PC-Compounds ::= {
{
id {
id cid 71472028
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
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,
14,
15,
15,
17,
17,
19,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
30,
30,
31,
32,
32,
33,
33
},
aid2 {
16,
18,
23,
60,
29,
61,
29,
34,
62,
11,
16,
41,
18,
19,
43,
20,
22,
46,
12,
47,
48,
14,
18,
35,
13,
16,
36,
15,
37,
38,
21,
39,
40,
17,
22,
20,
24,
23,
29,
42,
25,
26,
27,
44,
28,
45,
30,
49,
31,
50,
32,
51,
33,
52,
53,
54,
55,
31,
56,
57,
34,
58,
34,
59
},
order {
double,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 14,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 13,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 23,
bottom 29,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 19,
bottom 28,
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
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 88564, 10, -4 },
{ 118385, 10, -4 },
{ 114813, 10, -4 },
{ 98349, 10, -4 },
{ 81421, 10, -4 },
{ 72566, 10, -4 },
{ 92136, 10, -4 },
{ 46783, 10, -4 },
{ 66353, 10, -4 },
{ 75673, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 68994, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 3732, 10, -3 },
{ 85458, 10, -4 },
{ 101921, 10, -4 },
{ 3732, 10, -3 },
{ 72101, 10, -4 },
{ 52619, 10, -4 },
{ 1086, 10, -2 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 105493, 10, -4 },
{ 105028, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 68529, 10, -4 },
{ 84993, 10, -4 },
{ 78314, 10, -4 },
{ 69606, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 63525, 10, -4 },
{ 65169, 10, -4 },
{ 76707, 10, -4 },
{ 97781, 10, -4 },
{ 9021, 10, -3 },
{ 58819, 10, -4 },
{ 110526, 10, -4 },
{ 48709, 10, -4 },
{ 7242, 10, -3 },
{ 64427, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 59356, 10, -4 },
{ 86027, 10, -4 },
{ 996, 10, -2 },
{ 103567, 10, -4 },
{ 111386, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64388, 10, -4 },
{ 91059, 10, -4 },
{ 122525, 10, -4 },
{ 116739, 10, -4 },
{ 7728, 10, -3 }
},
y {
{ -185, 10, -3 },
{ 13842, 10, -4 },
{ -6425, 10, -4 },
{ 10523, 10, -4 },
{ 15904, 10, -4 },
{ 47739, 10, -4 },
{ -7231, 10, -4 },
{ -3106, 10, -4 },
{ -4646, 10, -3 },
{ -26241, 10, -4 },
{ 2275, 10, -4 },
{ -18798, 10, -4 },
{ -2086, 10, -3 },
{ 9718, 10, -4 },
{ -30365, 10, -4 },
{ -9293, 10, -4 },
{ -33413, 10, -4 },
{ 4337, 10, -4 },
{ -1044, 10, -4 },
{ -43413, 10, -4 },
{ 19223, 10, -4 },
{ -38413, 10, -4 },
{ -8487, 10, -4 },
{ -28413, 10, -4 },
{ -48413, 10, -4 },
{ 26666, 10, -4 },
{ 21285, 10, -4 },
{ -17992, 10, -4 },
{ 8461, 10, -4 },
{ -33413, 10, -4 },
{ -43413, 10, -4 },
{ 36171, 10, -4 },
{ 3079, 10, -3 },
{ 38233, 10, -4 },
{ 996, 10, -4 },
{ -24691, 10, -4 },
{ -14664, 10, -4 },
{ -19987, 10, -4 },
{ 12638, 10, -4 },
{ 4839, 10, -4 },
{ -11845, 10, -4 },
{ 3571, 10, -4 },
{ -8999, 10, -4 },
{ -38413, 10, -4 },
{ -2594, 10, -4 },
{ -52353, 10, -4 },
{ -24962, 10, -4 },
{ -32134, 10, -4 },
{ -22213, 10, -4 },
{ -54613, 10, -4 },
{ 25387, 10, -4 },
{ 1667, 10, -3 },
{ -16066, 10, -4 },
{ -23885, 10, -4 },
{ -19918, 10, -4 },
{ -30313, 10, -4 },
{ -46513, 10, -4 },
{ 40786, 10, -4 },
{ 32069, 10, -4 },
{ -1104, 10, -3 },
{ 16417, 10, -4 },
{ 52353, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
12,
15,
15,
17,
17,
19,
20,
21,
21,
23,
24,
25,
26,
27,
30,
32,
33
},
aid2 {
20,
22,
7,
10,
17,
22,
20,
24,
8,
25,
26,
27,
3,
30,
31,
32,
33,
31,
34,
34
}
}
}
}
}
},
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 { 714, 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 7
},
{
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
0000000000005801F400001E00100800000C3CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76F6C291B394700865F611D8D80798C9E08EA0000000000200004000000000
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-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propano
yl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxop
ropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxybutanoic 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-[[(2S)-2-[[(2S)-2-am
ino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amin
o]-3-hydroxybutanoic 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-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propano
yl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic 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-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propan
oyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoic 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-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propano
yl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butyric 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/C24H28N4O6/c1-13(29)21(24(33)34)28-23(32)20(10-14
-6-8-16(30)9-7-14)27-22(31)18(25)11-15-12-26-19-5-3-2-4-17(15)19/h2-9,12-13,18
,20-21,26,29-30H,10-11,25H2,1H3,(H,27,31)(H,28,32)(H,33,34)/t13-,18+,20+,21+/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YTHWAWACWGWBLE-MNSWYVGCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.20088463"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.5"
},
{
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)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CNC3=CC=CC
=C32)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)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@
H](CC2=CNC3=CC=CC=C32)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 { 178, 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 "468.20088463"
}
},
count {
heavy-atom 34,
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 1,
tautomers -1
}
}
}