PC-Compounds ::= {
{
id {
id cid 122178
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
2,
3,
4,
5,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
34,
34,
34,
36,
36,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
42,
44,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
51,
52,
52,
53,
54,
54,
54,
56,
56,
57,
57,
57
},
aid2 {
56,
57,
25,
26,
33,
35,
85,
35,
37,
43,
51,
55,
105,
55,
21,
24,
25,
27,
31,
33,
26,
32,
73,
28,
37,
78,
38,
43,
82,
42,
51,
92,
44,
53,
95,
50,
53,
52,
103,
104,
22,
26,
58,
23,
59,
60,
24,
61,
62,
63,
64,
28,
29,
35,
65,
34,
66,
30,
67,
68,
31,
69,
70,
71,
72,
33,
74,
75,
36,
76,
77,
40,
41,
38,
39,
79,
44,
80,
81,
45,
83,
46,
84,
43,
47,
86,
50,
48,
89,
48,
90,
49,
87,
88,
91,
55,
93,
94,
96,
52,
54,
97,
98,
56,
99,
100,
101,
102,
106,
107,
108
},
order {
single,
single,
double,
double,
double,
single,
single,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 21,
above 12,
top 22,
bottom 26,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 13,
top 29,
bottom 35,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 15,
top 34,
bottom 25,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 16,
top 37,
bottom 39,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 17,
top 47,
bottom 43,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 20,
top 54,
bottom 51,
below 97,
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
},
conformers {
{
x {
{ 122429, 10, -4 },
{ 53147, 10, -4 },
{ 51724, 10, -4 },
{ 59155, 10, -4 },
{ 88301, 10, -4 },
{ 72478, 10, -4 },
{ 61808, 10, -4 },
{ 87788, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 64507, 10, -4 },
{ 40134, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 87218, 10, -4 },
{ 74128, 10, -4 },
{ 96448, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 26691, 10, -4 },
{ 44487, 10, -4 },
{ 42213, 10, -4 },
{ 74289, 10, -4 },
{ 44487, 10, -4 },
{ 79289, 10, -4 },
{ 72597, 10, -4 },
{ 63462, 10, -4 },
{ 47565, 10, -4 },
{ 57076, 10, -4 },
{ 35827, 10, -4 },
{ 78356, 10, -4 },
{ 35827, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 27166, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 27166, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 71038, 10, -4 },
{ 87788, 10, -4 },
{ 96448, 10, -4 },
{ 84128, 10, -4 },
{ 105109, 10, -4 },
{ 61808, 10, -4 },
{ 113769, 10, -4 },
{ 13109, 10, -3 },
{ 4057, 10, -3 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 70387, 10, -4 },
{ 49856, 10, -4 },
{ 84305, 10, -4 },
{ 83437, 10, -4 },
{ 77613, 10, -4 },
{ 69497, 10, -4 },
{ 61546, 10, -4 },
{ 57398, 10, -4 },
{ 34237, 10, -4 },
{ 50476, 10, -4 },
{ 4268, 10, -3 },
{ 33706, 10, -4 },
{ 29721, 10, -4 },
{ 53147, 10, -4 },
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{ 68347, 10, -4 },
{ 64362, 10, -4 },
{ 49856, 10, -4 },
{ 21797, 10, -4 },
{ 35827, 10, -4 },
{ 93158, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 93115, 10, -4 },
{ 65141, 10, -4 },
{ 91079, 10, -4 },
{ 87772, 10, -4 },
{ 109094, 10, -4 },
{ 101124, 10, -4 },
{ 109784, 10, -4 },
{ 117754, 10, -4 },
{ 101818, 10, -4 },
{ 91079, 10, -4 },
{ 56438, 10, -4 },
{ 12799, 10, -3 },
{ 136459, 10, -4 },
{ 13419, 10, -3 }
},
y {
{ -46312, 10, -4 },
{ 13688, 10, -4 },
{ 27235, 10, -4 },
{ 33926, 10, -4 },
{ 38139, 10, -4 },
{ 31094, 10, -4 },
{ 8688, 10, -4 },
{ -16312, 10, -4 },
{ -51312, 10, -4 },
{ -61312, 10, -4 },
{ -46312, 10, -4 },
{ 13688, 10, -4 },
{ 50399, 10, -4 },
{ 40106, 10, -4 },
{ -6312, 10, -4 },
{ -16312, 10, -4 },
{ -36312, 10, -4 },
{ 14566, 10, -4 },
{ 24077, 10, -4 },
{ -61312, 10, -4 },
{ 23634, 10, -4 },
{ 25713, 10, -4 },
{ 17053, 10, -4 },
{ 9621, 10, -4 },
{ 8688, 10, -4 },
{ 30325, 10, -4 },
{ 4832, 10, -3 },
{ -1312, 10, -4 },
{ 5698, 10, -3 },
{ 64412, 10, -4 },
{ 60344, 10, -4 },
{ 46798, 10, -4 },
{ 43708, 10, -4 },
{ -6312, 10, -4 },
{ 39184, 10, -4 },
{ -16312, 10, -4 },
{ -1312, 10, -4 },
{ -6312, 10, -4 },
{ -1312, 10, -4 },
{ -21312, 10, -4 },
{ -21312, 10, -4 },
{ -31312, 10, -4 },
{ -21312, 10, -4 },
{ 8688, 10, -4 },
{ -31312, 10, -4 },
{ -31312, 10, -4 },
{ -36312, 10, -4 },
{ -36312, 10, -4 },
{ -46312, 10, -4 },
{ 14566, 10, -4 },
{ -46312, 10, -4 },
{ -51312, 10, -4 },
{ 24077, 10, -4 },
{ -46312, 10, -4 },
{ -51312, 10, -4 },
{ -51312, 10, -4 },
{ -51312, 10, -4 },
{ 21412, 10, -4 },
{ 31609, 10, -4 },
{ 28235, 10, -4 },
{ 20697, 10, -4 },
{ 12445, 10, -4 },
{ 5977, 10, -4 },
{ 4252, 10, -4 },
{ 43502, 10, -4 },
{ 1788, 10, -4 },
{ 53336, 10, -4 },
{ 61588, 10, -4 },
{ 68056, 10, -4 },
{ 69781, 10, -4 },
{ 66241, 10, -4 },
{ 59055, 10, -4 },
{ 42022, 10, -4 },
{ 52272, 10, -4 },
{ 50615, 10, -4 },
{ -485, 10, -4 },
{ -7388, 10, -4 },
{ -12512, 10, -4 },
{ -9412, 10, -4 },
{ -7138, 10, -4 },
{ -235, 10, -4 },
{ -19412, 10, -4 },
{ -18212, 10, -4 },
{ -18212, 10, -4 },
{ 43155, 10, -4 },
{ -37512, 10, -4 },
{ -30485, 10, -4 },
{ -37388, 10, -4 },
{ -34412, 10, -4 },
{ -34412, 10, -4 },
{ -42512, 10, -4 },
{ -33212, 10, -4 },
{ -52138, 10, -4 },
{ -45235, 10, -4 },
{ 1265, 10, -3 },
{ 1265, 10, -3 },
{ -54412, 10, -4 },
{ 29093, 10, -4 },
{ -41562, 10, -4 },
{ -41562, 10, -4 },
{ -56061, 10, -4 },
{ -56061, 10, -4 },
{ -64412, 10, -4 },
{ -64412, 10, -4 },
{ -64412, 10, -4 },
{ -56681, 10, -4 },
{ -54412, 10, -4 },
{ -45942, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
18,
18,
19,
19,
21,
27,
28,
36,
36,
38,
40,
41,
42,
44,
45,
46,
52
},
aid2 {
44,
53,
50,
53,
26,
35,
15,
40,
41,
39,
45,
46,
17,
50,
48,
48,
20
}
}
}
}
}
},
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 { 145, 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 13
},
{
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 8
},
{
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 21
},
{
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 '00000371F07FFC00400000000000000000000000000162C580003000
0000000000000001C000001E04100800000C28C5DE04BF9897C99208A80335F77C0002802DB112
B009D981B870888A6832E0D9319460002C9602D8C827BC9F828E00000000000000000000000000
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)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-m
ethylsulfanyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-(1H-imidazol-5-yl)pr
opanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolid
ine-2-carboxylic 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)-1-[2-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-
(methylthio)-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl
)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-
oxoethyl]-2-pyrrolidinecarboxylic 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)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutan
oyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrro
lidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic 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)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-m
ethylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)prop
anoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine
-2-carboxylic 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)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-azanyl-4-
methylsulfanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(
1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonyla
mino]ethanoyl]pyrrolidine-2-carboxylic 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)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-(
methylthio)butanoyl]amino]-4-carboxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propa
noyl]amino]-3-phenyl-propanoyl]prolyl]amino]acetyl]proline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-
31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54
)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24
-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,4
9)(H,55,56)/t24-,25-,26?,27-,28-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AFEHBIGDWIGTEH-CXFOGXNKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -28, 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 "813.34796003"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H51N9O10S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "813.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C
C=C2)C(=O)N3CCCC3C(=O)NCC(=O)N4CCCC4C(=O)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 "CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)N
[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N4CCC[C@H]4C(=O)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 { 312, 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 "813.34796003"
}
},
count {
heavy-atom 57,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}