PC-Compounds ::= {
{
id {
id cid 45107865
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
31,
32,
32,
32,
32,
33,
33,
33,
35,
35,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
20,
21,
18,
48,
19,
49,
22,
51,
30,
36,
71,
34,
36,
41,
72,
41,
12,
21,
23,
24,
23,
24,
26,
34,
56,
29,
31,
57,
30,
67,
68,
38,
69,
70,
19,
20,
42,
21,
43,
22,
44,
45,
46,
47,
50,
30,
26,
27,
52,
53,
36,
54,
28,
31,
29,
35,
37,
55,
33,
34,
58,
59,
38,
60,
61,
39,
62,
40,
63,
41,
64,
40,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 2,
top 19,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 21,
bottom 18,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 18,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 11,
bottom 19,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 14,
top 25,
bottom 36,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 17,
top 41,
bottom 33,
below 64,
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,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 53407, 10, -4 },
{ 34439, 10, -4 },
{ 27716, 10, -4 },
{ 6614, 10, -3 },
{ 6614, 10, -3 },
{ 61507, 10, -4 },
{ 64614, 10, -4 },
{ 48616, 10, -4 },
{ 86825, 10, -4 },
{ 90397, 10, -4 },
{ 45316, 10, -4 },
{ 53407, 10, -4 },
{ 40316, 10, -4 },
{ 4815, 10, -3 },
{ 32152, 10, -4 },
{ 52127, 10, -4 },
{ 67255, 10, -4 },
{ 40316, 10, -4 },
{ 37226, 10, -4 },
{ 50316, 10, -4 },
{ 45316, 10, -4 },
{ 56194, 10, -4 },
{ 37226, 10, -4 },
{ 50316, 10, -4 },
{ 35259, 10, -4 },
{ 45044, 10, -4 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 56194, 10, -4 },
{ 37988, 10, -4 },
{ 61042, 10, -4 },
{ 70827, 10, -4 },
{ 57935, 10, -4 },
{ 1403, 10, -3 },
{ 51722, 10, -4 },
{ 1403, 10, -3 },
{ 73934, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 83719, 10, -4 },
{ 34193, 10, -4 },
{ 36256, 10, -4 },
{ 5644, 10, -3 },
{ 39792, 10, -4 },
{ 50622, 10, -4 },
{ 57903, 10, -4 },
{ 3696, 10, -3 },
{ 23108, 10, -4 },
{ 3133, 10, -3 },
{ 69784, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 5111, 10, -3 },
{ 44188, 10, -4 },
{ 4401, 10, -3 },
{ 34078, 10, -4 },
{ 60836, 10, -4 },
{ 54904, 10, -4 },
{ 71033, 10, -4 },
{ 76965, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 67867, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 55771, 10, -4 },
{ 45961, 10, -4 },
{ 69181, 10, -4 },
{ 61189, 10, -4 },
{ 65648, 10, -4 },
{ 92892, 10, -4 }
},
y {
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 61872, 10, -4 },
{ 127491, 10, -4 },
{ 136996, 10, -4 },
{ 115924, 10, -4 },
{ 177079, 10, -4 },
{ 160131, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 142377, 10, -4 },
{ 10521, 10, -3 },
{ 72052, 10, -4 },
{ 172955, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 13081, 10, -3 },
{ 132872, 10, -4 },
{ 121305, 10, -4 },
{ 118257, 10, -4 },
{ 108257, 10, -4 },
{ 62917, 10, -4 },
{ 113257, 10, -4 },
{ 153945, 10, -4 },
{ 156007, 10, -4 },
{ 144439, 10, -4 },
{ 123257, 10, -4 },
{ 125429, 10, -4 },
{ 103257, 10, -4 },
{ 165512, 10, -4 },
{ 118257, 10, -4 },
{ 108257, 10, -4 },
{ 167574, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 1989, 10, -4 },
{ 137006, 10, -4 },
{ 131683, 10, -4 },
{ 134151, 10, -4 },
{ 113257, 10, -4 },
{ 146992, 10, -4 },
{ 99317, 10, -4 },
{ 160141, 10, -4 },
{ 154818, 10, -4 },
{ 14981, 10, -3 },
{ 155133, 10, -4 },
{ 129457, 10, -4 },
{ 97057, 10, -4 },
{ 164233, 10, -4 },
{ 121357, 10, -4 },
{ 105157, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 },
{ 178848, 10, -4 },
{ 171677, 10, -4 },
{ 122877, 10, -4 },
{ 178358, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
11,
11,
12,
13,
13,
15,
15,
18,
19,
20,
21,
26,
27,
27,
28,
28,
29,
35,
37,
38,
39
},
aid2 {
12,
23,
24,
23,
24,
29,
31,
2,
3,
22,
11,
14,
28,
31,
29,
35,
37,
39,
40,
17,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 788, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
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 "2021.05.07"
},
value binary '00000371E07BBC00000000000000000000000000000162C480003000
0000000000005801FC00001E00180800000C3CE19F063DD8F6C99600AA0337F77C0092802B3382
A01DD9A1B864988B78F2C099B19E60086F9E02DBC807FCFFF28E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]ami
no]-5-oxo-pentanoic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,
2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]ami
no]-5-oxopentanoic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triaz
ole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H
-indol-3-yl)ethyl]amino]-5-oxopentanoic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymet
hyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]ami
no]-5-oxopentanoic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triaz
ole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-azanyl-5-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxid
anylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic
acid;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-t
riazole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]ami
no]-5-keto-valeric
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-tr
iazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H19N3O5.C8H12N4O5/c17-11(15(21)22)5-6-14(20)19
-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1
-13)17-8/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24);2-5,8,13-15H,1H
2,(H2,9,16)/t11-,13+;3-,4-,5-,8-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NGWPFFNCLNFDFD-HCZWRECFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "577.21324021"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H31N7O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "577.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCC(C(=O)O)N.C1=NC(=N
N1C2C(C(C(O2)CO)O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N
.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=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 "2021.05.07"
},
value fval { 289, 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 "577.21324021"
}
},
count {
heavy-atom 41,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}