PC-Compounds ::= {
{
id {
id cid 70685720
},
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,
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
},
element {
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,
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,
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,
h,
h,
h,
h,
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,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
21,
21,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
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,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
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,
55,
56,
56,
56,
57,
57,
57,
58,
58,
59,
60,
60,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
68,
68,
68,
70,
70,
70,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
78,
78,
78,
79,
79,
80,
80,
80,
81,
81,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
88,
88,
90,
91,
91,
92,
92,
92,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
97,
98,
98,
98,
99,
99,
99,
101,
101,
101,
102,
102,
103,
103,
103,
104,
104,
104,
105,
105,
107,
107,
108,
108,
110,
110,
110,
111,
111,
111,
112,
113,
113,
113,
114,
115,
116,
116,
117,
117,
118,
118,
118,
119,
119,
119,
120,
120,
122,
122,
124,
125,
125,
126,
126,
126,
128,
129,
129,
130,
130,
131,
131,
131,
132,
132,
134,
134,
135,
135,
136,
138,
138,
138,
139,
139,
139,
140,
142,
142,
142,
143,
143,
145,
146,
146,
147,
147,
147,
148,
148,
149,
149,
150,
150,
151,
151,
152,
152
},
aid2 {
59,
61,
67,
69,
77,
82,
90,
93,
100,
106,
114,
121,
127,
282,
127,
128,
133,
137,
141,
296,
140,
141,
144,
298,
144,
145,
153,
307,
55,
58,
59,
61,
63,
164,
60,
67,
166,
66,
77,
179,
69,
73,
181,
71,
89,
82,
86,
198,
79,
90,
206,
81,
211,
212,
93,
97,
222,
91,
100,
223,
89,
225,
226,
89,
227,
228,
94,
109,
99,
114,
241,
106,
113,
242,
102,
249,
250,
112,
115,
254,
105,
123,
109,
261,
262,
109,
263,
264,
116,
128,
265,
121,
126,
268,
123,
272,
273,
123,
274,
275,
133,
138,
283,
132,
140,
286,
137,
289,
290,
143,
145,
295,
146,
301,
302,
56,
61,
154,
57,
155,
156,
58,
157,
158,
159,
160,
60,
62,
161,
64,
162,
163,
65,
69,
165,
71,
167,
168,
70,
169,
170,
67,
68,
171,
72,
75,
172,
74,
173,
174,
175,
176,
80,
177,
178,
76,
82,
180,
81,
182,
183,
184,
185,
186,
78,
187,
188,
79,
84,
85,
189,
83,
190,
191,
192,
193,
194,
195,
87,
196,
197,
199,
200,
201,
202,
203,
204,
88,
93,
205,
94,
207,
208,
92,
209,
210,
91,
95,
213,
96,
214,
215,
216,
217,
98,
218,
219,
102,
220,
221,
101,
106,
224,
105,
229,
230,
100,
103,
231,
107,
232,
233,
234,
235,
104,
236,
237,
110,
111,
238,
239,
240,
108,
112,
115,
117,
243,
244,
245,
246,
247,
248,
251,
118,
121,
252,
116,
120,
119,
253,
122,
255,
127,
256,
257,
125,
258,
259,
124,
260,
124,
266,
267,
129,
130,
131,
133,
269,
132,
134,
270,
135,
271,
137,
276,
277,
278,
279,
136,
280,
136,
281,
284,
139,
141,
285,
142,
287,
288,
143,
144,
291,
292,
293,
294,
146,
147,
297,
148,
299,
300,
149,
150,
151,
303,
152,
304,
153,
305,
153,
306
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 55,
above 25,
top 56,
bottom 61,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 27,
top 62,
bottom 59,
below 161,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 26,
top 65,
bottom 69,
below 165,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 28,
top 68,
bottom 67,
below 171,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 66,
top 75,
bottom 72,
below 172,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 29,
top 76,
bottom 82,
below 180,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 32,
top 83,
bottom 77,
below 190,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 31,
top 88,
bottom 93,
below 205,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 35,
top 95,
bottom 90,
below 213,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 34,
top 101,
bottom 106,
below 224,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 99,
above 39,
top 103,
bottom 100,
below 231,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 113,
above 40,
top 118,
bottom 121,
below 252,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 116,
above 46,
top 119,
bottom 114,
below 253,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 126,
above 47,
top 131,
bottom 133,
below 269,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 138,
above 50,
top 139,
bottom 141,
below 285,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 146,
above 54,
top 147,
bottom 145,
below 297,
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,
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,
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style {
annotation {
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aromatic,
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wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
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aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
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aid1 {
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42,
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63,
66,
68,
73,
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86,
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99,
107,
107,
108,
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125,
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aid2 {
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}
}
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}
},
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 { 464, 10, 1 }
},
{
urn {
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datatype uint,
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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 30
},
{
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 71
},
{
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
C000000000005801F400001E00100800000D2CC19E043FCEF3C99200A80335F77C008280213122
2008D9A1BE6C980A66FAC2D1B394700866D611D8D807BFEFE08EA0000000000200004000000000
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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2
-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl
]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-gua
nidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]
-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methyl-p
entanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-pro
panoyl]amino]-4-oxo-butanoyl]amino]pentanedioic 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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(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-hydroxyphenyl)-1-oxopropyl]amino]-1
-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxop
entyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylid
eneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylidene
amino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-4-methy
l-1-oxopentyl]amino]-1-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-
carboxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]pentanedioic 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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2
S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2
S)-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]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy
propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic 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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2
-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl
]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diam
inomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amin
o]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2
-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-
indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]pent
anedioic 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 "(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(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-hydroxyphenyl)propanoyl]amino]etha
noylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5
-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]
pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pent
anoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]h
exanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-bu
tanoyl]amino]-4-oxidanylidene-butanoyl]amino]pentanedioic 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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2
-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl
]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-gua
nidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]
-5-guanidino-pentanoyl]prolyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]h
exanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-propanoyl]amino]-4-
keto-butanoyl]amino]glutaric 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/C99H154N30O24/c1-7-55(6)81(128-86(142)66(28-18-40
-111-98(106)107)117-83(139)65(27-17-39-110-97(104)105)119-88(144)70(44-54(4)5)
124-89(145)71(46-56-21-9-8-10-22-56)116-78(133)52-114-77(132)51-115-82(138)61(
102)45-57-31-33-59(130)34-32-57)94(150)121-67(29-19-41-112-99(108)109)95(151)1
29-42-20-30-75(129)93(149)120-64(26-14-16-38-101)85(141)123-69(43-53(2)3)87(14
3)118-63(25-13-15-37-100)84(140)125-72(47-58-50-113-62-24-12-11-23-60(58)62)90
(146)127-74(49-80(136)137)92(148)126-73(48-76(103)131)91(147)122-68(96(152)153
)35-36-79(134)135/h8-12,21-24,31-34,50,53-55,61,63-75,81,113,130H,7,13-20,25-3
0,35-49,51-52,100-102H2,1-6H3,(H2,103,131)(H,114,132)(H,115,138)(H,116,133)(H,
117,139)(H,118,143)(H,119,144)(H,120,149)(H,121,150)(H,122,147)(H,123,141)(H,1
24,145)(H,125,140)(H,126,148)(H,127,146)(H,128,142)(H,134,135)(H,136,137)(H,15
2,153)(H4,104,105,110)(H4,106,107,111)(H4,108,109,112)/t55-,61-,63-,64-,65-,66
-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SNYRSILPNZIHHZ-FIXZTSJVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -106, 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 "2148.1785807"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C99H154N30O24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2148.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(
=O)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(
C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)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@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)N[C@@H](CC2=CNC3
=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=
O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)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 "2021.05.07"
},
value fval { 919, 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 "2147.1752259"
}
},
count {
heavy-atom 153,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}