PC-Compounds ::= {
{
id {
id cid 11620162
},
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
},
element {
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,
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,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
19,
20,
16,
22,
18,
44,
20,
45,
21,
49,
23,
25,
28,
33,
34,
66,
34,
17,
23,
42,
25,
27,
50,
28,
29,
59,
33,
64,
65,
17,
18,
35,
20,
36,
19,
37,
21,
38,
39,
40,
41,
24,
25,
43,
26,
46,
47,
48,
51,
52,
53,
28,
30,
54,
31,
33,
55,
56,
57,
58,
32,
60,
61,
34,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 18,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 20,
bottom 16,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 16,
bottom 19,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 18,
bottom 21,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 4,
bottom 17,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 25,
bottom 24,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 13,
top 30,
bottom 28,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 33,
bottom 31,
below 55,
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
},
conformers {
{
x {
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 108681, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 108681, 10, -4 },
{ 71225, 10, -4 },
{ 7521, 10, -3 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 111972, 10, -4 },
{ 80431, 10, -4 },
{ 71962, 10, -4 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 126192, 10, -4 },
{ 134662, 10, -4 },
{ 132392, 10, -4 },
{ 827, 10, -2 },
{ 6538, 10, -3 },
{ 82891, 10, -4 },
{ 9136, 10, -3 },
{ 89091, 10, -4 },
{ 7404, 10, -3 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 4405, 10, -3 },
{ 1405, 10, -3 },
{ 2405, 10, -3 },
{ 4405, 10, -3 },
{ 5405, 10, -3 },
{ 3905, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ -5095, 10, -3 },
{ -3595, 10, -3 },
{ -2095, 10, -3 },
{ 2405, 10, -3 },
{ -595, 10, -3 },
{ -3095, 10, -3 },
{ -5095, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ 4405, 10, -3 },
{ 905, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ 2405, 10, -3 },
{ -1595, 10, -3 },
{ -2095, 10, -3 },
{ -3595, 10, -3 },
{ -2095, 10, -3 },
{ -3095, 10, -3 },
{ -3595, 10, -3 },
{ -4595, 10, -3 },
{ -3095, 10, -3 },
{ 2095, 10, -3 },
{ 3215, 10, -3 },
{ 2285, 10, -3 },
{ 4525, 10, -3 },
{ 3595, 10, -3 },
{ 45127, 10, -4 },
{ 38224, 10, -4 },
{ 1785, 10, -3 },
{ 1525, 10, -3 },
{ 2715, 10, -3 },
{ 5025, 10, -3 },
{ 19419, 10, -4 },
{ 1715, 10, -3 },
{ 8681, 10, -4 },
{ 5715, 10, -3 },
{ -285, 10, -3 },
{ 18681, 10, -4 },
{ 2095, 10, -3 },
{ 29419, 10, -4 },
{ -1285, 10, -3 },
{ -3905, 10, -3 },
{ -26319, 10, -4 },
{ -2405, 10, -3 },
{ -15581, 10, -4 },
{ -3405, 10, -3 },
{ -262, 10, -2 },
{ -262, 10, -2 },
{ -407, 10, -2 },
{ -407, 10, -2 },
{ -5715, 10, -3 },
{ -4785, 10, -3 },
{ -3285, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
16,
17,
18,
19,
20,
22,
27,
29
},
aid2 {
2,
12,
3,
21,
4,
2,
13,
14
}
}
}
}
}
},
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 { 765, 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 11
},
{
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 12
},
{
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 '00000371F07BBC000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800019018020000000000
00000081C80000135012008024174000071600970001FC77070000000000000000000000000000
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)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-di
hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]ami
no]-5-amino-5-oxo-pentanoic 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)-4-[[(2S)-2-[[(2R)-2-[[(3R,4R,5S,6R)-3-acetamido-2,5-d
ihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]
-5-amino-5-oxopentanoic 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)-4-[[(2S)-2-[[(2R)-2-[(3R,
4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan
-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic 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)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-di
hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino
-5-oxopentanoic 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)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R)-5-acetamido-2-(hyd
roxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-a
zanyl-5-oxidanylidene-pentanoic 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)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-di
hydroxy-6-methylol-tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-
amino-5-keto-valeric 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/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)2
7)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,1
9,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,
10+,11+,13+,14+,15+,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BSOQXXWZTUDTEL-QAQREVAFSA-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 "492.20675785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H32N4O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "492.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC
(=O)C"
},
{
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)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@H]1
[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)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 { 247, 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 "492.20675785"
}
},
count {
heavy-atom 34,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}