PC-Compounds ::= {
{
id {
id cid 5287986
},
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
},
element {
o,
o,
o,
n,
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,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
16,
18,
24,
61,
12,
16,
39,
10,
22,
40,
18,
19,
44,
11,
51,
52,
17,
22,
22,
57,
58,
11,
14,
31,
16,
32,
13,
18,
33,
15,
34,
35,
17,
36,
37,
20,
21,
38,
41,
42,
23,
24,
43,
45,
46,
47,
48,
49,
50,
25,
53,
54,
55,
56,
26,
27,
28,
59,
29,
60,
30,
62,
30,
63,
64
},
order {
double,
double,
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,
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,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 10,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 13,
bottom 18,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 23,
bottom 24,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 105304, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 83913, 10, -4 },
{ 94651, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 129292, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 225, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -325, 10, -2 },
{ 1675, 10, -3 },
{ 44, 10, -2 },
{ 156, 10, -2 },
{ 21423, 10, -4 },
{ 28326, 10, -4 },
{ 28326, 10, -4 },
{ 21423, 10, -4 },
{ 213, 10, -2 },
{ 13, 10, -2 },
{ 13, 10, -2 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ -13, 10, -2 },
{ -56, 10, -2 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 },
{ 27869, 10, -4 },
{ 194, 10, -2 },
{ 17131, 10, -4 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ 2249, 10, -4 },
{ 2249, 10, -4 },
{ 106, 10, -2 },
{ 13, 10, -2 },
{ -113, 10, -2 },
{ -356, 10, -2 },
{ -44, 10, -2 },
{ -194, 10, -2 },
{ -437, 10, -2 },
{ -356, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
19,
25,
25,
26,
27,
28,
29
},
aid2 {
31,
7,
4,
6,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 591, 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 5
},
{
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 10
},
{
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 '00000371F07BB0000000000000000000000000000000000000003040
00000000000000010000001E00100800000D28E19806330082C00200A802215234000200012000
000988818800888A703A80D93194600024960298880798C1A00E00000000000000000000000000
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 "(2S)-2-[[(2S)-2-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropy
rimidin-6-yl]acetyl]amino]-N-[(1S)-1-benzyl-2-hydroxy-ethyl]-4-methyl-pentanam
ide"
},
{
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-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropy
rimidin-6-yl]-1-oxoethyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methy
lpentanamide"
},
{
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 "(2S)-2-[[(2S)-2-amino-2-[(6R)-2-amino
-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]-N-[(2S)-1-hydrox
y-3-phenylpropan-2-yl]-4-methylpentanamide"
},
{
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 "(2S)-2-[[(2S)-2-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropy
rimidin-6-yl]acetyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpent
anamide"
},
{
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 "(2S)-2-[[(2S)-2-azanyl-2-[(6R)-2-azanyl-1,4,5,6-tetrahydro
pyrimidin-6-yl]ethanoyl]amino]-4-methyl-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-y
l]pentanamide"
},
{
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-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropy
rimidin-6-yl]acetyl]amino]-N-[(1S)-1-benzyl-2-hydroxy-ethyl]-4-methyl-valerami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H34N6O3/c1-13(2)10-17(26-20(30)18(22)16-8-9-24
-21(23)27-16)19(29)25-15(12-28)11-14-6-4-3-5-7-14/h3-7,13,15-18,28H,8-12,22H2,
1-2H3,(H,25,29)(H,26,30)(H3,23,24,27)/t15-,16+,17-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FTGCEXGWCNSDRW-MHORFTMASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "418.26923897"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H34N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C2CCN=C(N2)N)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)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)CO)NC(=O)[C@H]([C@H
]2CCN=C(N2)N)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 { 155, 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 "418.26923897"
}
},
count {
heavy-atom 30,
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
}
}
}