PC-Compounds ::= {
{
id {
id cid 67675857
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
18,
19,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
36,
36,
37
},
aid2 {
15,
20,
60,
20,
22,
32,
63,
35,
64,
10,
21,
22,
11,
15,
44,
18,
19,
46,
13,
15,
38,
12,
20,
39,
14,
40,
41,
17,
42,
43,
16,
19,
18,
23,
25,
26,
24,
45,
47,
48,
49,
27,
28,
50,
29,
51,
30,
52,
31,
53,
32,
33,
29,
54,
55,
34,
56,
34,
57,
36,
35,
58,
59,
37,
37,
61,
62
},
order {
double,
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,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 15,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 12,
bottom 20,
below 39,
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
},
conformers {
{
x {
{ 79244, 10, -4 },
{ 76138, 10, -4 },
{ 63246, 10, -4 },
{ 8903, 10, -3 },
{ 105493, 10, -4 },
{ 11792, 10, -3 },
{ 85458, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 75673, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 68994, 10, -4 },
{ 46783, 10, -4 },
{ 72566, 10, -4 },
{ 3732, 10, -3 },
{ 72101, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 66353, 10, -4 },
{ 88564, 10, -4 },
{ 92136, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 101921, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 68529, 10, -4 },
{ 84993, 10, -4 },
{ 1086, 10, -2 },
{ 105028, 10, -4 },
{ 78314, 10, -4 },
{ 114813, 10, -4 },
{ 118385, 10, -4 },
{ 121491, 10, -4 },
{ 79813, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 63525, 10, -4 },
{ 65169, 10, -4 },
{ 5864, 10, -3 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 94458, 10, -4 },
{ 9049, 10, -3 },
{ 82671, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 59356, 10, -4 },
{ 86027, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64388, 10, -4 },
{ 91059, 10, -4 },
{ 100887, 10, -4 },
{ 8024, 10, -3 },
{ 80279, 10, -4 },
{ 122525, 10, -4 },
{ 127558, 10, -4 },
{ 109634, 10, -4 },
{ 123986, 10, -4 }
},
y {
{ -7614, 10, -4 },
{ -17119, 10, -4 },
{ -28686, 10, -4 },
{ -5551, 10, -4 },
{ -10932, 10, -4 },
{ 27089, 10, -4 },
{ 11397, 10, -4 },
{ -2233, 10, -4 },
{ -394, 10, -2 },
{ 9335, 10, -4 },
{ -11738, 10, -4 },
{ -138, 10, -2 },
{ 16778, 10, -4 },
{ -23305, 10, -4 },
{ -171, 10, -4 },
{ -26353, 10, -4 },
{ 26283, 10, -4 },
{ -36353, 10, -4 },
{ -31353, 10, -4 },
{ -19181, 10, -4 },
{ 20902, 10, -4 },
{ 3954, 10, -4 },
{ -21353, 10, -4 },
{ -41353, 10, -4 },
{ 33726, 10, -4 },
{ 28345, 10, -4 },
{ 6016, 10, -4 },
{ -26353, 10, -4 },
{ -36353, 10, -4 },
{ 43231, 10, -4 },
{ 3785, 10, -3 },
{ -1427, 10, -4 },
{ 15521, 10, -4 },
{ 45293, 10, -4 },
{ 17583, 10, -4 },
{ 635, 10, -4 },
{ 1014, 10, -3 },
{ 472, 10, -3 },
{ -7123, 10, -4 },
{ -7604, 10, -4 },
{ -12927, 10, -4 },
{ 19698, 10, -4 },
{ 11899, 10, -4 },
{ 2382, 10, -4 },
{ -31353, 10, -4 },
{ -45293, 10, -4 },
{ 18976, 10, -4 },
{ 26795, 10, -4 },
{ 22828, 10, -4 },
{ -15153, 10, -4 },
{ -47553, 10, -4 },
{ 32447, 10, -4 },
{ 2373, 10, -3 },
{ -23253, 10, -4 },
{ -39453, 10, -4 },
{ 47846, 10, -4 },
{ 39129, 10, -4 },
{ 20136, 10, -4 },
{ 51186, 10, -4 },
{ -21734, 10, -4 },
{ -398, 10, -3 },
{ 11419, 10, -4 },
{ -15547, 10, -4 },
{ 28367, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
14,
14,
16,
16,
17,
17,
18,
23,
24,
25,
26,
27,
27,
28,
30,
31,
32,
33,
35,
36
},
aid2 {
18,
19,
7,
8,
16,
19,
18,
23,
25,
26,
24,
28,
29,
30,
31,
32,
33,
29,
34,
34,
36,
35,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 803, 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 6
},
{
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 5
},
{
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 9
},
{
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 '00000371E07B38000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043ECEF3C99200A80335F75C008280203522
2008D9A1BE6CD80A66F6C295B394714866F611D8D987FAD9F28E81000100000A00000200020000
140000000000000000'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)-2-[[(2R)-2-[(2,5-dihydroxybenzoyl)-methyl-amino]-3-ph
enyl-propanoyl]amino]-3-(1H-indol-3-yl)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)-2-[[(2R)-2-[[(2,5-dihydroxyphenyl)-oxomethyl]-methyla
mino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)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)-2-[[(2R)-2-[(2,5-dihydroxybenzoyl)-meth
ylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)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)-2-[[(2R)-2-[(2,5-dihydroxybenzoyl)-methylamino]-3-phe
nylpropanoyl]amino]-3-(1H-indol-3-yl)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)-2-[[(2R)-2-[[2,5-bis(oxidanyl)phenyl]carbonyl-methyl-
amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)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)-2-[[(2R)-2-[gentisoyl(methyl)amino]-3-phenyl-propanoy
l]amino]-3-(1H-indol-3-yl)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/C28H27N3O6/c1-31(27(35)21-15-19(32)11-12-25(21)33
)24(13-17-7-3-2-4-8-17)26(34)30-23(28(36)37)14-18-16-29-22-10-6-5-9-20(18)22/h
2-12,15-16,23-24,29,32-33H,13-14H2,1H3,(H,30,34)(H,36,37)/t23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KACNGAKWLAPWBQ-BJKOFHAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.18998559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H27N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)C
4=C(C=CC(=C4)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN([C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O
)O)C(=O)C4=C(C=CC(=C4)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 "2021.05.07"
},
value fval { 143, 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 "501.18998559"
}
},
count {
heavy-atom 37,
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
}
}
}