PC-Compounds ::= {
{
id {
id cid 16130931
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
12,
12,
13,
14,
15,
16,
17,
18,
18,
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,
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,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
49,
49,
50,
52,
52,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
68,
68,
69,
69,
71,
72,
72,
72,
73,
73,
73,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
80,
80,
80,
81,
81,
81,
82,
82,
82,
84,
84,
84,
85,
85,
86,
86,
86,
88,
88,
88,
89,
89,
89,
91,
91,
91,
92,
92,
93,
93,
94,
94,
95,
95,
96,
96,
96,
97,
97,
98,
98,
100,
102,
103,
103,
103,
104,
104,
105,
105,
106,
107,
107,
107,
109,
109,
110,
110,
110,
111,
112,
112,
113,
114,
114,
115,
116,
117,
118,
118,
119,
119,
120,
120,
121
},
aid2 {
11,
69,
82,
48,
50,
51,
53,
60,
61,
67,
70,
71,
83,
206,
79,
83,
87,
90,
99,
101,
224,
108,
40,
44,
48,
41,
47,
50,
49,
61,
142,
51,
58,
143,
53,
57,
146,
52,
60,
147,
59,
71,
163,
67,
75,
166,
68,
175,
176,
74,
79,
179,
70,
182,
183,
78,
87,
193,
86,
99,
205,
90,
210,
211,
100,
102,
215,
96,
108,
216,
106,
117,
225,
107,
227,
228,
115,
116,
231,
113,
117,
42,
51,
122,
45,
53,
123,
43,
124,
125,
44,
126,
127,
128,
129,
46,
130,
131,
47,
132,
133,
134,
135,
49,
54,
136,
52,
55,
137,
56,
138,
139,
63,
140,
141,
62,
144,
145,
64,
67,
148,
60,
149,
150,
61,
65,
151,
68,
152,
153,
70,
154,
155,
69,
156,
157,
66,
158,
159,
72,
73,
160,
161,
162,
164,
165,
74,
167,
168,
169,
170,
171,
172,
76,
173,
77,
83,
174,
81,
177,
178,
85,
180,
181,
79,
80,
184,
84,
185,
186,
90,
187,
188,
189,
190,
191,
88,
89,
192,
92,
93,
87,
91,
194,
195,
196,
197,
198,
199,
200,
94,
201,
202,
97,
203,
98,
204,
95,
100,
102,
104,
99,
103,
207,
101,
208,
101,
209,
212,
105,
106,
213,
214,
109,
217,
111,
218,
113,
108,
110,
219,
111,
220,
112,
221,
222,
223,
114,
115,
226,
116,
118,
229,
119,
230,
120,
232,
121,
233,
121,
234,
235
},
order {
double,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 11,
top 69,
bottom 82,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 20,
top 42,
bottom 51,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 21,
top 45,
bottom 53,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 22,
top 54,
bottom 48,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 25,
top 55,
bottom 50,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 24,
top 64,
bottom 67,
below 148,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 26,
top 65,
bottom 61,
below 151,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 29,
top 76,
bottom 71,
below 173,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 27,
top 77,
bottom 83,
below 174,
parity any,
type tetrahedral
},
tetrahedral {
center 78,
above 31,
top 80,
bottom 79,
below 184,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 32,
top 87,
bottom 91,
below 194,
parity any,
type tetrahedral
},
tetrahedral {
center 96,
above 35,
top 103,
bottom 99,
below 207,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 37,
top 110,
bottom 108,
below 219,
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,
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
},
conformers {
{
x {
{ 73301, 10, -4 },
{ 105374, 10, -4 },
{ 92046, 10, -4 },
{ 75989, 10, -4 },
{ 99282, 10, -4 },
{ 107793, 10, -4 },
{ 131355, 10, -4 },
{ 73301, 10, -4 },
{ 132167, 10, -4 },
{ 122694, 10, -4 },
{ 81962, 10, -4 },
{ 3732, 10, -3 },
{ 88053, 10, -4 },
{ 45981, 10, -4 },
{ 96714, 10, -4 },
{ 79393, 10, -4 },
{ 96714, 10, -4 },
{ 2, 10, 0 },
{ 88053, 10, -4 },
{ 96714, 10, -4 },
{ 108988, 10, -4 },
{ 114034, 10, -4 },
{ 92931, 10, -4 },
{ 90622, 10, -4 },
{ 96204, 10, -4 },
{ 114034, 10, -4 },
{ 63301, 10, -4 },
{ 157335, 10, -4 },
{ 105374, 10, -4 },
{ 126815, 10, -4 },
{ 105374, 10, -4 },
{ 114034, 10, -4 },
{ 70733, 10, -4 },
{ 142103, 10, -4 },
{ 96714, 10, -4 },
{ 105944, 10, -4 },
{ 79393, 10, -4 },
{ 51324, 10, -4 },
{ 119034, 10, -4 },
{ 87578, 10, -4 },
{ 107942, 10, -4 },
{ 80887, 10, -4 },
{ 85887, 10, -4 },
{ 95668, 10, -4 },
{ 117078, 10, -4 },
{ 123769, 10, -4 },
{ 118769, 10, -4 },
{ 105374, 10, -4 },
{ 114034, 10, -4 },
{ 101556, 10, -4 },
{ 85499, 10, -4 },
{ 103635, 10, -4 },
{ 99282, 10, -4 },
{ 122694, 10, -4 },
{ 113146, 10, -4 },
{ 131355, 10, -4 },
{ 81962, 10, -4 },
{ 90852, 10, -4 },
{ 122694, 10, -4 },
{ 98283, 10, -4 },
{ 122694, 10, -4 },
{ 140015, 10, -4 },
{ 115225, 10, -4 },
{ 81962, 10, -4 },
{ 131355, 10, -4 },
{ 140015, 10, -4 },
{ 73301, 10, -4 },
{ 148675, 10, -4 },
{ 73301, 10, -4 },
{ 124735, 10, -4 },
{ 114034, 10, -4 },
{ 148675, 10, -4 },
{ 140015, 10, -4 },
{ 105374, 10, -4 },
{ 54641, 10, -4 },
{ 96714, 10, -4 },
{ 54641, 10, -4 },
{ 96714, 10, -4 },
{ 96714, 10, -4 },
{ 88053, 10, -4 },
{ 88053, 10, -4 },
{ 64641, 10, -4 },
{ 45981, 10, -4 },
{ 79393, 10, -4 },
{ 45981, 10, -4 },
{ 114034, 10, -4 },
{ 105374, 10, -4 },
{ 70733, 10, -4 },
{ 79393, 10, -4 },
{ 79393, 10, -4 },
{ 122694, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 131355, 10, -4 },
{ 140433, 10, -4 },
{ 105374, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 105374, 10, -4 },
{ 132385, 10, -4 },
{ 2866, 10, -3 },
{ 147111, 10, -4 },
{ 114034, 10, -4 },
{ 143539, 10, -4 },
{ 156896, 10, -4 },
{ 114034, 10, -4 },
{ 79393, 10, -4 },
{ 88053, 10, -4 },
{ 153324, 10, -4 },
{ 70733, 10, -4 },
{ 160003, 10, -4 },
{ 62073, 10, -4 },
{ 122124, 10, -4 },
{ 52995, 10, -4 },
{ 61042, 10, -4 },
{ 46316, 10, -4 },
{ 109034, 10, -4 },
{ 49888, 10, -4 },
{ 36531, 10, -4 },
{ 40103, 10, -4 },
{ 33425, 10, -4 },
{ 92396, 10, -4 },
{ 102743, 10, -4 },
{ 75871, 10, -4 },
{ 76738, 10, -4 },
{ 87803, 10, -4 },
{ 80223, 10, -4 },
{ 101868, 10, -4 },
{ 96316, 10, -4 },
{ 113978, 10, -4 },
{ 122094, 10, -4 },
{ 127918, 10, -4 },
{ 128785, 10, -4 },
{ 124433, 10, -4 },
{ 116853, 10, -4 },
{ 108665, 10, -4 },
{ 97739, 10, -4 },
{ 118709, 10, -4 },
{ 12668, 10, -3 },
{ 114009, 10, -4 },
{ 119342, 10, -4 },
{ 108665, 10, -4 },
{ 98827, 10, -4 },
{ 13534, 10, -3 },
{ 127369, 10, -4 },
{ 90622, 10, -4 },
{ 90307, 10, -4 },
{ 87331, 10, -4 },
{ 85103, 10, -4 },
{ 87566, 10, -4 },
{ 122694, 10, -4 },
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
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datatype double,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 358, 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 "2021.10.14"
},
value ival 22
},
{
urn {
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 19
},
{
urn {
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datatype uint,
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software "Cactvs",
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},
value ival 48
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{
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 "2021.10.14"
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value binary '00000371F07FFE00400000000000000000000000000162C58B163060
C000000000005801FE00001E04100800000D2CC5DE04BFDEF7C9920AA80335F77C40C2802DB132
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-6-a
mino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-in
dol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-y
l)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-p
entanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-penta
noyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-(4-hydro
xyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
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},
value sval "2-[[(2S)-2-[[[(2S)-1-[(2S)-5-amino-2-[[2-[[[(2S)-1-[(2S)-6
-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-
indol-3-yl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-i
ndol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amin
o]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-
oxoethyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methylsulf
inyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[
[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amin
o-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-ind
ol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H<
/I>-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]
-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5
-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfinylbutanoyl]amino]-3-
(4-hydroxyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-6-a
mino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-in
dol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-y
l)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpent
anoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl
]pyrrolidine-2-carbonyl]amino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphe
nyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[(2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[2-[[(2S)-1-[(2S)-6-a
zanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H
-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-
3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amin
o]-4-methyl-pentanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylami
no]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfinyl-
butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-6-a
mino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-in
dol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-y
l)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-methyl-
pentanoyl]amino]hexanoyl]prolyl]amino]acetyl]amino]-5-keto-pentanoyl]prolyl]am
ino]-4-methylsulfinyl-butanoyl]amino]-3-(4-hydroxyphenyl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C82H114N20O18S/c1-45(2)34-61(98-76(112)63(38-49-4
1-89-56-17-9-7-15-53(49)56)99-77(113)64(39-50-42-87-44-91-50)96-71(107)54(84)3
7-48-40-88-55-16-8-6-14-52(48)55)74(110)93-57(25-27-68(85)104)72(108)97-62(35-
46(3)4)75(111)95-59(18-10-11-30-83)80(116)101-31-12-19-66(101)78(114)90-43-70(
106)92-60(26-28-69(86)105)81(117)102-32-13-20-67(102)79(115)94-58(29-33-121(5)
120)73(109)100-65(82(118)119)36-47-21-23-51(103)24-22-47/h6-9,14-17,21-24,40-4
2,44-46,54,57-67,88-89,103H,10-13,18-20,25-39,43,83-84H2,1-5H3,(H2,85,104)(H2,
86,105)(H,87,91)(H,90,114)(H,92,106)(H,93,110)(H,94,115)(H,95,111)(H,96,107)(H
,97,108)(H,98,112)(H,99,113)(H,100,109)(H,118,119)/t54-,57-,58-,59-,60-,61-,62
-,63?,64-,65?,66-,67-,121?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SKEFKEOTNIPLCQ-LWIQTABASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1698.83406804"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C82H114N20O18S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1700.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)N)
C(=O)N2CCCC2C(=O)NC(CCS(=O)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CCC(=O)N)N
C(=O)C(CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)C(CC7=CNC8=C
C=CC=C87)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)NCC(=
O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCS(=O)C)C(=O)NC(CC3=CC=C(C=C3
)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)N
C(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 624, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1698.83406804"
}
},
count {
heavy-atom 121,
atom-chiral 13,
atom-chiral-def 10,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}