PC-Compounds ::= {
{
id {
id cid 70693376
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
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,
15,
16,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
14,
18,
26,
35,
68,
10,
18,
40,
14,
19,
51,
13,
55,
56,
23,
24,
57,
26,
64,
65,
11,
14,
36,
12,
37,
38,
16,
17,
39,
15,
18,
41,
20,
42,
43,
44,
45,
46,
47,
48,
49,
21,
26,
50,
22,
24,
25,
52,
53,
23,
27,
28,
54,
31,
32,
29,
58,
30,
59,
30,
60,
61,
33,
62,
34,
63,
35,
66,
35,
67
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 15,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 21,
bottom 26,
below 50,
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
},
conformers {
{
x {
{ 88564, 10, -4 },
{ 56103, 10, -4 },
{ 118385, 10, -4 },
{ 144168, 10, -4 },
{ 72566, 10, -4 },
{ 92136, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 105493, 10, -4 },
{ 75673, 10, -4 },
{ 68994, 10, -4 },
{ 72101, 10, -4 },
{ 59674, 10, -4 },
{ 85458, 10, -4 },
{ 49889, 10, -4 },
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 62781, 10, -4 },
{ 101921, 10, -4 },
{ 46783, 10, -4 },
{ 105028, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 114813, 10, -4 },
{ 1086, 10, -2 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 121491, 10, -4 },
{ 11792, 10, -3 },
{ 131276, 10, -4 },
{ 127705, 10, -4 },
{ 134383, 10, -4 },
{ 69606, 10, -4 },
{ 63525, 10, -4 },
{ 65169, 10, -4 },
{ 74027, 10, -4 },
{ 76707, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 70037, 10, -4 },
{ 61282, 10, -4 },
{ 60808, 10, -4 },
{ 83164, 10, -4 },
{ 87953, 10, -4 },
{ 80607, 10, -4 },
{ 97781, 10, -4 },
{ 9021, 10, -3 },
{ 104822, 10, -4 },
{ 9889, 10, -3 },
{ 58819, 10, -4 },
{ 7242, 10, -3 },
{ 64427, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 119565, 10, -4 },
{ 113779, 10, -4 },
{ 109634, 10, -4 },
{ 99426, 10, -4 },
{ 135417, 10, -4 },
{ 129631, 10, -4 },
{ 146094, 10, -4 }
},
y {
{ 26686, 10, -4 },
{ 10994, 10, -4 },
{ 6419, 10, -4 },
{ 29554, 10, -4 },
{ 5613, 10, -4 },
{ 9737, 10, -4 },
{ -13397, 10, -4 },
{ -33616, 10, -4 },
{ -5149, 10, -4 },
{ 15118, 10, -4 },
{ 22561, 10, -4 },
{ 32066, 10, -4 },
{ -5954, 10, -4 },
{ 1718, 10, -3 },
{ -8016, 10, -4 },
{ 3951, 10, -3 },
{ 34129, 10, -4 },
{ 3551, 10, -4 },
{ 118, 10, -2 },
{ -17522, 10, -4 },
{ 21305, 10, -4 },
{ -20569, 10, -4 },
{ -30569, 10, -4 },
{ -25569, 10, -4 },
{ 23367, 10, -4 },
{ 4357, 10, -4 },
{ -15569, 10, -4 },
{ -35569, 10, -4 },
{ -20569, 10, -4 },
{ -30569, 10, -4 },
{ 15924, 10, -4 },
{ 32872, 10, -4 },
{ 17986, 10, -4 },
{ 34934, 10, -4 },
{ 27491, 10, -4 },
{ 1384, 10, -3 },
{ 25482, 10, -4 },
{ 17682, 10, -4 },
{ 3796, 10, -3 },
{ 998, 10, -4 },
{ -11848, 10, -4 },
{ -182, 10, -3 },
{ -7143, 10, -4 },
{ 4365, 10, -3 },
{ 44124, 10, -4 },
{ 35369, 10, -4 },
{ 28062, 10, -4 },
{ 35407, 10, -4 },
{ 40196, 10, -4 },
{ 16414, 10, -4 },
{ 3844, 10, -4 },
{ 27502, 10, -4 },
{ 22178, 10, -4 },
{ -25569, 10, -4 },
{ -12119, 10, -4 },
{ -1929, 10, -3 },
{ -3951, 10, -3 },
{ -9369, 10, -4 },
{ -41769, 10, -4 },
{ -17469, 10, -4 },
{ -33669, 10, -4 },
{ 10031, 10, -4 },
{ 37487, 10, -4 },
{ -9763, 10, -4 },
{ -6427, 10, -4 },
{ 13372, 10, -4 },
{ 40828, 10, -4 },
{ 35447, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
13,
19,
20,
20,
22,
22,
23,
25,
25,
27,
28,
29,
31,
32,
33,
34
},
aid2 {
23,
24,
5,
7,
6,
22,
24,
23,
27,
28,
31,
32,
29,
30,
30,
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 { 725, 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 5
},
{
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 6
},
{
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 11
},
{
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 '00000371F07BB8000000000000000000000000000001600000003060
0000000000005801F400001E00100800000D2CC19E043EC6F2C99200A803357754008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000
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)-N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-eth
yl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanamide"
},
{
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)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]
-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methylpentanamide"
},
{
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)-N-[(2S)-1-amino-3-(4-hydroxyphen
yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoy
l]amino]-4-methylpentanamide"
},
{
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)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]
-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide"
},
{
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)-N-[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-
propan-2-yl]-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pent
anamide"
},
{
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)-N-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-2-[
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33N5O4/c1-15(2)11-23(26(35)30-22(24(28)33)12-
16-7-9-18(32)10-8-16)31-25(34)20(27)13-17-14-29-21-6-4-3-5-19(17)21/h3-10,14-1
5,20,22-23,29,32H,11-13,27H2,1-2H3,(H2,28,33)(H,30,35)(H,31,34)/t20-,22-,23-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GGFDLHMXTGWZKG-PMVMPFDFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "479.25325455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.6"
},
{
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)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CNC3=CC
=CC=C32)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@
H](CC2=CNC3=CC=CC=C32)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 163, 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 "479.25325455"
}
},
count {
heavy-atom 35,
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
}
}
}