PC-Compounds ::= {
{
id {
id cid 64763
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
21
},
aid2 {
10,
11,
16,
19,
22,
47,
22,
9,
16,
36,
17,
19,
41,
20,
45,
46,
10,
11,
23,
12,
13,
14,
15,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
17,
18,
37,
38,
39,
40,
20,
21,
42,
22,
43,
44
},
order {
single,
single,
double,
double,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 7,
top 16,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 21,
bottom 19,
below 42,
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
},
conformers {
{
x {
{ 55696, 10, -4 },
{ 50872, 10, -4 },
{ 2, 10, 0 },
{ 20694, 10, -4 },
{ 37424, 10, -4 },
{ 38625, 10, -4 },
{ 3673, 10, -3 },
{ 41907, 10, -4 },
{ 45696, 10, -4 },
{ 55696, 10, -4 },
{ 45696, 10, -4 },
{ 65696, 10, -4 },
{ 55696, 10, -4 },
{ 45696, 10, -4 },
{ 35696, 10, -4 },
{ 41213, 10, -4 },
{ 34142, 10, -4 },
{ 24483, 10, -4 },
{ 29659, 10, -4 },
{ 32247, 10, -4 },
{ 25176, 10, -4 },
{ 27765, 10, -4 },
{ 48069, 10, -4 },
{ 65696, 10, -4 },
{ 71896, 10, -4 },
{ 65696, 10, -4 },
{ 61896, 10, -4 },
{ 55696, 10, -4 },
{ 49496, 10, -4 },
{ 39496, 10, -4 },
{ 45696, 10, -4 },
{ 51896, 10, -4 },
{ 35696, 10, -4 },
{ 29496, 10, -4 },
{ 35696, 10, -4 },
{ 32636, 10, -4 },
{ 40131, 10, -4 },
{ 22878, 10, -4 },
{ 18494, 10, -4 },
{ 26088, 10, -4 },
{ 42719, 10, -4 },
{ 36632, 10, -4 },
{ 19557, 10, -4 },
{ 2162, 10, -3 },
{ 43511, 10, -4 },
{ 46291, 10, -4 },
{ 22298, 10, -4 }
},
y {
{ -39991, 10, -4 },
{ -10672, 10, -4 },
{ 7953, 10, -4 },
{ 44002, 10, -4 },
{ 39519, 10, -4 },
{ -2292, 10, -3 },
{ 347, 10, -3 },
{ 22789, 10, -4 },
{ -29991, 10, -4 },
{ -29991, 10, -4 },
{ -39991, 10, -4 },
{ -29991, 10, -4 },
{ -19991, 10, -4 },
{ -49991, 10, -4 },
{ -39991, 10, -4 },
{ -1326, 10, -3 },
{ -6189, 10, -4 },
{ -8777, 10, -4 },
{ 10541, 10, -4 },
{ 202, 10, -2 },
{ 27272, 10, -4 },
{ 36931, 10, -4 },
{ -24262, 10, -4 },
{ -36191, 10, -4 },
{ -29991, 10, -4 },
{ -23791, 10, -4 },
{ -19991, 10, -4 },
{ -13791, 10, -4 },
{ -19991, 10, -4 },
{ -49991, 10, -4 },
{ -56191, 10, -4 },
{ -49991, 10, -4 },
{ -33791, 10, -4 },
{ -39991, 10, -4 },
{ -46191, 10, -4 },
{ -24524, 10, -4 },
{ -4584, 10, -4 },
{ -2789, 10, -4 },
{ -10382, 10, -4 },
{ -14766, 10, -4 },
{ 5075, 10, -4 },
{ 15816, 10, -4 },
{ 29892, 10, -4 },
{ 22193, 10, -4 },
{ 28777, 10, -4 },
{ 18405, 10, -4 },
{ 49991, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
17,
20
},
aid2 {
7,
8
}
}
}
}
}
},
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 { 465, 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 6
},
{
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 4
},
{
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 6
},
{
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 '00000371E07338004000000000000000000000004800000000000000
00000000000000000000001E04100800000C28C1C004020802C002080800019018000000000000
1000008188000000401A008020144000061600A000002700000C00000000000000000000000000
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 "(3S)-3-amino-4-[[(1R)-1-methyl-2-oxo-2-[(2,2,4,4-tetrameth
ylthietan-3-yl)amino]ethyl]amino]-4-oxo-butanoic 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 "(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethyl-
3-thietanyl)amino]propan-2-yl]amino]butanoic 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 "(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,
4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic 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 "(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylt
hietan-3-yl)amino]propan-2-yl]amino]butanoic 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 "(3S)-3-azanyl-4-oxidanylidene-4-[[(2R)-1-oxidanylidene-1-[
(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic 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 "(3S)-3-amino-4-keto-4-[[(1R)-2-keto-1-methyl-2-[(2,2,4,4-t
etramethylthietan-3-yl)amino]ethyl]amino]butyric 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/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17
-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,
8+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IVBOUFAWPCPFTQ-SFYZADRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -26, 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 "331.15657746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H25N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.43"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=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[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=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 { 147, 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 "331.15657746"
}
},
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
}
}
}