PC-Compounds ::= {
{
id {
id cid 9809656
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36
},
aid2 {
19,
22,
18,
21,
59,
28,
66,
29,
28,
35,
15,
18,
20,
24,
26,
34,
29,
30,
32,
31,
35,
65,
36,
37,
37,
69,
70,
37,
71,
72,
16,
17,
38,
18,
21,
39,
19,
23,
40,
20,
28,
27,
41,
25,
26,
42,
43,
44,
45,
25,
29,
46,
47,
48,
49,
50,
51,
52,
53,
31,
54,
55,
33,
56,
33,
57,
58,
60,
61,
62,
63,
64,
36,
67,
68
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 15,
above 8,
top 16,
bottom 17,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 21,
bottom 18,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 23,
bottom 19,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 16,
bottom 27,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 25,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 25,
bottom 29,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 11,
top 33,
bottom 30,
below 56,
parity counterclockwise,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 76567, 10, -4 },
{ 3404, 10, -3 },
{ 24375, 10, -4 },
{ 73561, 10, -4 },
{ 74751, 10, -4 },
{ 57088, 10, -4 },
{ 117365, 10, -4 },
{ 51179, 10, -4 },
{ 93592, 10, -4 },
{ 91976, 10, -4 },
{ 117365, 10, -4 },
{ 137365, 10, -4 },
{ 152365, 10, -4 },
{ 152365, 10, -4 },
{ 51179, 10, -4 },
{ 41096, 10, -4 },
{ 6069, 10, -3 },
{ 41096, 10, -4 },
{ 66567, 10, -4 },
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 81567, 10, -4 },
{ 6378, 10, -3 },
{ 84931, 10, -4 },
{ 775, 10, -2 },
{ 91513, 10, -4 },
{ 36648, 10, -4 },
{ 6378, 10, -3 },
{ 83886, 10, -4 },
{ 101487, 10, -4 },
{ 107365, 10, -4 },
{ 91976, 10, -4 },
{ 101487, 10, -4 },
{ 102727, 10, -4 },
{ 122365, 10, -4 },
{ 132365, 10, -4 },
{ 147365, 10, -4 },
{ 49866, 10, -4 },
{ 3324, 10, -3 },
{ 56305, 10, -4 },
{ 29665, 10, -4 },
{ 75376, 10, -4 },
{ 69676, 10, -4 },
{ 65696, 10, -4 },
{ 57883, 10, -4 },
{ 90131, 10, -4 },
{ 73856, 10, -4 },
{ 72131, 10, -4 },
{ 91513, 10, -4 },
{ 97679, 10, -4 },
{ 42633, 10, -4 },
{ 38265, 10, -4 },
{ 30662, 10, -4 },
{ 98965, 10, -4 },
{ 106856, 10, -4 },
{ 110179, 10, -4 },
{ 90687, 10, -4 },
{ 8581, 10, -3 },
{ 2, 10, 0 },
{ 106856, 10, -4 },
{ 98965, 10, -4 },
{ 105249, 10, -4 },
{ 108391, 10, -4 },
{ 100205, 10, -4 },
{ 120465, 10, -4 },
{ 75477, 10, -4 },
{ 131288, 10, -4 },
{ 138191, 10, -4 },
{ 158565, 10, -4 },
{ 149265, 10, -4 },
{ 158565, 10, -4 },
{ 149265, 10, -4 }
},
y {
{ -25542, 10, -4 },
{ -37669, 10, -4 },
{ -15983, 10, -4 },
{ -45222, 10, -4 },
{ 12958, 10, -4 },
{ -50574, 10, -4 },
{ 37089, 10, -4 },
{ -30542, 10, -4 },
{ -6055, 10, -4 },
{ 14768, 10, -4 },
{ 19768, 10, -4 },
{ 37089, 10, -4 },
{ 45749, 10, -4 },
{ 28428, 10, -4 },
{ -20542, 10, -4 },
{ -205, 10, -2 },
{ -17452, 10, -4 },
{ -30583, 10, -4 },
{ -25542, 10, -4 },
{ -33632, 10, -4 },
{ -13415, 10, -4 },
{ -16882, 10, -4 },
{ -7941, 10, -4 },
{ -1055, 10, -4 },
{ -7746, 10, -4 },
{ -15836, 10, -4 },
{ -3761, 10, -4 },
{ -43143, 10, -4 },
{ 889, 10, -3 },
{ 11678, 10, -4 },
{ 19768, 10, -4 },
{ 24768, 10, -4 },
{ 27858, 10, -4 },
{ -1988, 10, -4 },
{ 28428, 10, -4 },
{ 28428, 10, -4 },
{ 37089, 10, -4 },
{ -12144, 10, -4 },
{ -23745, 10, -4 },
{ -13068, 10, -4 },
{ -9022, 10, -4 },
{ -16557, 10, -4 },
{ -9857, 10, -4 },
{ -2045, 10, -4 },
{ -6025, 10, -4 },
{ 2322, 10, -4 },
{ -273, 10, -3 },
{ -10846, 10, -4 },
{ -22036, 10, -4 },
{ -16484, 10, -4 },
{ -5378, 10, -4 },
{ 2224, 10, -4 },
{ -2144, 10, -4 },
{ 6014, 10, -4 },
{ 8578, 10, -4 },
{ 14244, 10, -4 },
{ 30833, 10, -4 },
{ 2412, 10, -3 },
{ -1159, 10, -3 },
{ 30958, 10, -4 },
{ 33522, 10, -4 },
{ -7652, 10, -4 },
{ 534, 10, -4 },
{ 3676, 10, -4 },
{ 14399, 10, -4 },
{ -51118, 10, -4 },
{ 22323, 10, -4 },
{ 26308, 10, -4 },
{ 45749, 10, -4 },
{ 51118, 10, -4 },
{ 28428, 10, -4 },
{ 23059, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
15,
16,
17,
21,
22,
24,
31
},
aid2 {
38,
39,
23,
3,
1,
29,
11
}
}
}
}
}
},
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 { 105, 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 "2021.10.14"
},
value ival 9
},
{
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 8
},
{
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 '00000371F07BB800400000000000000000000000580162C400000000
00000400000000000000001E04100800000D3CE5C006830803C00208A80005D07C000000012000
1000088188004802541E20C02014500006B600B811039801000E00000000000000000000000000
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 "(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(2-guanidinoacetyl)amino]
pyrrolidine-1-carbonyl]-1-methyl-pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyeth
yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic 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 "(4R,5S,6S)-3-[[(3S,5S)-5-[[(3S)-3-[[2-(diaminomethylidenea
mino)-1-oxoethyl]amino]-1-pyrrolidinyl]-oxomethyl]-1-methyl-3-pyrrolidinyl]thi
o]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carb
oxylic 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 "(4R,5S,6S)-3-[(3S,5S)-5
-[(3S)-3-[[2-(diaminomethylideneamino)acetyl]amino]pyrrolidine-1-carbon
yl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7
-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic 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 "(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[[2-(diaminomethylideneami
no)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1
R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic
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 "(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[2-[bis(azanyl)methylidene
amino]ethanoylamino]pyrrolidin-1-yl]carbonyl-1-methyl-pyrrolidin-3-yl]sulfanyl
-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-e
ne-2-carboxylic 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 "(4R,5S,6S)-3-[[(3S,5S)-5-[(3S)-3-[(2-guanidinoacetyl)amino
]pyrrolidine-1-carbonyl]-1-methyl-pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl
]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic 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/C23H35N7O6S/c1-10-17-16(11(2)31)21(34)30(17)18(22
(35)36)19(10)37-13-6-14(28(3)9-13)20(33)29-5-4-12(8-29)27-15(32)7-26-23(24)25/
h10-14,16-17,31H,4-9H2,1-3H3,(H,27,32)(H,35,36)(H4,24,25,26)/t10-,11-,12+,13+,
14+,16-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KEDAXBWZURNCHS-GPODMPQUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -37, 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 "537.23695304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H35N7O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "537.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C)C(=O)N4CCC(C4)NC(=O)CN=C(N
)N)C(=O)O)C(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C)C(=O
)N4CC[C@@H](C4)NC(=O)CN=C(N)N)C(=O)O)[C@@H](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 "2021.10.14"
},
value fval { 22, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "537.23695304"
}
},
count {
heavy-atom 37,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}