PC-Compounds ::= {
{
id {
id cid 16760531
},
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,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
element {
cl,
cl,
s,
s,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
7,
7,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
85,
86,
8,
9,
28,
33,
26,
71,
16,
20,
24,
30,
34,
30,
14,
19,
46,
24,
25,
64,
21,
67,
68,
15,
16,
40,
17,
18,
41,
42,
43,
22,
44,
45,
47,
48,
49,
21,
50,
51,
23,
24,
52,
26,
53,
54,
55,
56,
29,
57,
58,
27,
30,
59,
62,
63,
28,
60,
61,
65,
66,
31,
32,
35,
69,
36,
70,
72,
73,
74,
38,
39,
75,
37,
76,
37,
77,
78,
79,
80,
81,
82,
83,
84
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 15,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 17,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 23,
bottom 24,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 13,
top 26,
bottom 19,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 27,
bottom 30,
below 59,
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,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
{
x {
{ 6934, 10, -3 },
{ 0, 10, 0 },
{ 4403, 10, -3 },
{ 113312, 10, -4 },
{ 6135, 10, -3 },
{ 4403, 10, -3 },
{ 7001, 10, -3 },
{ 4903, 10, -3 },
{ 3903, 10, -3 },
{ 78671, 10, -4 },
{ 87331, 10, -4 },
{ 6135, 10, -3 },
{ 113312, 10, -4 },
{ 78671, 10, -4 },
{ 78671, 10, -4 },
{ 7001, 10, -3 },
{ 87331, 10, -4 },
{ 7001, 10, -3 },
{ 95991, 10, -4 },
{ 5269, 10, -3 },
{ 104651, 10, -4 },
{ 87331, 10, -4 },
{ 4403, 10, -3 },
{ 5269, 10, -3 },
{ 6135, 10, -3 },
{ 104651, 10, -4 },
{ 5269, 10, -3 },
{ 5269, 10, -3 },
{ 4403, 10, -3 },
{ 7001, 10, -3 },
{ 35369, 10, -4 },
{ 5269, 10, -3 },
{ 35369, 10, -4 },
{ 78671, 10, -4 },
{ 35369, 10, -4 },
{ 5269, 10, -3 },
{ 4403, 10, -3 },
{ 78671, 10, -4 },
{ 87331, 10, -4 },
{ 78671, 10, -4 },
{ 73301, 10, -4 },
{ 73996, 10, -4 },
{ 66025, 10, -4 },
{ 93437, 10, -4 },
{ 89451, 10, -4 },
{ 87331, 10, -4 },
{ 6691, 10, -3 },
{ 64641, 10, -4 },
{ 7311, 10, -3 },
{ 92006, 10, -4 },
{ 99976, 10, -4 },
{ 58059, 10, -4 },
{ 110021, 10, -4 },
{ 81131, 10, -4 },
{ 87331, 10, -4 },
{ 93531, 10, -4 },
{ 41909, 10, -4 },
{ 37924, 10, -4 },
{ 55981, 10, -4 },
{ 46584, 10, -4 },
{ 50569, 10, -4 },
{ 102531, 10, -4 },
{ 98546, 10, -4 },
{ 6672, 10, -3 },
{ 58796, 10, -4 },
{ 5481, 10, -3 },
{ 118681, 10, -4 },
{ 113312, 10, -4 },
{ 3, 10, 0 },
{ 58059, 10, -4 },
{ 113312, 10, -4 },
{ 38469, 10, -4 },
{ 3, 10, 0 },
{ 32269, 10, -4 },
{ 73301, 10, -4 },
{ 3, 10, 0 },
{ 58059, 10, -4 },
{ 4403, 10, -3 },
{ 84871, 10, -4 },
{ 78671, 10, -4 },
{ 72471, 10, -4 },
{ 84231, 10, -4 },
{ 927, 10, -2 },
{ 90431, 10, -4 },
{ 7934, 10, -3 },
{ 1, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 612, 10, -2 },
{ 1112, 10, -2 },
{ 812, 10, -2 },
{ 612, 10, -2 },
{ 812, 10, -2 },
{ 1062, 10, -2 },
{ 11986, 10, -3 },
{ 10254, 10, -3 },
{ 912, 10, -2 },
{ 662, 10, -2 },
{ 812, 10, -2 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 612, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 362, 10, -2 },
{ 612, 10, -2 },
{ 762, 10, -2 },
{ 912, 10, -2 },
{ 762, 10, -2 },
{ 962, 10, -2 },
{ 1062, 10, -2 },
{ 512, 10, -2 },
{ 962, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 1162, 10, -2 },
{ 1112, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 312, 10, -2 },
{ 1212, 10, -2 },
{ 1062, 10, -2 },
{ 674, 10, -2 },
{ 543, 10, -2 },
{ 7095, 10, -3 },
{ 7095, 10, -3 },
{ 45123, 10, -4 },
{ 52026, 10, -4 },
{ 724, 10, -2 },
{ 51569, 10, -4 },
{ 431, 10, -2 },
{ 40831, 10, -4 },
{ 5645, 10, -3 },
{ 5645, 10, -3 },
{ 693, 10, -2 },
{ 693, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 67026, 10, -4 },
{ 60123, 10, -4 },
{ 881, 10, -2 },
{ 97277, 10, -4 },
{ 90374, 10, -4 },
{ 82026, 10, -4 },
{ 75123, 10, -4 },
{ 781, 10, -2 },
{ 105123, 10, -4 },
{ 112026, 10, -4 },
{ 643, 10, -2 },
{ 55, 10, -1 },
{ 493, 10, -2 },
{ 493, 10, -2 },
{ 874, 10, -2 },
{ 121569, 10, -4 },
{ 1193, 10, -2 },
{ 110831, 10, -4 },
{ 1143, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 25, 10, -1 },
{ 1212, 10, -2 },
{ 1274, 10, -2 },
{ 1212, 10, -2 },
{ 100831, 10, -4 },
{ 1031, 10, -2 },
{ 111569, 10, -4 },
{ 0, 10, 0 },
{ 612, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
20,
21,
25,
29,
29,
31,
32,
35,
36
},
aid2 {
11,
18,
5,
13,
12,
31,
32,
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 { 769, 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 9
},
{
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 19
},
{
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 '00000371F07B38006600000000000000000000000000000000003000
00000000000000010000001E04100000000D3CE5D806B20882C0040E880221D218724200002000
10088881C800880A6032A0913497200024D60198880798C8A08E00000000000000000000000000
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 "isopropyl
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-p
entoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate;dihydrochloride"
},
{
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-[(2S,3R)-2-[[(2R)-2-amino-3-mercaptopropyl
]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic
acid propan-2-yl ester;dihydrochloride"
},
{
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 "propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-
3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulf
onylbutanoate;dihydrochloride"
},
{
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 "propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpen
toxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate;dihydrochloride"
},
{
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 "propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-
pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate;dihydrochloride"
},
{
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-[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-propy
l]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid
isopropyl ester;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H45N3O6S2.2ClH/c1-6-19(4)23(28-15-21(27)17-36)
16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3;;/h
7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30);2*1H/t19-,21-,22+,23-,24+
;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ICKVQWDEDGGWBC-DLEGUINGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "631.2283340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H47Cl2N3O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "632.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)
NCC(CS)N.Cl.Cl"
},
{
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@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=
O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N.Cl.Cl"
},
{
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 { 146, 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 "631.2283340"
}
},
count {
heavy-atom 39,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}