PC-Compounds ::= {
{
id {
id cid 69503487
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
27,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34
},
aid2 {
18,
19,
19,
26,
63,
26,
32,
64,
35,
65,
32,
16,
17,
41,
14,
45,
46,
21,
52,
53,
28,
59,
60,
13,
14,
36,
37,
15,
17,
19,
38,
16,
20,
22,
39,
21,
23,
40,
24,
43,
26,
42,
25,
44,
47,
48,
49,
25,
50,
51,
28,
29,
54,
55,
32,
56,
30,
31,
33,
57,
34,
58,
35,
61,
35,
62
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 9,
top 12,
bottom 19,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 21,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 10,
top 18,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 27,
bottom 32,
below 56,
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
},
conformers {
{
x {
{ 57935, 10, -4 },
{ 41472, 10, -4 },
{ 83719, 10, -4 },
{ 67255, 10, -4 },
{ 55813, 10, -4 },
{ 38492, 10, -4 },
{ 38492, 10, -4 },
{ 32152, 10, -4 },
{ 51722, 10, -4 },
{ 77506, 10, -4 },
{ 55813, 10, -4 },
{ 35259, 10, -4 },
{ 32152, 10, -4 },
{ 45044, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 61042, 10, -4 },
{ 4815, 10, -3 },
{ 1403, 10, -3 },
{ 70827, 10, -4 },
{ 1403, 10, -3 },
{ 54364, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 73934, 10, -4 },
{ 38492, 10, -4 },
{ 47153, 10, -4 },
{ 38492, 10, -4 },
{ 47153, 10, -4 },
{ 29832, 10, -4 },
{ 47153, 10, -4 },
{ 47153, 10, -4 },
{ 29832, 10, -4 },
{ 38492, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 43118, 10, -4 },
{ 44188, 10, -4 },
{ 54975, 10, -4 },
{ 34078, 10, -4 },
{ 68901, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 57789, 10, -4 },
{ 49796, 10, -4 },
{ 58978, 10, -4 },
{ 50223, 10, -4 },
{ 49749, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 83572, 10, -4 },
{ 75579, 10, -4 },
{ 36372, 10, -4 },
{ 32386, 10, -4 },
{ 52522, 10, -4 },
{ 52522, 10, -4 },
{ 24463, 10, -4 },
{ 61182, 10, -4 },
{ 55813, 10, -4 },
{ 52522, 10, -4 },
{ 24463, 10, -4 },
{ 85645, 10, -4 },
{ 55813, 10, -4 },
{ 33123, 10, -4 }
},
y {
{ 47382, 10, -4 },
{ 52763, 10, -4 },
{ 70517, 10, -4 },
{ 75898, 10, -4 },
{ 159497, 10, -4 },
{ 99497, 10, -4 },
{ 159497, 10, -4 },
{ 8153, 10, -4 },
{ 28372, 10, -4 },
{ 51506, 10, -4 },
{ 139497, 10, -4 },
{ 33752, 10, -4 },
{ 24247, 10, -4 },
{ 35815, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 162, 10, -2 },
{ 56887, 10, -4 },
{ 4532, 10, -3 },
{ 262, 10, -2 },
{ 5895, 10, -3 },
{ 62, 10, -2 },
{ 6433, 10, -3 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 68455, 10, -4 },
{ 139497, 10, -4 },
{ 144497, 10, -4 },
{ 129497, 10, -4 },
{ 124497, 10, -4 },
{ 124497, 10, -4 },
{ 154497, 10, -4 },
{ 114497, 10, -4 },
{ 114497, 10, -4 },
{ 109497, 10, -4 },
{ 39949, 10, -4 },
{ 34626, 10, -4 },
{ 29922, 10, -4 },
{ 162, 10, -2 },
{ 55609, 10, -4 },
{ 2259, 10, -4 },
{ 53056, 10, -4 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 2965, 10, -3 },
{ 22478, 10, -4 },
{ 68471, 10, -4 },
{ 68945, 10, -4 },
{ 6019, 10, -3 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 52785, 10, -4 },
{ 45613, 10, -4 },
{ 145323, 10, -4 },
{ 13842, 10, -3 },
{ 147597, 10, -4 },
{ 127597, 10, -4 },
{ 127597, 10, -4 },
{ 142597, 10, -4 },
{ 133297, 10, -4 },
{ 111397, 10, -4 },
{ 111397, 10, -4 },
{ 7641, 10, -3 },
{ 165697, 10, -4 },
{ 96397, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
13,
13,
14,
15,
15,
16,
18,
20,
21,
22,
24,
28,
29,
29,
30,
31,
33,
34
},
aid2 {
16,
17,
15,
17,
9,
16,
20,
22,
1,
24,
10,
25,
25,
11,
30,
31,
33,
34,
35,
35
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 593, 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 10
},
{
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 7
},
{
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 10
},
{
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 '00000371E07BB8000000000000000000000000000001600000003060
0000000000005801F400001E00100800000C3CE19E063ECEF2C99600A80334F74C008280203122
2008D9A1BE6C980A26F6C2919387700865F011C8D80798D9F28EA0000000000200004000000000
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 "(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl
]oxy-butanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid"
},
{
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 "(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopro
poxy]butanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid"
},
{
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 "(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1<
I>H-indol-3-yl)propanoyl]oxybutanoic
acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid"
},
{
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 "(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl
]oxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid"
},
{
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 "(2S,3R)-2-azanyl-3-[(2S)-2-azanyl-3-(1H-indol-3-yl)propano
yl]oxy-butanoic acid;(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid"
},
{
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 "(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl
]oxy-butyric acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H19N3O4.C9H11NO3/c1-8(13(17)14(19)20)22-15(21)
11(16)6-9-7-18-12-5-3-2-4-10(9)12;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2-5,7-8,11,
13,18H,6,16-17H2,1H3,(H,19,20);1-4,8,11H,5,10H2,(H,12,13)/t8-,11+,13+;8-/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZIXIKJJJEJVFPK-MLPXQETMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.21144931"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(C(=O)O)N)OC(=O)C(CC1=CNC2=CC=CC=C21)N.C1=CC(=CC=C1CC(
C(=O)O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H](C(=O)O)N)OC(=O)[C@H](CC1=CNC2=CC=CC=C21)N.C1
=CC(=CC=C1C[C@@H](C(=O)O)N)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 215, 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 "486.21144931"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}