PC-Compounds ::= {
{
id {
id cid 29971743
},
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
},
element {
s,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32
},
aid2 {
5,
6,
20,
24,
12,
14,
23,
27,
19,
23,
11,
48,
49,
16,
19,
52,
11,
13,
15,
33,
12,
34,
35,
36,
21,
37,
38,
18,
19,
39,
40,
41,
42,
17,
23,
43,
20,
44,
45,
22,
46,
47,
50,
51,
53,
54,
55,
25,
26,
56,
57,
58,
28,
59,
29,
60,
30,
31,
61,
32,
62,
32,
63,
64,
65,
66,
67,
68,
69,
70
},
order {
double,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 18,
bottom 19,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 17,
bottom 23,
below 43,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 66592, 10, -4 },
{ 68671, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 3732, 10, -3 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 5135, 10, -3 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 57932, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 35, 10, -1 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, -1 },
{ 4366, 10, -3 },
{ 2634, 10, -3 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ -45, 10, -1 },
{ -69, 10, -2 },
{ -181, 10, -2 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -162, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 119, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 19, 10, -2 },
{ -15369, 10, -4 },
{ -69, 10, -2 },
{ -4631, 10, -4 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ 381, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ -512, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
16,
22,
22,
25,
26,
28,
29
},
aid2 {
15,
8,
2,
9,
25,
26,
28,
29,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 671, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 15
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B38004000000000000000000000000000000000003000
00000000000000010000001E04100000000D3CE5D806B20882C0040A880221D218724200002000
10088881C800880A2032A0913487200024D60198880798C8A08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "isopropyl
(2S)-2-[[(2S)-2-[(2S,3R)-2-amino-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-
4-methylsulfonyl-butanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[(2S,3R)-2-amino-3-methylpentoxy]-1-oxo-3-
phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3R)-2-amino-3-methylpentoxy]
-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3R)-2-amino-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-
methylsulfonylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3R)-2-azanyl-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]
-4-methylsulfonyl-butanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[(2S,3R)-2-amino-3-methyl-pentoxy]-3-pheny
l-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H38N2O6S/c1-6-17(4)19(24)15-30-21(14-18-10-8-7
-9-11-18)22(26)25-20(12-13-32(5,28)29)23(27)31-16(2)3/h7-11,16-17,19-21H,6,12-
15,24H2,1-5H3,(H,25,26)/t17-,19-,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MQEDDQFPLNXNGS-PBASOCQRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "470.24505811"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H38N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 133, 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 "470.24505811"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}