PC-Compounds ::= {
{
id {
id cid 11402445
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14
},
aid2 {
14,
28,
13,
15,
29,
16,
30,
15,
16,
12,
13,
23,
11,
26,
27,
10,
11,
17,
18,
13,
19,
20,
15,
21,
14,
16,
22,
24,
25
},
order {
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
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 15,
bottom 9,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 14,
bottom 16,
below 22,
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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 80622, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 9136, 10, -3 },
{ 80622, 10, -4 },
{ 3403, 10, -3 },
{ 108681, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1345, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ 155, 10, -3 },
{ -845, 10, -3 },
{ 1655, 10, -3 },
{ 655, 10, -3 },
{ 1655, 10, -3 },
{ 155, 10, -3 },
{ 655, 10, -3 },
{ 655, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ -845, 10, -3 },
{ 155, 10, -3 },
{ 655, 10, -3 },
{ -3199, 10, -4 },
{ -3199, 10, -4 },
{ 113, 10, -2 },
{ 113, 10, -2 },
{ 965, 10, -3 },
{ 775, 10, -3 },
{ 1275, 10, -3 },
{ -14276, 10, -4 },
{ -7373, 10, -4 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ -1965, 10, -3 },
{ 345, 10, -3 },
{ 465, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
11,
12
},
aid2 {
8,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 284, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07338004000000000000000000000000000000000000000
00000000000000000000001E04100800000828C5C004800802C002040800019018000000000000
000000818800000200120080200440000416009000009C17020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-amino-5-[[(1R)-1-carboxy-2-sulfanyl-ethyl]amino]-5-
oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-amino-5-[[(1R)-1-carboxy-2-mercaptoethyl]amino]-5-o
xopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylet
hyl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-o
xopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-azanyl-5-oxidanylidene-5-[[(2R)-1-oxidanyl-1-oxidan
ylidene-3-sulfanyl-propan-2-yl]amino]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-amino-5-[[(1R)-1-carboxy-2-mercapto-ethyl]amino]-5-
keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)1
5/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RITKHVBHSGLULN-UHNVWZDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -38, 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 "250.06234272"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H14N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "250.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(CC(=O)N[C@@H](CS)C(=O)O)[C@H](C(=O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 131, 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 "250.06234272"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}