PC-Compounds ::= {
{
id {
id cid 6427062
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
3,
4,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
20,
20,
21,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
32,
33,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39
},
aid2 {
20,
39,
17,
22,
69,
21,
22,
29,
34,
40,
75,
16,
17,
47,
14,
21,
48,
27,
34,
60,
29,
32,
64,
23,
65,
66,
15,
17,
41,
19,
42,
43,
18,
22,
44,
20,
45,
46,
24,
25,
49,
50,
27,
26,
29,
51,
30,
54,
31,
55,
28,
52,
53,
56,
57,
35,
36,
33,
58,
33,
59,
34,
61,
62,
63,
37,
67,
38,
68,
40,
70,
40,
71,
72,
73,
74
},
order {
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 17,
bottom 15,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 18,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 13,
top 29,
bottom 26,
below 51,
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
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 66592, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 92573, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 89282, 10, -4 },
{ 77331, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 120632, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 7155, 10, -3 },
{ 5655, 10, -3 },
{ 4655, 10, -3 },
{ 3155, 10, -3 },
{ 3155, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -7345, 10, -3 },
{ 4155, 10, -3 },
{ 3155, 10, -3 },
{ 1155, 10, -3 },
{ -1345, 10, -3 },
{ -3345, 10, -3 },
{ 4155, 10, -3 },
{ 4655, 10, -3 },
{ 4655, 10, -3 },
{ 4655, 10, -3 },
{ 5655, 10, -3 },
{ 5655, 10, -3 },
{ 6155, 10, -3 },
{ 2655, 10, -3 },
{ 4155, 10, -3 },
{ -2845, 10, -3 },
{ 6155, 10, -3 },
{ 6155, 10, -3 },
{ -3345, 10, -3 },
{ 1655, 10, -3 },
{ -4345, 10, -3 },
{ -1845, 10, -3 },
{ 7155, 10, -3 },
{ 7155, 10, -3 },
{ -345, 10, -3 },
{ 7655, 10, -3 },
{ 155, 10, -3 },
{ -4845, 10, -3 },
{ -4845, 10, -3 },
{ -5845, 10, -3 },
{ -5845, 10, -3 },
{ 7655, 10, -3 },
{ -6345, 10, -3 },
{ 3845, 10, -3 },
{ 47627, 10, -4 },
{ 40724, 10, -4 },
{ 4965, 10, -3 },
{ 62376, 10, -4 },
{ 55473, 10, -4 },
{ 3535, 10, -3 },
{ 2845, 10, -3 },
{ 55724, 10, -4 },
{ 62627, 10, -4 },
{ -3465, 10, -3 },
{ -27624, 10, -4 },
{ -34527, 10, -4 },
{ 5845, 10, -3 },
{ 5845, 10, -3 },
{ 10724, 10, -4 },
{ 17627, 10, -4 },
{ 7465, 10, -3 },
{ 7465, 10, -3 },
{ 1465, 10, -3 },
{ 2376, 10, -4 },
{ -4527, 10, -4 },
{ 8275, 10, -3 },
{ -1655, 10, -3 },
{ -3035, 10, -3 },
{ -3965, 10, -3 },
{ -4535, 10, -3 },
{ -4535, 10, -3 },
{ 4345, 10, -3 },
{ -6155, 10, -3 },
{ -6155, 10, -3 },
{ 71181, 10, -4 },
{ 7965, 10, -3 },
{ 81919, 10, -4 },
{ -7655, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
16,
19,
19,
23,
24,
25,
28,
28,
30,
31,
35,
36,
37,
38
},
aid2 {
10,
9,
24,
25,
13,
30,
31,
35,
36,
33,
33,
37,
38,
40,
40
}
}
}
}
}
},
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 { 847, 10, 0 }
},
{
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 9
},
{
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 7
},
{
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 16
},
{
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 '00000371F07BB8004000000000000000000000000000000000003060
00000000000000014000001E04100800000C2CC5D804B20E82C00208880221D218000200002020
100888818E08880A6632A2913394700024D61198980798C8A08E20000000000000004000000000
000000000000000000'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-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)
propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyls
ulfanyl-butanoic 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-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)
-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]a
mino]-4-(methylthio)butanoic 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-[[(2R)-2-[[2-[[2-[[(2R)-2-amin
o-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropan
oyl]amino]-4-methylsulfanylbutanoic 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-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)
propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsu
lfanylbutanoic 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-[[(2R)-2-[2-[2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)p
ropanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl
sulfanyl-butanoic 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-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)
propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methyl
thio)butyric 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/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(1
4-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-
18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39
)/t20-,21+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YFGBQHOOROIVKG-BHIFYINESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -21, 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 "573.22571965"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35N5O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "573.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC
2=CC=C(C=C2)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 "CSCC[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)C
NC(=O)[C@@H](CC2=CC=C(C=C2)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 { 225, 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 "573.22571965"
}
},
count {
heavy-atom 40,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}