PC-Compounds ::= {
{
id {
id cid 11954222
},
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,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
31,
31,
31,
32,
32,
34,
34,
35,
35,
35,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
43,
43,
43,
44,
44
},
aid2 {
30,
35,
41,
43,
23,
28,
64,
27,
33,
70,
33,
36,
75,
36,
45,
88,
45,
89,
90,
24,
27,
29,
23,
32,
59,
38,
42,
42,
83,
84,
44,
86,
87,
19,
20,
21,
22,
20,
23,
46,
47,
48,
49,
50,
51,
52,
53,
54,
25,
26,
55,
27,
28,
56,
30,
57,
58,
31,
60,
30,
33,
61,
62,
63,
34,
36,
37,
65,
38,
66,
67,
39,
68,
69,
71,
72,
40,
73,
74,
41,
76,
77,
78,
79,
80,
44,
81,
82,
45,
85
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 19,
above 18,
top 23,
bottom 20,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 13,
top 25,
bottom 26,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 28,
bottom 27,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 25,
bottom 31,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 17,
top 45,
bottom 43,
below 85,
parity counterclockwise,
type tetrahedral
},
planar {
left 32,
ltop 14,
lbottom 36,
right 34,
rtop 37,
rbottom 65,
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 {
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{ 169256, 10, -4 },
{ 159256, 10, -4 },
{ 18265, 10, -4 },
{ 15657, 10, -4 },
{ 55178, 10, -4 },
{ 38705, 10, -4 },
{ 184256, 10, -4 },
{ 169256, 10, -4 },
{ 169256, 10, -4 },
{ 184256, 10, -4 },
{ 153375, 10, -4 },
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{ 159256, 10, -4 },
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{ 93184, 10, -4 },
{ 159256, 10, -4 },
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{ 125595, 10, -4 },
{ 140595, 10, -4 },
{ 154256, 10, -4 },
{ 32796, 10, -4 },
{ 22713, 10, -4 },
{ 42306, 10, -4 },
{ 22713, 10, -4 },
{ 15657, 10, -4 },
{ 42306, 10, -4 },
{ 48184, 10, -4 },
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{ 169256, 10, -4 },
{ 45397, 10, -4 },
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{ 169256, 10, -4 },
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{ 88184, 10, -4 },
{ 174256, 10, -4 },
{ 169256, 10, -4 },
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{ 156156, 10, -4 },
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{ 44, 10, -2 },
{ 0, 10, 0 },
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{ 180456, 10, -4 },
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{ 179005, 10, -4 },
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{ 156156, 10, -4 },
{ 156156, 10, -4 },
{ 172356, 10, -4 },
{ 158745, 10, -4 },
{ 148006, 10, -4 }
},
y {
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{ 79651, 10, -4 },
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{ 57324, 10, -4 },
{ 49771, 10, -4 },
{ 44419, 10, -4 },
{ 1903, 10, -3 },
{ 10369, 10, -4 },
{ 114292, 10, -4 },
{ 105632, 10, -4 },
{ 139673, 10, -4 },
{ 64451, 10, -4 },
{ 2769, 10, -3 },
{ 86771, 10, -4 },
{ 95432, 10, -4 },
{ 96972, 10, -4 },
{ 1403, 10, -3 },
{ 1903, 10, -3 },
{ 2403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1903, 10, -3 },
{ 74451, 10, -4 },
{ 74492, 10, -4 },
{ 77541, 10, -4 },
{ 6441, 10, -3 },
{ 81578, 10, -4 },
{ 61361, 10, -4 },
{ 69451, 10, -4 },
{ 7901, 10, -3 },
{ 2769, 10, -3 },
{ 5185, 10, -3 },
{ 3635, 10, -3 },
{ 78111, 10, -4 },
{ 1903, 10, -3 },
{ 4501, 10, -3 },
{ 78111, 10, -4 },
{ 53671, 10, -4 },
{ 62331, 10, -4 },
{ 70991, 10, -4 },
{ 86771, 10, -4 },
{ 88312, 10, -4 },
{ 96972, 10, -4 },
{ 105632, 10, -4 },
{ 25018, 10, -4 },
{ 29856, 10, -4 },
{ 25106, 10, -4 },
{ 2023, 10, -3 },
{ 1403, 10, -3 },
{ 783, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 82849, 10, -4 },
{ 71248, 10, -4 },
{ 80641, 10, -4 },
{ 83205, 10, -4 },
{ 33059, 10, -4 },
{ 85971, 10, -4 },
{ 85002, 10, -4 },
{ 77417, 10, -4 },
{ 73018, 10, -4 },
{ 95625, 10, -4 },
{ 3635, 10, -3 },
{ 84217, 10, -4 },
{ 80232, 10, -4 },
{ 48996, 10, -4 },
{ 41025, 10, -4 },
{ 43874, 10, -4 },
{ 72005, 10, -4 },
{ 75991, 10, -4 },
{ 49685, 10, -4 },
{ 57656, 10, -4 },
{ 1366, 10, -3 },
{ 66316, 10, -4 },
{ 58346, 10, -4 },
{ 67006, 10, -4 },
{ 74976, 10, -4 },
{ 81402, 10, -4 },
{ 84326, 10, -4 },
{ 92297, 10, -4 },
{ 95432, 10, -4 },
{ 100801, 10, -4 },
{ 91602, 10, -4 },
{ 102341, 10, -4 },
{ 91602, 10, -4 },
{ 119662, 10, -4 },
{ 142773, 10, -4 },
{ 142773, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
19,
24,
25,
28,
44
},
aid2 {
23,
55,
56,
4,
17
}
}
}
}
}
},
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 { 101, 10, 1 }
},
{
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 14
},
{
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 8
},
{
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 17
},
{
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 '00000371F07BBC006000000000000000000018005801000000000000
00000400000000000000001E04100800000F3CE5C006830803C00208A80025D37C000000012002
1000088188004802141E20802004500006B600B811839800000F80000000000000000000000000
000000000000000000'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 "(Z)-7-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-2-[[(1S)-2,2-
dimethylcyclopropanecarbonyl]amino]hept-2-enoic
acid;(5R,6S)-3-[2-(aminomethyleneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]
-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate"
},
{
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 "(Z)-7-[[(2S)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-di
methylcyclopropyl]-oxomethyl]amino]-2-heptenoic
acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7
-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate"
},
{
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 "(Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-
2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic
acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic
acid;hydrate"
},
{
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 "(Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-d
imethylcyclopropanecarbonyl]amino]hept-2-enoic
acid;(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethy
l]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate"
},
{
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 "(5R,6S)-3-[2-(azanylmethylideneamino)ethylsulfanyl]-6-[(1R
)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic
acid;(Z)-7-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[[(1S)
-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid;hydrate"
},
{
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 "(Z)-7-[[(2S)-2-amino-2-carboxy-ethyl]thio]-2-[[(1S)-2,2-di
methylcyclopropanecarbonyl]amino]hept-2-enoic
acid;(5R,6S)-3-[2-(aminomethyleneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-k
eto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H26N2O5S.C12H17N3O4S.H2O/c1-16(2)8-10(16)13(19
)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;1-6(16)9-7-4-8(20-3-2-14-5-13)10
(12(18)19)15(7)11(9)17;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,2
3);5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/b12-6-;;/t10-,11-;6-,7-,9-;/m11
./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DAYDLKPFBFPKHL-MYZPLXEGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "675.26078500"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H45N5O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "675.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(CC1C(=O)NC(=CCCCC
SCC(C(=O)O)N)C(=O)O)C.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(C[C@
@H]1C(=O)N/C(=C\CCCCSC[C@H](C(=O)O)N)/C(=O)O)C.O"
},
{
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 { 298, 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 "675.26078500"
}
},
count {
heavy-atom 45,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}