PC-Compounds ::= {
{
id {
id cid 6451153
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
5,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
6,
7,
26,
31,
25,
72,
14,
18,
23,
28,
32,
28,
12,
17,
44,
22,
23,
62,
19,
65,
66,
13,
14,
38,
15,
16,
39,
40,
41,
20,
42,
43,
45,
46,
47,
19,
48,
49,
21,
23,
50,
25,
51,
52,
53,
54,
27,
55,
56,
24,
28,
57,
26,
58,
59,
60,
61,
63,
64,
29,
30,
33,
67,
34,
68,
69,
70,
71,
36,
37,
73,
35,
74,
35,
75,
76,
77,
78,
79,
80,
81,
82
},
order {
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 12,
above 9,
top 13,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 16,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 21,
bottom 23,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 25,
bottom 17,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 24,
bottom 28,
below 57,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 71962, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 3732, 10, -3 },
{ 94651, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 5135, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 103312, 10, -4 },
{ 97942, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 97942, 10, -4 },
{ 57932, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 }
},
y {
{ 35, 10, -1 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 3, 10, 0 },
{ 4366, 10, -3 },
{ 2634, 10, -3 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 2, 10, 0 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ -181, 10, -2 },
{ -219, 10, -2 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ -38, 10, -2 },
{ -24631, 10, -4 },
{ -331, 10, -2 },
{ -35369, 10, -4 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -162, 10, -2 },
{ -69, 10, -2 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -4, 10, 0 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ 119, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ 5826, 10, -4 },
{ -1077, 10, -4 },
{ 19, 10, -2 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ -119, 10, -2 },
{ -212, 10, -2 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 112, 10, -2 },
{ 381, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -512, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
18,
19,
22,
27,
27,
29,
30,
33,
34
},
aid2 {
9,
16,
21,
11,
10,
29,
30,
33,
34,
35,
35
}
}
}
}
}
},
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 4
},
{
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 '00000371F07B38006000000000000000000000000000000000003000
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-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentox
y]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate"
},
{
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-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl]amin
o]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid
propan-2-yl ester"
},
{
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-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpr
opyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate"
},
{
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-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]
-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate"
},
{
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-[[2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pento
xy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate"
},
{
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-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propyl]ami
no]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl
ester"
},
{
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/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/h7-11,18
-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21+,22-,23+,24?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PGOKBMWPBDRDGN-SIPQYZPLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "559.27497851"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H45N3O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "559.8"
},
{
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"
},
{
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](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)
C)C(=O)OC(C)C)NC[C@H](CS)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 { 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 "559.27497851"
}
},
count {
heavy-atom 37,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}