PC-Compounds ::= {
{
id {
id cid 72429
},
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
},
element {
o,
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,
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,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
28,
29,
29,
29
},
aid2 {
17,
18,
26,
27,
11,
17,
39,
18,
21,
47,
14,
26,
48,
28,
30,
30,
65,
66,
30,
67,
68,
12,
18,
31,
13,
32,
33,
19,
20,
34,
15,
17,
35,
16,
36,
37,
22,
23,
38,
41,
42,
43,
44,
45,
46,
24,
27,
40,
51,
52,
53,
54,
55,
56,
25,
49,
50,
28,
57,
58,
29,
59,
60,
61,
62,
63,
64
},
order {
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 12,
bottom 18,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 15,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 24,
bottom 27,
below 40,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 57932, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 2866, 10, -3 },
{ 49272, 10, -4 },
{ 89282, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 80622, 10, -4 },
{ 40611, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 97942, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 115263, 10, -4 },
{ 120632, 10, -4 },
{ 97942, 10, -4 },
{ 92573, 10, -4 }
},
y {
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -156, 10, -2 },
{ 144, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ 344, 10, -2 },
{ -156, 10, -2 },
{ -256, 10, -2 },
{ -306, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ -406, 10, -2 },
{ -256, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -187, 10, -2 },
{ -31426, 10, -4 },
{ -24523, 10, -4 },
{ -244, 10, -2 },
{ 75, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -18, 10, -2 },
{ -137, 10, -2 },
{ -168, 10, -2 },
{ -406, 10, -2 },
{ -468, 10, -2 },
{ -406, 10, -2 },
{ -20231, 10, -4 },
{ -225, 10, -2 },
{ -30969, 10, -4 },
{ -218, 10, -2 },
{ 175, 10, -2 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ 4769, 10, -4 },
{ -37, 10, -2 },
{ -5969, 10, -4 },
{ 144, 10, -2 },
{ 206, 10, -2 },
{ 144, 10, -2 },
{ -1426, 10, -4 },
{ 5477, 10, -4 },
{ -218, 10, -2 },
{ 20226, 10, -4 },
{ 13323, 10, -4 },
{ 294, 10, -2 },
{ 356, 10, -2 },
{ 294, 10, -2 },
{ 406, 10, -2 },
{ 313, 10, -2 },
{ 406, 10, -2 },
{ 313, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up
},
aid1 {
11,
14,
21
},
aid2 {
5,
7,
6
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 602, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07BB8000000000000000000000000000000000000000000
00000000000000000000001E00100000000D28E18006030002C0000028000910B4000000010000
000000818800000040120080201400000016008000001801000C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-acetamido-N-[(1S)-1-[[(1S)-1-formyl-4-guanidino-but
yl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneami
no)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2
-yl]-4-methylpentanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneami
no)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-[bis(azanyl)methyliden
eamino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-y
l]-4-methyl-pentanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-acetamido-N-[(1S)-1-[[(1S)-1-formyl-4-guanidino-but
yl]carbamoyl]-3-methyl-butyl]-4-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10
-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,2
8)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GDBQQVLCIARPGH-ULQDDVLXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.29545371"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H38N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C
=O)NC(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 169, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.29545371"
}
},
count {
heavy-atom 30,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}