PC-Compounds ::= {
{
id {
id cid 25075996
},
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
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
11,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
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,
44,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
53,
53,
53,
55,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
76,
76,
76,
77,
77,
77,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
83,
83,
83,
85,
85,
85,
86,
86,
86,
87,
87,
88,
88,
89,
89,
89,
90,
90,
90,
91,
92,
92,
94,
94,
94,
95,
95,
97,
98,
98,
99,
99,
100,
100,
101,
101,
102,
102,
103,
104,
105,
105,
106,
107,
107,
108,
108,
108,
109,
109,
110,
110,
111,
111,
112,
112,
113,
113
},
aid2 {
44,
46,
52,
54,
62,
67,
74,
82,
206,
82,
84,
91,
97,
104,
106,
114,
240,
40,
43,
44,
46,
48,
125,
45,
52,
127,
51,
62,
140,
54,
58,
142,
56,
75,
63,
74,
159,
67,
72,
168,
66,
171,
172,
73,
84,
181,
75,
189,
190,
75,
191,
192,
78,
93,
80,
91,
196,
87,
96,
88,
209,
210,
92,
97,
211,
93,
212,
213,
93,
214,
215,
96,
220,
221,
96,
222,
223,
100,
104,
227,
105,
106,
230,
107,
234,
235,
41,
46,
115,
42,
116,
117,
43,
118,
119,
120,
121,
45,
47,
122,
49,
123,
124,
50,
54,
126,
56,
128,
129,
55,
130,
131,
52,
53,
132,
57,
60,
133,
59,
134,
135,
136,
137,
65,
138,
139,
61,
67,
141,
66,
143,
144,
145,
146,
147,
64,
148,
149,
63,
68,
150,
69,
70,
151,
152,
153,
154,
155,
156,
71,
157,
158,
160,
161,
162,
163,
164,
165,
78,
166,
167,
76,
82,
169,
74,
77,
170,
79,
173,
174,
81,
175,
176,
177,
178,
85,
179,
180,
83,
84,
182,
87,
183,
184,
86,
185,
186,
88,
187,
188,
89,
90,
193,
194,
195,
197,
198,
199,
200,
201,
202,
203,
204,
92,
94,
205,
95,
207,
208,
98,
99,
100,
101,
216,
102,
217,
218,
219,
103,
224,
103,
225,
226,
105,
228,
229,
107,
108,
231,
109,
232,
233,
110,
111,
112,
236,
113,
237,
114,
238,
114,
239
},
order {
double,
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 40,
above 16,
top 41,
bottom 46,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 18,
top 47,
bottom 44,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 17,
top 50,
bottom 54,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 19,
top 53,
bottom 52,
below 132,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 51,
top 60,
bottom 57,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 20,
top 61,
bottom 67,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 22,
top 68,
bottom 62,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 23,
top 76,
bottom 82,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 25,
top 77,
bottom 74,
below 170,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 29,
top 83,
bottom 84,
below 182,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 32,
top 94,
bottom 91,
below 205,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 39,
top 108,
bottom 106,
below 231,
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,
236,
237,
238,
239,
240
},
conformers {
{
x {
{ 107415, 10, -4 },
{ 114651, 10, -4 },
{ 123163, 10, -4 },
{ 88671, 10, -4 },
{ 91358, 10, -4 },
{ 6135, 10, -3 },
{ 107106, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 75301, 10, -4 },
{ 91049, 10, -4 },
{ 93128, 10, -4 },
{ 108876, 10, -4 },
{ 77071, 10, -4 },
{ 89546, 10, -4 },
{ 124357, 10, -4 },
{ 105991, 10, -4 },
{ 111573, 10, -4 },
{ 1083, 10, -2 },
{ 78671, 10, -4 },
{ 142184, 10, -4 },
{ 95516, 10, -4 },
{ 5135, 10, -3 },
{ 97331, 10, -4 },
{ 92243, 10, -4 },
{ 153774, 10, -4 },
{ 159126, 10, -4 },
{ 126127, 10, -4 },
{ 96401, 10, -4 },
{ 5628, 10, -3 },
{ 25369, 10, -4 },
{ 11007, 10, -3 },
{ 137717, 10, -4 },
{ 143069, 10, -4 },
{ 39338, 10, -4 },
{ 4469, 10, -3 },
{ 97286, 10, -4 },
{ 94013, 10, -4 },
{ 98171, 10, -4 },
{ 123312, 10, -4 },
{ 132447, 10, -4 },
{ 139138, 10, -4 },
{ 134138, 10, -4 },
{ 116925, 10, -4 },
{ 119005, 10, -4 },
{ 114651, 10, -4 },
{ 128515, 10, -4 },
{ 97331, 10, -4 },
{ 130594, 10, -4 },
{ 97331, 10, -4 },
{ 106221, 10, -4 },
{ 113652, 10, -4 },
{ 9671, 10, -3 },
{ 88671, 10, -4 },
{ 88671, 10, -4 },
{ 140105, 10, -4 },
{ 89279, 10, -4 },
{ 7001, 10, -3 },
{ 88671, 10, -4 },
{ 94631, 10, -4 },
{ 7001, 10, -3 },
{ 100868, 10, -4 },
{ 102948, 10, -4 },
{ 6135, 10, -3 },
{ 79768, 10, -4 },
{ 97331, 10, -4 },
{ 6135, 10, -3 },
{ 112458, 10, -4 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 114537, 10, -4 },
{ 4269, 10, -3 },
{ 90164, 10, -4 },
{ 97595, 10, -4 },
{ 151695, 10, -4 },
{ 4269, 10, -3 },
{ 80653, 10, -4 },
{ 124048, 10, -4 },
{ 3403, 10, -3 },
{ 86891, 10, -4 },
{ 73222, 10, -4 },
{ 3403, 10, -3 },
{ 79459, 10, -4 },
{ 84812, 10, -4 },
{ 3403, 10, -3 },
{ 69949, 10, -4 },
{ 63711, 10, -4 },
{ 25369, 10, -4 },
{ 62517, 10, -4 },
{ 6787, 10, -3 },
{ 9848, 10, -3 },
{ 107991, 10, -4 },
{ 135638, 10, -4 },
{ 115422, 10, -4 },
{ 124933, 10, -4 },
{ 46769, 10, -4 },
{ 102639, 10, -4 },
{ 127012, 10, -4 },
{ 132364, 10, -4 },
{ 104718, 10, -4 },
{ 136523, 10, -4 },
{ 141875, 10, -4 },
{ 143954, 10, -4 },
{ 99365, 10, -4 },
{ 91934, 10, -4 },
{ 86581, 10, -4 },
{ 88661, 10, -4 },
{ 81229, 10, -4 },
{ 83308, 10, -4 },
{ 75877, 10, -4 },
{ 92819, 10, -4 },
{ 77956, 10, -4 },
{ 94898, 10, -4 },
{ 87466, 10, -4 },
{ 118112, 10, -4 },
{ 137463, 10, -4 },
{ 129347, 10, -4 },
{ 144154, 10, -4 },
{ 143287, 10, -4 },
{ 132222, 10, -4 },
{ 139802, 10, -4 },
{ 120294, 10, -4 },
{ 134711, 10, -4 },
{ 129378, 10, -4 },
{ 105991, 10, -4 },
{ 97331, 10, -4 },
{ 105677, 10, -4 },
{ 124398, 10, -4 },
{ 129731, 10, -4 },
{ 103437, 10, -4 },
{ 99451, 10, -4 },
{ 101613, 10, -4 },
{ 90814, 10, -4 },
{ 82565, 10, -4 },
{ 8655, 10, -3 },
{ 146301, 10, -4 },
{ 140968, 10, -4 },
{ 86368, 10, -4 },
{ 94164, 10, -4 },
{ 114196, 10, -4 },
{ 7538, 10, -3 },
{ 8404, 10, -3 },
{ 8655, 10, -3 },
{ 82565, 10, -4 },
{ 100696, 10, -4 },
{ 93342, 10, -4 },
{ 88567, 10, -4 },
{ 72131, 10, -4 },
{ 76116, 10, -4 },
{ 104237, 10, -4 },
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style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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48,
51,
53,
58,
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72,
73,
80,
92,
95,
95,
98,
99,
101,
102,
107,
109,
109,
110,
111,
112,
113
},
aid2 {
46,
18,
17,
19,
60,
20,
22,
23,
25,
29,
32,
98,
99,
101,
102,
103,
103,
39,
110,
111,
112,
113,
114,
114
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 316, 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 "2021.10.14"
},
value ival 21
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 22
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 54
},
{
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"
},
value binary '00000371F07FFC000000000000000000000000000001600000003060
00000000000000014000001E00100800000D2CC19804330E83C00200A80221D23C000200012020
000888818E08880A663282913394700024D61198980798C9A08E20000000000000004000000000
000000000000000000'H
},
{
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-
[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hy
droxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amin
o]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoy
l]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbony
l]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2
-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-h
ydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-p
henylpropyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-o
xopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxop
entyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethy
l]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]hexanoic 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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amin
o-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3
-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl
]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5
-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diamino
methylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-meth
ylpentanoyl]amino]hexanoic 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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-
[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hy
droxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino
]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diam
inomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethyl
ideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpent
anoyl]amino]hexanoic 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 "(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-h
ydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]a
mino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino
]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-
[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]
amino]-4-methyl-pentanoyl]amino]hexanoic 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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-
[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hy
droxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amin
o]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoy
l]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]hexanoyl
]amino]-4-methyl-pentanoyl]amino]hexanoic 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/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-
87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(
38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(8
1)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-
46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(10
0)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1
-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,
95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,
83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OVVIBUHLQIYUEU-IWIISZHXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -42, 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 "1602.98344941"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C75H126N24O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1604.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)
NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C
C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)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@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C
(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC
CN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC
(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)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 "2021.10.14"
},
value fval { 669, 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 "1602.98344941"
}
},
count {
heavy-atom 114,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}