PC-Compounds ::= {
{
id {
id cid 5493563
},
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
},
element {
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
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,
15,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
40,
16,
17,
22,
24,
41,
75,
12,
17,
46,
16,
22,
53,
19,
24,
54,
14,
60,
61,
20,
64,
65,
13,
16,
42,
18,
43,
44,
15,
17,
45,
23,
47,
48,
27,
28,
22,
26,
49,
21,
24,
50,
25,
51,
52,
29,
30,
33,
34,
55,
56,
57,
31,
58,
32,
59,
36,
62,
37,
63,
35,
66,
35,
67,
38,
68,
39,
69,
70,
40,
71,
40,
72,
41,
73,
41,
74
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 13,
bottom 16,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 15,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 22,
bottom 26,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 11,
top 21,
bottom 24,
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,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 94651, 10, -4 },
{ 71962, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 83913, 10, -4 },
{ 101233, 10, -4 },
{ 115263, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 5405, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ -6595, 10, -3 },
{ 3905, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 4905, 10, -3 },
{ -2595, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ 3405, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 4905, 10, -3 },
{ 405, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ 905, 10, -3 },
{ 3905, 10, -3 },
{ -1095, 10, -3 },
{ -3595, 10, -3 },
{ 905, 10, -3 },
{ 5405, 10, -3 },
{ 5405, 10, -3 },
{ 4905, 10, -3 },
{ 3405, 10, -3 },
{ 6405, 10, -3 },
{ 6405, 10, -3 },
{ -4095, 10, -3 },
{ -4095, 10, -3 },
{ 6905, 10, -3 },
{ 5405, 10, -3 },
{ 3905, 10, -3 },
{ -5095, 10, -3 },
{ -5095, 10, -3 },
{ 4905, 10, -3 },
{ -5595, 10, -3 },
{ 3095, 10, -3 },
{ 40127, 10, -4 },
{ 33224, 10, -4 },
{ 4215, 10, -3 },
{ 4525, 10, -3 },
{ 293, 10, -2 },
{ 293, 10, -2 },
{ 95, 10, -3 },
{ -2715, 10, -3 },
{ -20124, 10, -4 },
{ -27027, 10, -4 },
{ 2215, 10, -3 },
{ -905, 10, -3 },
{ 14419, 10, -4 },
{ 1215, 10, -3 },
{ 3681, 10, -4 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 5215, 10, -3 },
{ 5215, 10, -3 },
{ 5215, 10, -3 },
{ 2785, 10, -3 },
{ -2285, 10, -3 },
{ -3215, 10, -3 },
{ 6715, 10, -3 },
{ 6715, 10, -3 },
{ -3785, 10, -3 },
{ -3785, 10, -3 },
{ 7525, 10, -3 },
{ 6025, 10, -3 },
{ 3595, 10, -3 },
{ -5405, 10, -3 },
{ -5405, 10, -3 },
{ -6905, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
18,
18,
19,
20,
23,
23,
25,
25,
27,
28,
29,
30,
31,
32,
33,
34,
36,
37,
38,
39
},
aid2 {
7,
10,
27,
28,
9,
11,
29,
30,
33,
34,
31,
32,
36,
37,
35,
35,
38,
39,
40,
40,
41,
41
}
}
}
}
}
},
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 { 869, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 12
},
{
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 '00000371F07BB9000000000000000000000000000000000000003060
C0000000000000015000001F00100800000C2CC1980C320682C002008802215210000200002020
000888818E088808663282913394700024D63188980798C8A08E20000000000000004000000000
000000000000000000'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-amino-N-[(1R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluoro
phenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-h
ydroxyphenyl)propanamide"
},
{
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-amino-N-[(2R)-1-[[(2S)-2-[[(2S)-2-amino-3-(4-fluoro
phenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]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 "2021.05.07"
},
value sval "(2S)-2-amino-N-[(2R)-1-[[(2S)-
2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]a
mino]-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 "2021.05.07"
},
value sval "(2S)-2-amino-N-[(2R)-1-[[(2S)-2-[[(2S)-2-amino-3-(4-fluoro
phenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-1-oxopropan-2-yl]-3-(4-hydrox
yphenyl)propanamide"
},
{
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-azanyl-N-[(2R)-1-[[(2S)-2-[[(2S)-2-azanyl-3-(4-fluo
rophenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-1-oxidanylidene-propan-2-y
l]-3-(4-hydroxyphenyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-amino-N-[(1R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluoro
phenyl)propanoyl]amino]-3-phenyl-propanoyl]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 "2021.05.07"
},
value sval "InChI=1S/C30H34FN5O5/c1-18(34-28(39)24(32)16-21-9-13-23(37
)14-10-21)27(38)36-30(41)26(17-19-5-3-2-4-6-19)35-29(40)25(33)15-20-7-11-22(31
)12-8-20/h2-14,18,24-26,37H,15-17,32-33H2,1H3,(H,34,39)(H,35,40)(H,36,38,41)/t
18-,24+,25+,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HESSKXOHGGYIFY-JTQLPTLWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "563.25439736"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H34FN5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "563.6"
},
{
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(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)F)N)NC(
=O)C(CC3=CC=C(C=C3)O)N"
},
{
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(=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(
C=C2)F)N)NC(=O)[C@H](CC3=CC=C(C=C3)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 "2021.05.07"
},
value fval { 177, 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 "563.25439736"
}
},
count {
heavy-atom 41,
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
}
}
}