PC-Compounds ::= {
{
id {
id cid 36511
},
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
},
element {
s,
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
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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,
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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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
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,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
44,
44,
44,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
56,
56,
56,
57,
57,
58,
58,
58,
59,
59,
59,
62,
62,
62,
63,
63,
63,
65,
65,
65,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
71,
72,
72,
73,
73,
73,
74,
74,
75,
75,
77,
77,
79,
79,
79,
80,
80,
80,
81,
81,
82,
82,
83,
83,
83,
85,
85,
85,
86,
87,
87,
87,
88,
88,
89,
89,
91,
91,
92,
92,
93,
93,
94,
95,
95,
95
},
aid2 {
91,
95,
42,
43,
45,
46,
55,
60,
61,
66,
67,
76,
78,
84,
90,
33,
36,
42,
34,
41,
46,
40,
43,
113,
45,
49,
117,
48,
127,
128,
55,
58,
135,
54,
137,
138,
57,
64,
61,
63,
143,
60,
145,
146,
64,
149,
150,
64,
151,
152,
67,
69,
153,
66,
155,
156,
72,
84,
165,
76,
83,
172,
78,
85,
178,
90,
189,
190,
35,
45,
96,
38,
43,
97,
37,
98,
99,
37,
100,
101,
102,
103,
39,
104,
105,
41,
106,
107,
42,
44,
108,
109,
110,
47,
111,
112,
48,
51,
114,
115,
50,
116,
52,
55,
118,
53,
119,
120,
54,
121,
122,
56,
123,
124,
57,
125,
126,
129,
130,
60,
131,
132,
133,
134,
59,
61,
136,
62,
139,
140,
66,
141,
142,
65,
67,
144,
68,
147,
148,
74,
75,
70,
76,
154,
77,
157,
158,
72,
73,
159,
160,
78,
161,
79,
80,
162,
81,
163,
82,
164,
88,
89,
166,
167,
168,
169,
170,
171,
86,
173,
86,
174,
84,
175,
176,
87,
90,
177,
179,
91,
180,
181,
92,
182,
93,
183,
184,
185,
94,
186,
94,
187,
188,
191,
192,
193
},
order {
single,
single,
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,
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,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 33,
above 15,
top 35,
bottom 45,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 16,
top 38,
bottom 43,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 17,
top 44,
bottom 42,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 19,
top 50,
bottom 46,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 18,
top 52,
bottom 55,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 20,
top 59,
bottom 61,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 23,
top 65,
bottom 67,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 27,
top 70,
bottom 76,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 29,
top 71,
bottom 78,
below 161,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 31,
top 87,
bottom 90,
below 177,
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,
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135,
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145,
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149,
150,
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155,
156,
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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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 193697, 10, -4 },
{ 22966, 10, -3 },
{ 181254, 10, -4 },
{ 203604, 10, -4 },
{ 155273, 10, -4 },
{ 163933, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 19905, 10, -3 },
{ 217617, 10, -4 },
{ 212718, 10, -4 },
{ 172594, 10, -4 },
{ 205861, 10, -4 },
{ 146613, 10, -4 },
{ 251955, 10, -4 },
{ 18416, 10, -3 },
{ 120632, 10, -4 },
{ 181254, 10, -4 },
{ 198173, 10, -4 },
{ 18235, 10, -3 },
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{ 155273, 10, -4 },
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{ 111972, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 }
},
y {
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{ -11974, 10, -4 },
{ -9395, 10, -4 },
{ -17514, 10, -4 },
{ 4329, 10, -4 },
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{ 42486, 10, -4 },
{ 17486, 10, -4 },
{ 17486, 10, -4 },
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{ 14509, 10, -4 },
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{ 3069, 10, -3 },
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{ 6305, 10, -3 },
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{ 2109, 10, -3 },
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{ 2317, 10, -3 },
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{ 21554, 10, -4 },
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{ 20509, 10, -4 },
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{ 28599, 10, -4 },
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{ -32514, 10, -4 },
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{ 37734, 10, -4 },
{ -32514, 10, -4 },
{ -42514, 10, -4 },
{ -2514, 10, -4 },
{ -27514, 10, -4 },
{ -47514, 10, -4 },
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},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
33,
34,
40,
48,
49,
58,
63,
68,
68,
69,
72,
74,
75,
77,
77,
81,
82,
85,
88,
89,
92,
93
},
aid2 {
45,
43,
17,
19,
18,
20,
23,
74,
75,
27,
29,
81,
82,
88,
89,
86,
86,
31,
92,
93,
94,
94
}
}
}
}
}
},
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 { 262, 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 17
},
{
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 15
},
{
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 42
},
{
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 '00000371F07FFC00400000000000000000000000000162C000003060
00000000000000014000001E04100000000D28C5D804B30083C00008A802215234000200012000
10088881880088086032A091319420002096008888071C8B808E00000000000000000000000000
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)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-g
uanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbony
l]amino]-N-[(1S)-4-amino-1-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1-[[
(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-ox
o-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]pentanedi
amide"
},
{
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)-2-[[[(2S)-1-[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-5
-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo
hexyl]-2-pyrrolidinyl]-oxomethyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[
2-[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxo
pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-
phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide"
},
{
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)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2<
I>S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidi
ne-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)
-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]ami
no]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-
yl]amino]-1,5-dioxopentan-2-yl]pentanediamide"
},
{
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)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(
diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrol
idine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S
)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]am
ino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2
-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide"
},
{
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)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-5
-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl
]pyrrolidin-2-yl]carbonylamino]-N-[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S
)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methy
l-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylid
ene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,
5-bis(oxidanylidene)pentan-2-yl]pentanediamide"
},
{
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)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-g
uanidino-pentanoyl]prolyl]amino]hexanoyl]prolyl]amino]-N-[(1S)-4-amino-1-[[(1S
)-1-benzyl-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-(methylthio)p
ropyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]
-2-keto-ethyl]carbamoyl]-4-keto-butyl]glutaramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)
27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8
-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-2
2-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)1
9-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(
H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78
,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ADNPLDHMAVUMIW-CUZNLEPHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -23, 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 "1346.72814643"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C63H98N18O13S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1347.6"
},
{
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(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC
(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN
)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)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](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C
C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N
)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(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 "2021.10.14"
},
value fval { 544, 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 "1346.72814643"
}
},
count {
heavy-atom 95,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}