=C(C=C5)O)NC(=O)CN)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 { 821, 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 "1894.8195997"
}
},
count {
heavy-atom 134,
atom-chiral 15,
atom-chiral-def 14,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}