PC-Compounds ::= {
{
id {
id cid 70269937
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
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,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
20,
27,
11,
13,
16,
21,
28,
21,
9,
41,
42,
16,
17,
47,
9,
10,
12,
29,
11,
30,
15,
33,
34,
31,
32,
35,
36,
37,
14,
16,
38,
18,
39,
40,
43,
44,
45,
19,
21,
46,
22,
23,
20,
48,
49,
50,
51,
24,
52,
25,
53,
26,
54,
26,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 11,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 14,
bottom 16,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 19,
bottom 21,
below 46,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 66592, 10, -4 },
{ 68671, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 }
},
y {
{ 35, 10, -1 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ -69, 10, -2 },
{ -181, 10, -2 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ -162, 10, -2 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ -15369, 10, -4 },
{ -69, 10, -2 },
{ -4631, 10, -4 },
{ 119, 10, -2 },
{ 19, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -512, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 29631, 10, -4 },
{ 381, 10, -2 },
{ 40369, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
13,
17,
18,
18,
22,
23,
24,
25
},
aid2 {
12,
6,
14,
7,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 458, 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 6
},
{
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 2
},
{
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 14
},
{
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 '00000371F07B38004000000000000000000000000000000000003000
00000000000000010000001E04100000000D3CE5D806B20882C00408880221D218020200002000
10088881C800880A2032A0913487200024D60198880798C8A08E00000000000000000000000000
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 "methyl
(2S)-2-[[2-[(3S)-2-amino-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methyl
sulfanyl-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-[[2-[(3S)-2-amino-3-methylpentoxy]-1-oxo-3-phenylpr
opyl]amino]-4-(methylthio)butanoic acid methyl ester"
},
{
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 "methyl
(2S)-2-[[2-[(3S)-2-amino-3-methylpentoxy]-3-phenylpropanoyl]ami
no]-4-methylsulfanylbutanoate"
},
{
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 "methyl
(2S)-2-[[2-[(3S)-2-amino-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsu
lfanylbutanoate"
},
{
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 "methyl
(2S)-2-[[2-[(3S)-2-azanyl-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methy
lsulfanyl-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-[[2-[(3S)-2-amino-3-methyl-pentoxy]-3-phenyl-propan
oyl]amino]-4-(methylthio)butyric acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H34N2O4S/c1-5-15(2)17(22)14-27-19(13-16-9-7-6-
8-10-16)20(24)23-18(11-12-28-4)21(25)26-3/h6-10,15,17-19H,5,11-14,22H2,1-4H3,(
H,23,24)/t15-,17?,18-,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VUIVVDZJFLQUQL-BARLLCKDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "410.22392874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H34N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.6"
},
{
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(CCSC)C(=O)OC)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(COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)OC)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 { 116, 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 "410.22392874"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}