PC-Compounds ::= {
{
id {
id cid 104858
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
21,
21,
21
},
aid2 {
12,
18,
17,
19,
20,
37,
20,
22,
38,
22,
12,
14,
17,
29,
16,
32,
33,
19,
21,
34,
15,
16,
23,
24,
18,
19,
25,
17,
26,
27,
20,
28,
30,
31,
22,
35,
36
},
order {
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 9,
top 18,
bottom 19,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 13,
bottom 20,
below 28,
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 85991, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 48059, 10, -4 },
{ 77331, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 103312, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 2, 10, 0 },
{ 134662, 10, -4 }
},
y {
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 2095, 10, -3 },
{ 1095, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ -405, 10, -3 },
{ -2405, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 595, 10, -3 },
{ -1905, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 1201, 10, -4 },
{ 1201, 10, -4 },
{ 1215, 10, -3 },
{ 157, 10, -2 },
{ 157, 10, -2 },
{ 1405, 10, -3 },
{ 1715, 10, -3 },
{ -9876, 10, -4 },
{ -2973, 10, -4 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ -25, 10, -3 },
{ 157, 10, -2 },
{ 157, 10, -2 },
{ 785, 10, -3 },
{ 785, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
14,
16
},
aid2 {
9,
10
}
}
}
}
}
},
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 { 445, 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 10
},
{
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 5
},
{
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 10
},
{
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 '00000371E073B8004000000000000000000000000000000000000000
00000000000000000000001E04144800000828C5C004800802C002000900019018000000000000
000000818800000240120080201440000416009000009C17020000000000000000000000000000
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)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(nitrososul
fanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic 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)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(nitrosothi
o)-1-oxopropan-2-yl]amino]-5-oxopentanoic 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)-2-amino-5-[[(2R)-1-(carboxymethylamino)
-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic 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)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulf
anyl-1-oxopropan-2-yl]amino]-5-oxopentanoic 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)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-nit
rososulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic 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)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-keto-1-[(ni
trosothio)methyl]ethyl]amino]-5-keto-valeric 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/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-
21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HYHSBSXUHZOYLX-WDSKDSINSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -48, 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 "336.07397004"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H16N4O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(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 "C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[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 { 214, 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 "336.07397004"
}
},
count {
heavy-atom 22,
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
}
}
}