PC-Compounds ::= {
{
id {
id cid 5462471
},
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,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
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,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36
},
aid2 {
14,
16,
22,
23,
32,
71,
37,
72,
12,
16,
18,
14,
26,
50,
17,
22,
51,
19,
23,
52,
20,
62,
63,
13,
14,
38,
15,
39,
40,
24,
25,
17,
41,
42,
43,
44,
45,
22,
28,
46,
21,
23,
47,
27,
48,
49,
29,
53,
30,
54,
32,
55,
56,
33,
34,
57,
58,
59,
31,
60,
31,
61,
64,
65,
66,
35,
67,
36,
68,
37,
69,
37,
70
},
order {
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 13,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 22,
bottom 28,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 11,
top 21,
bottom 23,
below 47,
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,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 66592, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 89282, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 120632, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 5655, 10, -3 },
{ 3155, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ 4655, 10, -3 },
{ -7345, 10, -3 },
{ 3155, 10, -3 },
{ 4155, 10, -3 },
{ 1155, 10, -3 },
{ -1345, 10, -3 },
{ -3345, 10, -3 },
{ 4155, 10, -3 },
{ 4655, 10, -3 },
{ 4655, 10, -3 },
{ 5655, 10, -3 },
{ 2655, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ -345, 10, -3 },
{ -2845, 10, -3 },
{ -3345, 10, -3 },
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ 6155, 10, -3 },
{ 6155, 10, -3 },
{ 4655, 10, -3 },
{ -4345, 10, -3 },
{ 155, 10, -3 },
{ 7155, 10, -3 },
{ 7155, 10, -3 },
{ 7655, 10, -3 },
{ 4155, 10, -3 },
{ -4845, 10, -3 },
{ -4845, 10, -3 },
{ -5845, 10, -3 },
{ -5845, 10, -3 },
{ -6345, 10, -3 },
{ 3845, 10, -3 },
{ 47627, 10, -4 },
{ 40724, 10, -4 },
{ 10724, 10, -4 },
{ 17627, 10, -4 },
{ 21181, 10, -4 },
{ 2345, 10, -3 },
{ 31919, 10, -4 },
{ -655, 10, -3 },
{ -3465, 10, -3 },
{ -27624, 10, -4 },
{ -34527, 10, -4 },
{ 3535, 10, -3 },
{ 1465, 10, -3 },
{ -1655, 10, -3 },
{ 5845, 10, -3 },
{ 5845, 10, -3 },
{ 513, 10, -2 },
{ 513, 10, -2 },
{ 6919, 10, -4 },
{ 465, 10, -3 },
{ -3819, 10, -4 },
{ 7465, 10, -3 },
{ 7465, 10, -3 },
{ -3035, 10, -3 },
{ -3965, 10, -3 },
{ 8275, 10, -3 },
{ 368, 10, -2 },
{ 368, 10, -2 },
{ -4535, 10, -3 },
{ -4535, 10, -3 },
{ -6155, 10, -3 },
{ -6155, 10, -3 },
{ 4345, 10, -3 },
{ -7655, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
19,
20,
24,
25,
27,
27,
29,
30,
33,
34,
35,
36
},
aid2 {
7,
24,
25,
10,
11,
29,
30,
33,
34,
31,
31,
35,
36,
37,
37
}
}
}
}
}
},
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 { 752, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 13
},
{
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 '00000371F07BB8000000000000000000000000000000000000003060
00000000000000014000001E00100800000C2CE19806320683C002008802215210000200002020
000888818E08880A763282913394700024D61198980798C8A08E20000000000000004000000000
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 "(2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-1-benzyl-2-(2-hydroxyeth
ylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3
-(4-hydroxyphenyl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-
1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-
(4-hydroxyphenyl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl
]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-
1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-
(4-hydroxyphenyl)propanamide"
},
{
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 "(2S)-2-azanyl-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)
-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-2-oxidanylidene-ethyl]ami
no]-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide"
},
{
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 "(2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-1-benzyl-2-(2-hydroxyeth
ylamino)-2-keto-ethyl]-methyl-amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl
]-3-(4-hydroxyphenyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)
11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,1
7,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HPZJMUBDEAMBFI-WTNAPCKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "513.25873385"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H35N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "513.6"
},
{
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)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC
=C(C=C2)O)N"
},
{
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)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O
)[C@H](CC2=CC=C(C=C2)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 "2021.10.14"
},
value fval { 174, 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 "513.25873385"
}
},
count {
heavy-atom 37,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}