PC-Compounds ::= {
{
id {
id cid 54185540
},
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
},
element {
s,
s,
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,
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,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
24,
67,
25,
32,
14,
16,
20,
26,
33,
26,
13,
17,
47,
20,
21,
54,
19,
59,
60,
11,
12,
15,
34,
13,
35,
36,
14,
37,
38,
39,
40,
41,
42,
43,
44,
45,
18,
20,
46,
19,
48,
49,
22,
50,
51,
24,
52,
23,
26,
53,
27,
28,
25,
55,
56,
57,
58,
61,
62,
29,
63,
30,
64,
31,
65,
31,
66,
68,
69,
70,
71,
72,
73,
74
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 18,
bottom 20,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 17,
bottom 24,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 23,
bottom 26,
below 53,
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
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 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 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 120632, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 129292, 10, -4 },
{ 123923, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 }
},
y {
{ -3, 10, 0 },
{ 35, 10, -1 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 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 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ -162, 10, -2 },
{ -212, 10, -2 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ -181, 10, -2 },
{ 119, 10, -2 },
{ 19, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ -23923, 10, -4 },
{ -30826, 10, -4 },
{ -131, 10, -2 },
{ -38, 10, -2 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -362, 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 {
10,
16,
19,
21,
22,
22,
27,
28,
29,
30
},
aid2 {
15,
18,
9,
8,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 536, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371F07B38006000000000000000000000000000000000003000
00000000000000010000001E04100000000D3CE5D806B20882C0040C880221D218020200002000
10088881C800880A6032A0913497200024D60198880798D8A28E00000000000000000000000000
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)-5-[(2-amino-3-sulfanyl-propyl)amino]-3-methyl-pentoxy]-3-phe
nyl-propanoyl]amino]-4-methylsulfanyl-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)-5-[(2-amino-3-mercaptopropyl)amino]-3-met
hylpentoxy]-1-oxo-3-phenylpropyl]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)-5-[(2-amino-3-sulfanylpropyl)amino]-3-methylpe
ntoxy]-3-phenylpropanoyl]amino]-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)-5-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-pheny
lpropanoyl]amino]-4-methylsulfanylbutanoate"
},
{
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)-5-[(2-azanyl-3-sulfanyl-propyl)amino]-3-methyl-pentoxy]-3-ph
enyl-propanoyl]amino]-4-methylsulfanyl-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)-5-[(2-amino-3-mercapto-propyl)amino]-3-me
thyl-pentoxy]-3-phenyl-propanoyl]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/C24H41N3O4S2/c1-18(9-12-26-16-20(25)17-32)10-13-3
1-22(15-19-7-5-4-6-8-19)23(28)27-21(11-14-33-3)24(29)30-2/h4-8,18,20-22,26,32H
,9-17,25H2,1-3H3,(H,27,28)/t18-,20?,21-,22?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PEVHJRQELAEDND-YOLZPYMBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "499.25384914"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H41N3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCNCC(CS)N)CCOC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC"
},
{
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](CCNCC(CS)N)CCOC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=
O)OC"
},
{
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 { 129, 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 "499.25384914"
}
},
count {
heavy-atom 33,
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
}
}
}