PC-Compounds ::= {
{
id {
id cid 70619535
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
4,
5,
6,
7,
8,
8,
9,
9,
10,
11,
11,
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,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
46,
46,
46,
46
},
aid2 {
30,
42,
21,
28,
32,
73,
32,
37,
39,
45,
83,
47,
87,
47,
17,
28,
53,
21,
24,
54,
22,
23,
55,
33,
37,
69,
38,
39,
72,
34,
74,
75,
18,
21,
48,
19,
49,
50,
20,
23,
22,
26,
27,
51,
25,
32,
52,
30,
56,
57,
29,
58,
31,
59,
33,
31,
60,
61,
62,
63,
64,
65,
35,
39,
66,
36,
67,
68,
40,
41,
38,
70,
71,
43,
76,
44,
77,
78,
79,
80,
45,
81,
45,
82,
47,
84,
85,
86
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
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,
double,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 11,
top 18,
bottom 21,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 12,
top 25,
bottom 32,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 16,
top 35,
bottom 39,
below 66,
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
},
conformers {
{
x {
{ 67255, 10, -4 },
{ 57935, 10, -4 },
{ 64614, 10, -4 },
{ 41007, 10, -4 },
{ 28115, 10, -4 },
{ 81542, 10, -4 },
{ 114004, 10, -4 },
{ 154075, 10, -4 },
{ 88731, 10, -4 },
{ 80071, 10, -4 },
{ 51722, 10, -4 },
{ 41472, 10, -4 },
{ 32152, 10, -4 },
{ 77971, 10, -4 },
{ 101113, 10, -4 },
{ 11447, 10, -3 },
{ 45044, 10, -4 },
{ 35259, 10, -4 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 4815, 10, -3 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 44579, 10, -4 },
{ 54364, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 61507, 10, -4 },
{ 5369, 10, -4 },
{ 5747, 10, -3 },
{ 5369, 10, -4 },
{ 379, 10, -2 },
{ 68186, 10, -4 },
{ 117576, 10, -4 },
{ 127361, 10, -4 },
{ 13404, 10, -3 },
{ 84649, 10, -4 },
{ 94434, 10, -4 },
{ 110898, 10, -4 },
{ 143825, 10, -4 },
{ 130933, 10, -4 },
{ 70362, 10, -4 },
{ 150503, 10, -4 },
{ 137611, 10, -4 },
{ 147397, 10, -4 },
{ 71411, 10, -4 },
{ 80071, 10, -4 },
{ 43118, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 44188, 10, -4 },
{ 38512, 10, -4 },
{ 49796, 10, -4 },
{ 35405, 10, -4 },
{ 34078, 10, -4 },
{ 54569, 10, -4 },
{ 60502, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 57265, 10, -4 },
{ 51332, 10, -4 },
{ 0, 10, 0 },
{ 62922, 10, -4 },
{ 70498, 10, -4 },
{ 111509, 10, -4 },
{ 132625, 10, -4 },
{ 125049, 10, -4 },
{ 79897, 10, -4 },
{ 99698, 10, -4 },
{ 92122, 10, -4 },
{ 99187, 10, -4 },
{ 36866, 10, -4 },
{ 108403, 10, -4 },
{ 11861, 10, -3 },
{ 145751, 10, -4 },
{ 124866, 10, -4 },
{ 76255, 10, -4 },
{ 72288, 10, -4 },
{ 64469, 10, -4 },
{ 15657, 10, -3 },
{ 135685, 10, -4 },
{ 160142, 10, -4 },
{ 74511, 10, -4 },
{ 66041, 10, -4 },
{ 68311, 10, -4 },
{ 941, 10, -2 }
},
y {
{ 97272, 10, -4 },
{ 68756, 10, -4 },
{ 61313, 10, -4 },
{ 10059, 10, -3 },
{ 89023, 10, -4 },
{ 29479, 10, -4 },
{ 4517, 10, -3 },
{ 512, 10, -4 },
{ 14766, 10, -3 },
{ 13266, 10, -3 },
{ 49746, 10, -4 },
{ 74137, 10, -4 },
{ 29527, 10, -4 },
{ 46427, 10, -4 },
{ 33603, 10, -4 },
{ 18717, 10, -4 },
{ 57189, 10, -4 },
{ 55126, 10, -4 },
{ 45621, 10, -4 },
{ 42574, 10, -4 },
{ 66694, 10, -4 },
{ 32574, 10, -4 },
{ 37574, 10, -4 },
{ 83642, 10, -4 },
{ 85704, 10, -4 },
{ 47574, 10, -4 },
{ 27574, 10, -4 },
{ 51808, 10, -4 },
{ 42574, 10, -4 },
{ 95209, 10, -4 },
{ 32574, 10, -4 },
{ 91085, 10, -4 },
{ 44365, 10, -4 },
{ 28222, 10, -4 },
{ 30284, 10, -4 },
{ 22841, 10, -4 },
{ 38984, 10, -4 },
{ 41046, 10, -4 },
{ 35665, 10, -4 },
{ 24904, 10, -4 },
{ 13336, 10, -4 },
{ 106777, 10, -4 },
{ 17461, 10, -4 },
{ 5893, 10, -4 },
{ 7955, 10, -4 },
{ 14766, 10, -3 },
{ 14266, 10, -3 },
{ 51295, 10, -4 },
{ 61323, 10, -4 },
{ 56, 10, -1 },
{ 37574, 10, -4 },
{ 82364, 10, -4 },
{ 43852, 10, -4 },
{ 72858, 10, -4 },
{ 23633, 10, -4 },
{ 79508, 10, -4 },
{ 84831, 10, -4 },
{ 53774, 10, -4 },
{ 21374, 10, -4 },
{ 45674, 10, -4 },
{ 101406, 10, -4 },
{ 96083, 10, -4 },
{ 29474, 10, -4 },
{ 41088, 10, -4 },
{ 38612, 10, -4 },
{ 26944, 10, -4 },
{ 33561, 10, -4 },
{ 36037, 10, -4 },
{ 5232, 10, -3 },
{ 44322, 10, -4 },
{ 46799, 10, -4 },
{ 2771, 10, -3 },
{ 105205, 10, -4 },
{ 17438, 10, -4 },
{ 14102, 10, -4 },
{ 30797, 10, -4 },
{ 12058, 10, -4 },
{ 104851, 10, -4 },
{ 11267, 10, -3 },
{ 108703, 10, -4 },
{ 18739, 10, -4 },
{ 0, 10, 0 },
{ 1791, 10, -4 },
{ 15303, 10, -3 },
{ 15076, 10, -3 },
{ 142291, 10, -4 },
{ 14456, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
17,
19,
19,
20,
20,
22,
24,
26,
27,
29,
34,
36,
36,
40,
41,
43,
44
},
aid2 {
22,
23,
11,
20,
23,
22,
26,
27,
12,
29,
31,
31,
16,
40,
41,
43,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 995, 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 11
},
{
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 9
},
{
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 '00000371F07BBC004000000000000000000000000001600000003060
0000000000005801F400001E04100800000C2CC5DE04BECEF2C99208A80335F75C008280203122
3008D9A1BE6C980A66F2E291B394700864D611D8D80798C9E08EA0000000000200004000000000
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 "acetic
acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amin
o]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfany
l-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 "acetic
acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]a
mino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]
-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 "acetic
acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy
phenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)prop
anoyl]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 "acetic
acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amin
o]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfany
lbutanoic 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)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)p
ropanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-
4-methylsulfanyl-butanoic acid;ethanoic 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 "acetic
acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amin
o]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)b
utyric 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/C29H36N6O7S.C2H4O2/c1-43-11-10-23(29(41)42)35-28(
40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)1
2-17-6-8-19(36)9-7-17;1-2(3)4/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,
32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42);1H3,(H,3,4)/t21-,23-,24-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MYSLAQLVKDDMCR-CQACOJDZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "672.25774805"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H40N6O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "672.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)O.CSCCC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)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 "2021.05.07"
},
value sval "CC(=O)O.CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N
C(=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 "2021.05.07"
},
value fval { 278, 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 "672.25774805"
}
},
count {
heavy-atom 47,
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 2,
tautomers -1
}
}
}