PC-Compounds ::= {
{
id {
id cid 57047556
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
20,
22,
21,
23,
20,
21,
22,
23,
24,
41,
25,
42,
24,
25,
14,
35,
36,
16,
37,
38,
18,
39,
40,
15,
20,
26,
21,
27,
28,
17,
24,
29,
22,
30,
31,
19,
25,
32,
23,
33,
34
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 15,
bottom 20,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 17,
bottom 24,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 19,
bottom 25,
below 32,
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,
39,
40,
41,
42
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 25369, 10, -4 },
{ 155273, 10, -4 },
{ 3403, 10, -3 },
{ 146613, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 137953, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 146613, 10, -4 },
{ 80622, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 48059, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 143322, 10, -4 },
{ 125307, 10, -4 },
{ 133278, 10, -4 },
{ 9136, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 143322, 10, -4 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 160643, 10, -4 }
},
y {
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -56, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ -6, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
14,
16,
18
},
aid2 {
11,
12,
13
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 576, 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 13
},
{
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 13
},
{
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 '00000371E0733C000000000000000000000000000000000000000000
00000000000000000000001E00100800000828C180040008004006000800009008000000000000
000000818000000200180000000340000610000000004300000000000000000000000000000000
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 "(2S)-2-amino-4-[(3S)-3-amino-4-[(3S)-3-amino-3-carboxy-pro
panoyl]oxy-4-oxo-butanoyl]oxy-4-oxo-butanoic 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 "(2S)-2-amino-4-[(3S)-3-amino-4-[(3S)-3-amino-3-carboxy-1-o
xopropoxy]-1,4-dioxobutoxy]-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-4-[(3S)-3-amino-4-[(3S)-
3-amino-3-carboxypropanoyl]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-4-[(3S)-3-amino-4-[(3S)-3-amino-3-carboxyprop
anoyl]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-4-[(3S)-3-azanyl-4-[(3S)-3-azanyl-4-oxidanyl
-4-oxidanylidene-butanoyl]oxy-4-oxidanylidene-butanoyl]oxy-4-oxidanylidene-but
anoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-4-[(3S)-3-amino-4-[(3S)-3-amino-3-carboxy-pro
panoyl]oxy-4-keto-butanoyl]oxy-4-keto-butyric 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/C12H17N3O10/c13-4(10(19)20)1-7(16)24-8(17)3-6(15)
12(23)25-9(18)2-5(14)11(21)22/h4-6H,1-3,13-15H2,(H,19,20)(H,21,22)/t4-,5-,6-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SSGFLKRNXKVGQB-ZLUOBGJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -87, 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 "363.09139375"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H17N3O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C(C(=O)O)N)C(=O)OC(=O)CC(C(=O)OC(=O)CC(C(=O)O)N)N"
},
{
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](C(=O)O)N)C(=O)OC(=O)C[C@@H](C(=O)OC(=O)C[C@@H](C(
=O)O)N)N"
},
{
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 { 239, 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 "363.09139375"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}