PC-Compounds ::= {
{
id {
id cid 151164
},
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
},
element {
o,
o,
o,
o,
n,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
23,
23,
23
},
aid2 {
10,
37,
18,
44,
18,
21,
12,
21,
32,
11,
22,
22,
48,
49,
22,
50,
51,
10,
11,
12,
24,
13,
25,
14,
26,
15,
27,
14,
18,
28,
29,
30,
16,
17,
31,
19,
33,
34,
20,
35,
36,
38,
39,
40,
41,
42,
43,
23,
45,
46,
47
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 9,
bottom 14,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 9,
bottom 15,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 18,
bottom 14,
below 28,
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
},
conformers {
{
x {
{ 76751, 10, -4 },
{ 65961, 10, -4 },
{ 79973, 10, -4 },
{ 5915, 10, -3 },
{ 5049, 10, -3 },
{ 4155, 10, -3 },
{ 24608, 10, -4 },
{ 36197, 10, -4 },
{ 5915, 10, -3 },
{ 6724, 10, -3 },
{ 5106, 10, -3 },
{ 5915, 10, -3 },
{ 6415, 10, -3 },
{ 5415, 10, -3 },
{ 6781, 10, -3 },
{ 6781, 10, -3 },
{ 76471, 10, -4 },
{ 70028, 10, -4 },
{ 76471, 10, -4 },
{ 85131, 10, -4 },
{ 5049, 10, -3 },
{ 34118, 10, -4 },
{ 4183, 10, -3 },
{ 64675, 10, -4 },
{ 6821, 10, -3 },
{ 46676, 10, -4 },
{ 5915, 10, -3 },
{ 70274, 10, -4 },
{ 48086, 10, -4 },
{ 54798, 10, -4 },
{ 6781, 10, -3 },
{ 45121, 10, -4 },
{ 6569, 10, -3 },
{ 61705, 10, -4 },
{ 72486, 10, -4 },
{ 80456, 10, -4 },
{ 81358, 10, -4 },
{ 79571, 10, -4 },
{ 8184, 10, -3 },
{ 73371, 10, -4 },
{ 88231, 10, -4 },
{ 905, 10, -2 },
{ 82031, 10, -4 },
{ 69605, 10, -4 },
{ 4493, 10, -3 },
{ 3646, 10, -3 },
{ 3873, 10, -3 },
{ 2, 10, 0 },
{ 23318, 10, -4 },
{ 3159, 10, -3 },
{ 42094, 10, -4 }
},
y {
{ 1027, 10, -4 },
{ -28799, 10, -4 },
{ -18618, 10, -4 },
{ 33815, 10, -4 },
{ 18815, 10, -4 },
{ 1027, 10, -4 },
{ -2574, 10, -4 },
{ -15446, 10, -4 },
{ 3815, 10, -4 },
{ -2063, 10, -4 },
{ -2063, 10, -4 },
{ 13815, 10, -4 },
{ -11573, 10, -4 },
{ -11573, 10, -4 },
{ 18815, 10, -4 },
{ 28815, 10, -4 },
{ 13815, 10, -4 },
{ -19664, 10, -4 },
{ 33815, 10, -4 },
{ 18815, 10, -4 },
{ 28815, 10, -4 },
{ -5664, 10, -4 },
{ 33815, 10, -4 },
{ 663, 10, -3 },
{ 4061, 10, -4 },
{ -6447, 10, -4 },
{ 20015, 10, -4 },
{ -10603, 10, -4 },
{ -12862, 10, -4 },
{ -1774, 10, -3 },
{ 12615, 10, -4 },
{ 15715, 10, -4 },
{ 34641, 10, -4 },
{ 27738, 10, -4 },
{ 9066, 10, -4 },
{ 9066, 10, -4 },
{ -3121, 10, -4 },
{ 28446, 10, -4 },
{ 36915, 10, -4 },
{ 39184, 10, -4 },
{ 13446, 10, -4 },
{ 21915, 10, -4 },
{ 24184, 10, -4 },
{ -33815, 10, -4 },
{ 39184, 10, -4 },
{ 36915, 10, -4 },
{ 28446, 10, -4 },
{ -6722, 10, -4 },
{ 3491, 10, -4 },
{ -19594, 10, -4 },
{ -17361, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
wedge-up
},
aid1 {
9,
10,
11,
12,
13
},
aid2 {
12,
1,
6,
15,
18
}
}
}
}
}
},
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 { 46, 10, 1 }
},
{
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 5
},
{
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 7
},
{
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 '00000371E073B8000000000000000000000000000001800000000000
00000000000000000000001E00100800000D3CE18006030802C00200280001903C000000010000
0000008108000000101600C000044000073600800001BCD9F39E00000000000000000000000000
000001210005000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-
hydroxy-cyclopentanecarboxylic 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 "(1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethy
lideneamino)-2-hydroxy-1-cyclopentanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3S,4R)-3-(1-acetamido-2
-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethy
lideneamino)-2-hydroxycyclopentane-1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-[bis(azanyl)
methylideneamino]-2-oxidanyl-cyclopentane-1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-
hydroxy-cyclopentanecarboxylic 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/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16
)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19
)/t9-,10+,11+,12?,13+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XRQDFNLINLXZLB-GKWMMFDUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.21105539"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H28N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.41"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(CC)C([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O
)C"
},
{
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 { 151, 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 "328.21105539"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}