PC-Compounds ::= {
{
id {
id cid 123762
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
32,
32,
33,
33,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
18,
64,
29,
30,
31,
65,
34,
66,
31,
35,
67,
34,
35,
16,
68,
17,
69,
36,
37,
21,
29,
58,
22,
30,
59,
32,
36,
33,
37,
23,
24,
31,
21,
25,
40,
41,
22,
26,
42,
43,
34,
44,
35,
45,
29,
46,
47,
30,
48,
49,
27,
50,
51,
28,
52,
53,
32,
54,
55,
33,
56,
57,
60,
61,
62,
63,
38,
39,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
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,
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 21,
above 14,
top 19,
bottom 34,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 15,
top 20,
bottom 35,
below 45,
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,
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
},
conformers {
{
x {
{ 59641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 39641, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 4269, 10, -3 },
{ 89282, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 31951, 10, -4 },
{ 80622, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 56541, 10, -4 },
{ 51541, 10, -4 },
{ 23291, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 97942, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 109063, 10, -4 },
{ 115263, 10, -4 },
{ 121463, 10, -4 }
},
y {
{ 19995, 10, -4 },
{ 8655, 10, -4 },
{ 18655, 10, -4 },
{ 45976, 10, -4 },
{ -16345, 10, -4 },
{ 37315, 10, -4 },
{ 28655, 10, -4 },
{ -1345, 10, -4 },
{ 43655, 10, -4 },
{ -31345, 10, -4 },
{ -16345, 10, -4 },
{ -51345, 10, -4 },
{ -11345, 10, -4 },
{ 8655, 10, -4 },
{ 33655, 10, -4 },
{ -36345, 10, -4 },
{ -11345, 10, -4 },
{ 28655, 10, -4 },
{ -6345, 10, -4 },
{ 18655, 10, -4 },
{ -1345, 10, -4 },
{ 28655, 10, -4 },
{ 23655, 10, -4 },
{ 33655, 10, -4 },
{ -16345, 10, -4 },
{ 13655, 10, -4 },
{ -21345, 10, -4 },
{ 3655, 10, -4 },
{ 13655, 10, -4 },
{ 28655, 10, -4 },
{ 37315, 10, -4 },
{ -31345, 10, -4 },
{ -1345, 10, -4 },
{ -6345, 10, -4 },
{ 33655, 10, -4 },
{ -46345, 10, -4 },
{ -16345, 10, -4 },
{ -51345, 10, -4 },
{ -26345, 10, -4 },
{ -7422, 10, -4 },
{ -519, 10, -4 },
{ 19732, 10, -4 },
{ 12829, 10, -4 },
{ 1755, 10, -4 },
{ 34855, 10, -4 },
{ 29481, 10, -4 },
{ 22578, 10, -4 },
{ 38404, 10, -4 },
{ 38404, 10, -4 },
{ -15268, 10, -4 },
{ -22171, 10, -4 },
{ 12578, 10, -4 },
{ 19481, 10, -4 },
{ -22422, 10, -4 },
{ -15519, 10, -4 },
{ 4732, 10, -4 },
{ -2171, 10, -4 },
{ 11755, 10, -4 },
{ 39855, 10, -4 },
{ -30268, 10, -4 },
{ -37171, 10, -4 },
{ -2422, 10, -4 },
{ 4481, 10, -4 },
{ 14626, 10, -4 },
{ 51345, 10, -4 },
{ -19445, 10, -4 },
{ 31755, 10, -4 },
{ -34445, 10, -4 },
{ -22545, 10, -4 },
{ -56714, 10, -4 },
{ -54445, 10, -4 },
{ -45976, 10, -4 },
{ -26345, 10, -4 },
{ -32545, 10, -4 },
{ -26345, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
21,
22
},
aid2 {
14,
15
}
}
}
}
}
},
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 { 848, 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 13
},
{
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 8
},
{
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 19
},
{
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 '00000371F07BBC000000000000000000000000000000000000000000
00000000000000000000001E00140800000C6CC18004020802D002000800019018020000000000
00200081C80000030016008020044000063600910001BF4B000A00000000000000000000000000
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 "4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-
2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-oxo-ethyl]-2-hy
droxy-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 "4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2
-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydro
xy-4-oxobutanoic 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 "4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]a
mino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxo
ethyl]-2-hydroxy-4-oxobutanoic 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 "4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2
-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydro
xy-4-oxobutanoic 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 "4-[[(2S)-6-[ethanoyl(oxidanyl)amino]-1-oxidanyl-1-oxidanyl
idene-hexan-2-yl]amino]-2-[2-[[(2S)-6-[ethanoyl(oxidanyl)amino]-1-oxidanyl-1-o
xidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylide
ne-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 "4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-
2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-keto-ethyl]-2-h
ydroxy-4-keto-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/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23
-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16
,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KDHHWXGBNUCREU-HOTGVXAUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -31, 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 "564.22788722"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H36N4O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "564.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C)O)C(=O
)O)(C(=O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=
O)C)O)C(=O)O)(C(=O)O)O)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 { 271, 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 "564.22788722"
}
},
count {
heavy-atom 39,
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
}
}
}