PC-Compounds ::= {
{
id {
id cid 5280493
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
23,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
29,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
37,
37,
38,
38,
38,
40,
40,
41,
41,
41,
42,
42,
43
},
aid2 {
15,
19,
14,
57,
22,
24,
28,
78,
28,
35,
89,
35,
39,
90,
39,
18,
24,
56,
22,
32,
64,
27,
76,
77,
15,
16,
44,
21,
45,
17,
46,
47,
20,
48,
49,
19,
22,
50,
51,
52,
28,
53,
54,
26,
55,
24,
25,
58,
59,
27,
60,
61,
31,
62,
35,
63,
30,
33,
65,
66,
34,
67,
68,
36,
69,
39,
70,
71,
37,
72,
73,
38,
74,
75,
42,
79,
40,
80,
81,
82,
83,
41,
84,
43,
85,
86,
43,
87,
88
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
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,
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,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 16,
bottom 15,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 19,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 13,
top 25,
bottom 35,
below 63,
parity clockwise,
type tetrahedral
},
planar {
left 21,
ltop 15,
lbottom 55,
right 26,
rtop 62,
rbottom 31,
parity opposite,
type planar
},
planar {
left 31,
ltop 26,
lbottom 69,
right 36,
rtop 79,
rbottom 42,
parity opposite,
type planar
},
planar {
left 37,
ltop 33,
lbottom 80,
right 40,
rtop 41,
rbottom 84,
parity same,
type planar
},
planar {
left 42,
ltop 36,
lbottom 87,
right 43,
rtop 41,
rbottom 88,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 79885, 10, -4 },
{ 83871, 10, -4 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 85991, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 100021, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 7404, 10, -3 },
{ 48059, 10, -4 },
{ 103312, 10, -4 },
{ 92097, 10, -4 },
{ 88112, 10, -4 },
{ 79885, 10, -4 },
{ 83871, 10, -4 },
{ 54641, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 108681, 10, -4 },
{ 6538, 10, -3 },
{ 68671, 10, -4 },
{ 88451, 10, -4 },
{ 94651, 10, -4 },
{ 100851, 10, -4 },
{ 54641, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 134662, 10, -4 }
},
y {
{ 3345, 10, -3 },
{ 2345, 10, -3 },
{ 6345, 10, -3 },
{ 3845, 10, -3 },
{ -2155, 10, -3 },
{ -655, 10, -3 },
{ 5345, 10, -3 },
{ 3845, 10, -3 },
{ 5345, 10, -3 },
{ 3845, 10, -3 },
{ 5345, 10, -3 },
{ 4845, 10, -3 },
{ 6345, 10, -3 },
{ 1845, 10, -3 },
{ 2345, 10, -3 },
{ 845, 10, -3 },
{ 345, 10, -3 },
{ 4845, 10, -3 },
{ 3845, 10, -3 },
{ -655, 10, -3 },
{ 1845, 10, -3 },
{ 5345, 10, -3 },
{ 5345, 10, -3 },
{ 4845, 10, -3 },
{ 4845, 10, -3 },
{ 845, 10, -3 },
{ 5345, 10, -3 },
{ -1155, 10, -3 },
{ -4155, 10, -3 },
{ -5155, 10, -3 },
{ 345, 10, -3 },
{ 5345, 10, -3 },
{ -3655, 10, -3 },
{ -5655, 10, -3 },
{ 4845, 10, -3 },
{ -655, 10, -3 },
{ -4155, 10, -3 },
{ -6655, 10, -3 },
{ 4845, 10, -3 },
{ -3655, 10, -3 },
{ -2655, 10, -3 },
{ -1155, 10, -3 },
{ -2155, 10, -3 },
{ 2465, 10, -3 },
{ 2655, 10, -3 },
{ 9527, 10, -4 },
{ 2624, 10, -4 },
{ 2373, 10, -4 },
{ 9276, 10, -4 },
{ 5465, 10, -3 },
{ 32624, 10, -4 },
{ 39527, 10, -4 },
{ -5473, 10, -4 },
{ -12376, 10, -4 },
{ 2155, 10, -3 },
{ 5965, 10, -3 },
{ 2035, 10, -3 },
{ 582, 10, -2 },
{ 582, 10, -2 },
{ 437, 10, -2 },
{ 437, 10, -2 },
{ 535, 10, -3 },
{ 5655, 10, -3 },
{ 4225, 10, -3 },
{ -42627, 10, -4 },
{ -35724, 10, -4 },
{ -50473, 10, -4 },
{ -57376, 10, -4 },
{ 655, 10, -3 },
{ 582, 10, -2 },
{ 582, 10, -2 },
{ -318, 10, -2 },
{ -318, 10, -2 },
{ -57627, 10, -4 },
{ -50724, 10, -4 },
{ 6655, 10, -3 },
{ 6655, 10, -3 },
{ -2465, 10, -3 },
{ -965, 10, -3 },
{ -4775, 10, -3 },
{ -6655, 10, -3 },
{ -7275, 10, -3 },
{ -6655, 10, -3 },
{ -3965, 10, -3 },
{ -27627, 10, -4 },
{ -20724, 10, -4 },
{ -845, 10, -3 },
{ -2465, 10, -3 },
{ 5035, 10, -3 },
{ 5035, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
14,
15,
18,
27
},
aid2 {
2,
21,
11,
13
}
}
}
}
}
},
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 { 982, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 25
},
{
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 '00000371F07B3C004000000000000000000000000000000000000000
00000000000000000000001E0410080000083CE5C006820802C00208880021D218000000002000
100808818800080A501220812014400004D600B880039CFF26C000000000000000000000000000
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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxy-b
utanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,
9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-[[(4S)-4-amino-4-carboxy-
1-oxobutyl]amino]-3-(carboxymethylamino)-3-oxopropyl]thio]-5-hydroxyeicosa-7,9
,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z
)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carbo
xymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybu
tanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,1
1,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl
-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanyliden
e-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-[[(4S)-4-amino-4-carboxy-
butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-5-hydroxy-eicosa-7,
9,11,14-tetraenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(
24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(
41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,3
6,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GWNVDXQDILPJIG-NXOLIXFESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 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 "625.30330126"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H47N3O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "625.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)
CCC(C(=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 "CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C
(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=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 { 242, 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 "625.30330126"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}