PC-Compounds ::= {
{
id {
id cid 45039639
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
25,
25,
25
},
aid2 {
17,
21,
12,
34,
13,
41,
16,
17,
23,
46,
23,
24,
11,
16,
29,
22,
24,
45,
12,
13,
17,
14,
26,
15,
27,
16,
18,
28,
19,
20,
30,
31,
32,
33,
35,
36,
37,
38,
39,
40,
22,
42,
43,
23,
44,
25,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 12,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 14,
bottom 11,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 15,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 18,
bottom 16,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 21,
bottom 23,
below 44,
parity any,
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
},
conformers {
{
x {
{ 57524, 10, -4 },
{ 55746, 10, -4 },
{ 8027, 10, -3 },
{ 84225, 10, -4 },
{ 66424, 10, -4 },
{ 27688, 10, -4 },
{ 43511, 10, -4 },
{ 2181, 10, -3 },
{ 81437, 10, -4 },
{ 35823, 10, -4 },
{ 73347, 10, -4 },
{ 65257, 10, -4 },
{ 79225, 10, -4 },
{ 68347, 10, -4 },
{ 8917, 10, -3 },
{ 78347, 10, -4 },
{ 67469, 10, -4 },
{ 62469, 10, -4 },
{ 95048, 10, -4 },
{ 93238, 10, -4 },
{ 51646, 10, -4 },
{ 41701, 10, -4 },
{ 37634, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 60873, 10, -4 },
{ 73437, 10, -4 },
{ 71162, 10, -4 },
{ 87334, 10, -4 },
{ 95336, 10, -4 },
{ 57453, 10, -4 },
{ 58825, 10, -4 },
{ 67485, 10, -4 },
{ 51139, 10, -4 },
{ 100064, 10, -4 },
{ 98692, 10, -4 },
{ 90032, 10, -4 },
{ 87574, 10, -4 },
{ 95759, 10, -4 },
{ 98902, 10, -4 },
{ 85934, 10, -4 },
{ 57219, 10, -4 },
{ 49937, 10, -4 },
{ 44223, 10, -4 },
{ 38345, 10, -4 },
{ 25167, 10, -4 },
{ 25016, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 }
},
y {
{ 4172, 10, -4 },
{ -5661, 10, -4 },
{ 15162, 10, -4 },
{ -26352, 10, -4 },
{ 15162, 10, -4 },
{ 1036, 10, -4 },
{ -6009, 10, -4 },
{ 9126, 10, -4 },
{ -8751, 10, -4 },
{ 19307, 10, -4 },
{ -2873, 10, -4 },
{ -8751, 10, -4 },
{ 5217, 10, -4 },
{ -18262, 10, -4 },
{ 4172, 10, -4 },
{ -18262, 10, -4 },
{ 5217, 10, -4 },
{ -26352, 10, -4 },
{ 12262, 10, -4 },
{ -4964, 10, -4 },
{ 12262, 10, -4 },
{ 11217, 10, -4 },
{ 2081, 10, -4 },
{ 18262, 10, -4 },
{ 26352, 10, -4 },
{ -13135, 10, -4 },
{ 7439, 10, -4 },
{ -23786, 10, -4 },
{ -6835, 10, -4 },
{ 3524, 10, -4 },
{ -22707, 10, -4 },
{ -31368, 10, -4 },
{ -29996, 10, -4 },
{ -9809, 10, -4 },
{ 8618, 10, -4 },
{ 17278, 10, -4 },
{ 15906, 10, -4 },
{ -7485, 10, -4 },
{ -10628, 10, -4 },
{ -2442, 10, -4 },
{ 17684, 10, -4 },
{ 1498, 10, -3 },
{ 18222, 10, -4 },
{ 16881, 10, -4 },
{ 24971, 10, -4 },
{ -4628, 10, -4 },
{ 29996, 10, -4 },
{ 31368, 10, -4 },
{ 22707, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wedge-down,
wavy
},
aid1 {
11,
12,
13,
14,
22
},
aid2 {
17,
2,
3,
18,
21
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 568, 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 8
},
{
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 8
},
{
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 '00000371E07338004000000000000000000000000001600000000000
00000000000000000000001E04100800000DBCE5C006820802C002080800019018000000000000
10000081880000021016208020044000073600B000019C9F40CE00000000000000000000000000
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 "2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methy
l-propyl]-4-methyl-5-oxo-pyrrolidine-2-carbonyl]sulfanyl-propanoic 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 "2-acetamido-3-[[[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-met
hylpropyl]-4-methyl-5-oxo-2-pyrrolidinyl]-oxomethyl]thio]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpro
panoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methy
lpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-acetamido-3-[(3S,4R)-4-methyl-2-[(1R)-2-methyl-1-oxidany
l-propyl]-3-oxidanyl-5-oxidanylidene-pyrrolidin-2-yl]carbonylsulfanyl-propanoi
c acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-acetamido-3-[[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-meth
yl-propyl]-5-keto-4-methyl-prolyl]thio]propionic 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/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15
)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)
(H,22,23)/t7-,9?,10-,11+,15?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DAQAKHDKYAWHCG-ZKYRIOIYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -3, 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 "376.13042228"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H24N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1[C@@H](C(NC1=O)([C@@H](C(C)C)O)C(=O)SCC(C(=O)O)NC(
=O)C)O"
},
{
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 { 178, 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 "376.13042228"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}