PC-Compounds ::= {
{
id {
id cid 9853737
},
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112
},
element {
s,
s,
o,
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,
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,
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,
6,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40,
41,
41,
42,
42,
42,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52
},
aid2 {
7,
8,
31,
36,
27,
85,
18,
23,
26,
32,
42,
32,
53,
112,
53,
16,
21,
60,
26,
28,
76,
22,
79,
80,
39,
43,
48,
45,
110,
111,
17,
18,
54,
19,
20,
55,
56,
57,
24,
58,
59,
61,
62,
63,
22,
64,
65,
27,
66,
25,
26,
67,
68,
69,
70,
30,
71,
72,
73,
74,
29,
32,
75,
31,
77,
78,
33,
34,
81,
82,
40,
83,
41,
84,
37,
38,
43,
86,
87,
88,
39,
46,
45,
89,
90,
47,
44,
91,
44,
92,
49,
50,
93,
94,
96,
53,
95,
51,
97,
52,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
52,
108,
109
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 11,
top 17,
bottom 18,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 20,
bottom 19,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 13,
top 27,
bottom 21,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 25,
bottom 26,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 12,
top 29,
bottom 32,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 15,
top 38,
bottom 53,
below 95,
parity any,
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112
},
conformers {
{
x {
{ 1403, 10, -3 },
{ 83312, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 1903, 10, -3 },
{ 903, 10, -3 },
{ 72345, 10, -4 },
{ 55882, 10, -4 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 83312, 10, -4 },
{ 46562, 10, -4 },
{ 66132, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 74651, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 46562, 10, -4 },
{ 5369, 10, -4 },
{ 371, 10, -2 },
{ 49668, 10, -4 },
{ 371, 10, -2 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 52398, 10, -4 },
{ 1403, 10, -3 },
{ 59454, 10, -4 },
{ 28439, 10, -4 },
{ 28439, 10, -4 },
{ 49668, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 19779, 10, -4 },
{ 19779, 10, -4 },
{ 6256, 10, -3 },
{ 5404, 10, -3 },
{ 43301, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 63437, 10, -4 },
{ 59451, 10, -4 },
{ 57331, 10, -4 },
{ 3691, 10, -3 },
{ 34641, 10, -4 },
{ 4311, 10, -3 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 80021, 10, -4 },
{ 2269, 10, -3 },
{ 51131, 10, -4 },
{ 57331, 10, -4 },
{ 63531, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 72531, 10, -4 },
{ 68546, 10, -4 },
{ 3672, 10, -3 },
{ 3672, 10, -3 },
{ 16584, 10, -4 },
{ 20569, 10, -4 },
{ 88681, 10, -4 },
{ 83312, 10, -4 },
{ 28796, 10, -4 },
{ 2481, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 83312, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 49463, 10, -4 },
{ 4353, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 43301, 10, -4 },
{ 58598, 10, -4 },
{ 6552, 10, -3 },
{ 1403, 10, -3 },
{ 28439, 10, -4 },
{ 28439, 10, -4 },
{ 43775, 10, -4 },
{ 51594, 10, -4 },
{ 55562, 10, -4 },
{ 54871, 10, -4 },
{ 48671, 10, -4 },
{ 42471, 10, -4 },
{ 54231, 10, -4 },
{ 627, 10, -2 },
{ 60431, 10, -4 },
{ 1441, 10, -3 },
{ 1441, 10, -3 },
{ 72199, 10, -4 },
{ 64206, 10, -4 },
{ 74271, 10, -4 }
},
y {
{ 862, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 562, 10, -2 },
{ 812, 10, -2 },
{ 662, 10, -2 },
{ 9486, 10, -3 },
{ 7754, 10, -3 },
{ 177019, 10, -4 },
{ 1824, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 13779, 10, -3 },
{ 158009, 10, -4 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 412, 10, -2 },
{ 112, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 262, 10, -2 },
{ 812, 10, -2 },
{ 712, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 153884, 10, -4 },
{ 912, 10, -2 },
{ 150837, 10, -4 },
{ 16339, 10, -3 },
{ 140837, 10, -4 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 862, 10, -2 },
{ 145837, 10, -4 },
{ 62, 10, -2 },
{ 165452, 10, -4 },
{ 155837, 10, -4 },
{ 135837, 10, -4 },
{ 128284, 10, -4 },
{ 962, 10, -2 },
{ 812, 10, -2 },
{ 150837, 10, -4 },
{ 140837, 10, -4 },
{ 174957, 10, -4 },
{ 331, 10, -2 },
{ 293, 10, -2 },
{ 4595, 10, -3 },
{ 4595, 10, -3 },
{ 20123, 10, -4 },
{ 27026, 10, -4 },
{ 474, 10, -2 },
{ 26569, 10, -4 },
{ 181, 10, -2 },
{ 15831, 10, -4 },
{ 3145, 10, -3 },
{ 3145, 10, -3 },
{ 443, 10, -2 },
{ 35, 10, -1 },
{ 112, 10, -2 },
{ 5, 10, -1 },
{ 112, 10, -2 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 631, 10, -2 },
{ 531, 10, -2 },
{ 72277, 10, -4 },
{ 65374, 10, -4 },
{ 393, 10, -2 },
{ 3, 10, 0 },
{ 80123, 10, -4 },
{ 87026, 10, -4 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 624, 10, -2 },
{ 96569, 10, -4 },
{ 943, 10, -2 },
{ 85831, 10, -4 },
{ 169586, 10, -4 },
{ 164263, 10, -4 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 893, 10, -2 },
{ 145837, 10, -4 },
{ 16673, 10, -3 },
{ 0, 10, 0 },
{ 162037, 10, -4 },
{ 129637, 10, -4 },
{ 126358, 10, -4 },
{ 122391, 10, -4 },
{ 130211, 10, -4 },
{ 962, 10, -2 },
{ 1024, 10, -2 },
{ 962, 10, -2 },
{ 75831, 10, -4 },
{ 781, 10, -2 },
{ 86569, 10, -4 },
{ 153937, 10, -4 },
{ 137737, 10, -4 },
{ 159287, 10, -4 },
{ 152115, 10, -4 },
{ 182912, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
17,
22,
23,
28,
30,
30,
33,
34,
35,
35,
37,
37,
39,
40,
41,
45,
46,
47,
51
},
aid2 {
39,
43,
11,
20,
13,
3,
12,
33,
34,
40,
41,
37,
43,
39,
46,
47,
44,
44,
15,
51,
52,
52
}
}
}
}
}
},
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 { 104, 10, 1 }
},
{
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 12
},
{
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 22
},
{
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 '00000371F07FBC006000000000000000000000000001600000003060
0000000000005801F400001E04100800000D3CE5DE06BEC8F3CC160EA80335F75C72C280203102
3008D8A1F864980A60F2E091B597600864D601D8C80798D9F28E80000000000200000000000000
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 "2-amino-3-(1-methylindol-3-yl)propanoic acid;isopropyl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-p
entoxy]-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 "2021.05.07"
},
value sval "(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl
]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic
acid propan-2-yl ester;2-amino-3-(1-methyl-3-indolyl)propanoic acid"
},
{
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 "2-amino-3-(1-methylindol-3-yl)propanoic acid;propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-
3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulf
onylbutanoate"
},
{
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 "2-amino-3-(1-methylindol-3-yl)propanoic acid;propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpen
toxy]-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 "2021.05.07"
},
value sval "2-azanyl-3-(1-methylindol-3-yl)propanoic acid;propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-
pentoxy]-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 "2021.05.07"
},
value sval "(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propy
l]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid
isopropyl ester;2-amino-3-(1-methylindol-3-yl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H45N3O6S2.C12H14N2O2/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;1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h7-11,18-19,21-24,28,36H,6,12-1
7,27H2,1-5H3,(H,29,30);2-5,7,10H,6,13H2,1H3,(H,15,16)/t19-,21+,22-,23+,24-;/m0
./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZHFHKYOXDOSXCE-KNQGDQDDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "777.38050620"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H59N5O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "778.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.CN1C=C(C2=CC=CC=C21)CC(C(=O)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 "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.CN1C=C(C2=CC=CC=C21)CC(C(=O)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 { 214, 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 "777.38050620"
}
},
count {
heavy-atom 53,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}