PC-Compounds ::= {
{
id {
id cid 461776
},
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,
73,
74,
75,
76,
77
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
33,
34,
34,
34,
36,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
19,
21,
63,
21,
23,
32,
35,
40,
77,
15,
19,
46,
16,
23,
55,
26,
35,
66,
32,
34,
70,
27,
71,
72,
14,
15,
41,
42,
17,
18,
43,
21,
44,
19,
20,
45,
47,
48,
49,
50,
51,
52,
22,
53,
54,
24,
25,
26,
29,
56,
30,
57,
58,
59,
28,
32,
60,
31,
61,
62,
33,
64,
33,
65,
36,
37,
67,
35,
68,
69,
38,
73,
39,
74,
40,
75,
40,
76
},
order {
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 8,
top 13,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 20,
bottom 19,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 28,
bottom 32,
below 60,
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,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 111972, 10, -4 },
{ 92573, 10, -4 },
{ 66592, 10, -4 },
{ 89282, 10, -4 },
{ 112803, 10, -4 },
{ 106603, 10, -4 },
{ 100403, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 120632, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 5655, 10, -3 },
{ 4655, 10, -3 },
{ 3155, 10, -3 },
{ 3155, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -7345, 10, -3 },
{ 4155, 10, -3 },
{ 3155, 10, -3 },
{ 1155, 10, -3 },
{ -1345, 10, -3 },
{ -3345, 10, -3 },
{ 5655, 10, -3 },
{ 6155, 10, -3 },
{ 4655, 10, -3 },
{ 4155, 10, -3 },
{ 7155, 10, -3 },
{ 5655, 10, -3 },
{ 4655, 10, -3 },
{ 4655, 10, -3 },
{ 4155, 10, -3 },
{ 5655, 10, -3 },
{ 2655, 10, -3 },
{ 6155, 10, -3 },
{ 6155, 10, -3 },
{ 1655, 10, -3 },
{ -2845, 10, -3 },
{ -3345, 10, -3 },
{ 7155, 10, -3 },
{ 7155, 10, -3 },
{ -4345, 10, -3 },
{ -1845, 10, -3 },
{ 7655, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -4845, 10, -3 },
{ -4845, 10, -3 },
{ -5845, 10, -3 },
{ -5845, 10, -3 },
{ -6345, 10, -3 },
{ 62376, 10, -4 },
{ 55473, 10, -4 },
{ 6465, 10, -3 },
{ 4965, 10, -3 },
{ 3845, 10, -3 },
{ 3535, 10, -3 },
{ 7155, 10, -3 },
{ 7775, 10, -3 },
{ 7155, 10, -3 },
{ 51181, 10, -4 },
{ 5345, 10, -3 },
{ 61919, 10, -4 },
{ 47627, 10, -4 },
{ 40724, 10, -4 },
{ 2845, 10, -3 },
{ 5845, 10, -3 },
{ 5845, 10, -3 },
{ 10724, 10, -4 },
{ 17627, 10, -4 },
{ -3465, 10, -3 },
{ -27624, 10, -4 },
{ -34527, 10, -4 },
{ 4345, 10, -3 },
{ 7465, 10, -3 },
{ 7465, 10, -3 },
{ 1465, 10, -3 },
{ 8275, 10, -3 },
{ 2376, 10, -4 },
{ -4527, 10, -4 },
{ -1655, 10, -3 },
{ -3035, 10, -3 },
{ -3965, 10, -3 },
{ -4535, 10, -3 },
{ -4535, 10, -3 },
{ -6155, 10, -3 },
{ -6155, 10, -3 },
{ -7655, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
22,
22,
24,
25,
27,
29,
30,
31,
31,
36,
37,
38,
39
},
aid2 {
8,
9,
24,
25,
29,
30,
12,
33,
33,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 854, 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 8
},
{
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 7
},
{
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 15
},
{
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
00000000000000014000001E00100800000D2CC19804320E82C00200880221D218000200002020
000888818E08880A663282913394700024D61198980798C8A08E20000000000000004000000000
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-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)
propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-
pentanoic acid"
},
{
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-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)
-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]a
mino]-4-methylpentanoic acid"
},
{
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-[[(2S)-2-[[2-[[2-[[(2S)-2-amin
o-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropan
oyl]amino]-4-methylpentanoic acid"
},
{
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-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)
propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpe
ntanoic acid"
},
{
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-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)p
ropanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl
-pentanoic acid"
},
{
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-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)
propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-
valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-
18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-1
9/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,3
9,40)/t21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "URLZCHNOLZSCCA-VABKMULXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -23, 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 "555.26929854"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H37N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "555.6"
},
{
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)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=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 "CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)
CNC(=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 { 2, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "555.26929854"
}
},
count {
heavy-atom 40,
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
}
}
}