PC-Compounds ::= {
{
id {
id cid 71566903
},
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,
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58,
59,
60,
61,
62,
63,
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65,
66,
67,
68,
69,
70,
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72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
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96,
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100,
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102,
103,
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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,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324,
325,
326,
327,
328,
329,
330,
331,
332,
333,
334,
335,
336,
337,
338,
339,
340,
341,
342,
343,
344,
345,
346,
347,
348,
349,
350,
351,
352,
353,
354,
355
},
element {
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,
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n,
n,
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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,
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c,
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c,
c,
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c,
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c,
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h,
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h,
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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,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
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,
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,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
80,
80,
80,
81,
81,
81,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
89,
89,
93,
93,
93,
94,
94,
96,
96,
96,
97,
97,
98,
98,
98,
100,
100,
100,
101,
101,
101,
102,
102,
102,
103,
103,
103,
104,
104,
104,
106,
106,
106,
107,
107,
107,
109,
109,
110,
110,
110,
112,
112,
113,
115,
115,
116,
116,
116,
117,
117,
118,
118,
118,
119,
119,
119,
120,
120,
120,
121,
121,
121,
122,
122,
122,
124,
125,
127,
128,
128,
128,
129,
129,
129,
130,
132,
132,
132,
133,
133,
133,
134,
134,
135,
135,
135,
138,
138,
139,
139,
139,
140,
140,
140,
141,
141,
142,
142,
143,
143,
144,
144,
145,
145,
145,
147,
147,
148,
148,
149,
149,
150,
150,
151,
151,
151,
153,
153,
154,
154,
155,
155,
156,
156,
157,
158,
159,
159,
160,
160,
161,
161,
162,
162,
163,
163,
164,
164,
165,
165,
166,
166,
167,
168
},
aid2 {
79,
88,
90,
91,
92,
95,
99,
105,
108,
111,
113,
114,
123,
126,
131,
136,
137,
146,
152,
61,
79,
202,
59,
113,
217,
72,
88,
218,
64,
111,
221,
66,
114,
224,
75,
95,
225,
82,
92,
227,
74,
123,
243,
73,
131,
246,
78,
126,
249,
90,
96,
250,
91,
98,
253,
99,
115,
266,
108,
128,
275,
124,
125,
284,
97,
146,
285,
127,
130,
286,
117,
152,
295,
136,
145,
298,
105,
300,
301,
106,
306,
307,
107,
309,
310,
137,
151,
311,
116,
316,
317,
121,
321,
322,
134,
326,
327,
138,
332,
333,
148,
169,
334,
149,
170,
335,
153,
171,
336,
154,
172,
337,
169,
344,
345,
170,
346,
347,
171,
348,
349,
172,
350,
351,
169,
352,
170,
353,
171,
354,
172,
355,
62,
79,
173,
61,
63,
174,
175,
105,
176,
68,
177,
178,
71,
179,
180,
65,
90,
181,
69,
182,
183,
67,
91,
184,
70,
185,
186,
81,
187,
188,
100,
101,
189,
102,
103,
190,
82,
191,
192,
77,
99,
193,
76,
92,
194,
80,
88,
195,
83,
108,
196,
84,
197,
198,
86,
199,
200,
85,
95,
201,
89,
203,
204,
97,
205,
206,
209,
210,
87,
207,
208,
93,
211,
212,
94,
213,
214,
104,
215,
216,
110,
219,
220,
109,
125,
117,
222,
223,
112,
130,
120,
136,
226,
228,
229,
122,
137,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
134,
244,
245,
111,
118,
247,
114,
119,
248,
124,
141,
138,
251,
252,
127,
143,
115,
254,
255,
123,
129,
256,
257,
258,
133,
259,
260,
135,
261,
262,
142,
263,
264,
126,
132,
265,
144,
267,
268,
147,
269,
150,
131,
270,
271,
139,
272,
273,
274,
140,
276,
277,
148,
278,
279,
280,
281,
149,
282,
283,
287,
288,
153,
289,
290,
154,
291,
292,
155,
293,
159,
160,
156,
294,
161,
162,
146,
296,
297,
157,
299,
302,
303,
304,
305,
158,
308,
152,
312,
313,
314,
315,
318,
319,
157,
320,
158,
323,
324,
325,
163,
328,
164,
329,
165,
330,
166,
331,
167,
338,
167,
339,
168,
340,
168,
341,
342,
343
},
order {
double,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
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,
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,
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,
double,
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,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 59,
above 21,
top 62,
bottom 79,
below 173,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 20,
top 60,
bottom 105,
below 176,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 23,
top 65,
bottom 90,
below 181,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 24,
top 67,
bottom 91,
below 184,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 22,
top 77,
bottom 99,
below 193,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 28,
top 76,
bottom 92,
below 194,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 27,
top 80,
bottom 88,
below 195,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 25,
top 83,
bottom 108,
below 196,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 29,
top 85,
bottom 95,
below 201,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 30,
top 120,
bottom 136,
below 226,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 31,
top 122,
bottom 137,
below 230,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 106,
above 40,
top 118,
bottom 111,
below 247,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 41,
top 119,
bottom 114,
below 248,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 116,
above 43,
top 129,
bottom 123,
below 256,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 121,
above 44,
top 132,
bottom 126,
below 265,
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,
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{ 102511, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
34,
34,
36,
36,
59,
61,
64,
66,
72,
73,
74,
75,
78,
89,
89,
94,
94,
96,
98,
106,
107,
109,
109,
112,
112,
116,
121,
124,
127,
141,
142,
142,
143,
144,
144,
147,
150,
155,
156,
159,
160,
161,
162,
163,
164,
165,
166
},
aid2 {
124,
125,
127,
130,
21,
20,
23,
24,
22,
28,
27,
25,
29,
109,
125,
112,
130,
30,
31,
40,
41,
124,
141,
127,
143,
43,
44,
147,
150,
155,
159,
160,
156,
161,
162,
157,
158,
157,
158,
163,
164,
165,
166,
167,
167,
168,
168
}
}
}
}
}
},
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 { 502, 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 29
},
{
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 39
},
{
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 89
},
{
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 '00000371F07FFE00000000000000000000000000000162C000003060
C180000000005801FE00001E00100000000D28C19E043FC0F2C99000A80335777400828020B102
2009D9A1B864988860F2C099B1942008609602C8C8071889C08E80000000000200000000000000
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-N-[2-[[(1S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[
[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-ind
ol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-
propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxo-hexyl]carbamoyl]-5-[[2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]a
mino]-3-phenyl-propanoyl]amino]acetyl]amino]pentyl]amino]-2-oxo-ethyl]-2-[[(2S
)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]ami
no]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-[2-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[
[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-3
-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-6-[[2-
[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-4-methyl
-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]a
mino]-6-oxohexyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidami
do-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-
1-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-amino
-5-carbamimidamido-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexa
namide"
},
{
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-N-[2-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2
S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)pr
opanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2S)-2-[[(2S)
-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]a
mino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-6
-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidope
ntanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-
1-oxohexan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-amino-5-c
arbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanam
ide"
},
{
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-N-[2-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[
[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1
H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-
3-phenylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-6-[[2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpent
anoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-2-ox
oethyl]-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indo
l-3-yl)propanoyl]amino]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-[2-[[(2S)-1-[[(5S)-6-azanyl-5-[[(2S)-2-[2-
[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]-
3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-6-[2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]-4-methyl-pentanoyl]
amino]-3-phenyl-propanoyl]amino]ethanoylamino]hexanoyl]amino]-6-oxidanylidene-
hexyl]amino]-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoy
l]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-1-o
xidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2S)-2-[[(2S)-2-azan
yl-5-carbamimidamido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanam
ide"
},
{
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-[2-[[(1S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[
[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-ind
ol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-
propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-keto-hexyl]carbamoyl]-5-[[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]
amino]-3-phenyl-propanoyl]amino]acetyl]amino]pentyl]amino]-2-keto-ethyl]-2-[[(
2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]a
mino]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/C114H183N39O19/c1-67(2)55-86(148-97(159)75(117)35
-25-51-133-111(122)123)107(169)152-88(57-69-29-7-5-8-30-69)104(166)139-63-92(1
54)130-48-22-18-44-82(143-94(156)65-141-102(164)83(42-15-20-46-115)146-109(171
)90(59-71-61-137-79-39-13-11-33-73(71)79)150-99(161)77(119)37-27-53-135-113(12
6)127)101(163)132-50-24-17-41-81(96(121)158)145-106(168)85(45-19-23-49-131-93(
155)64-140-105(167)89(58-70-31-9-6-10-32-70)153-108(170)87(56-68(3)4)149-98(16
0)76(118)36-26-52-134-112(124)125)144-95(157)66-142-103(165)84(43-16-21-47-116
)147-110(172)91(60-72-62-138-80-40-14-12-34-74(72)80)151-100(162)78(120)38-28-
54-136-114(128)129/h5-14,29-34,39-40,61-62,67-68,75-78,81-91,137-138H,15-28,35
-38,41-60,63-66,115-120H2,1-4H3,(H2,121,158)(H,130,154)(H,131,155)(H,132,163)(
H,139,166)(H,140,167)(H,141,164)(H,142,165)(H,143,156)(H,144,157)(H,145,168)(H
,146,171)(H,147,172)(H,148,159)(H,149,160)(H,150,161)(H,151,162)(H,152,169)(H,
153,170)(H4,122,123,133)(H4,124,125,134)(H4,126,127,135)(H4,128,129,136)/t75-,
76-,77-,78-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BNZSMJGRQHHXPM-VOWYYDJWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -27, 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 "2403.4585996"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C114H183N39O19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2403.9"
},
{
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(CC1=CC=CC=C1)C(=O)NCC(=O)NCCCCC(C(=O)NCCCC
C(C(=O)N)NC(=O)C(CCCCNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(
=N)N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)N)NC
(=O)CNC(=O)C(CCCCN)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCC
NC(=N)N)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](CC1=CC=CC=C1)C(=O)NCC(=O)NCCCC[C
@@H](C(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N
C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H
](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[
C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCNC(=N)N)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 { 1, 10, 3 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2402.4552448"
}
},
count {
heavy-atom 172,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}