PC-Compounds ::= {
{
id {
id cid 71305077
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
o,
o,
o,
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
35,
35,
35,
37,
37,
37,
38,
38,
39,
39,
41,
42,
42,
43,
43,
44,
45,
45,
45
},
aid2 {
20,
24,
29,
34,
80,
33,
34,
36,
82,
36,
40,
41,
18,
24,
50,
20,
25,
59,
21,
29,
62,
28,
33,
69,
30,
41,
75,
40,
86,
87,
18,
19,
46,
47,
20,
48,
22,
23,
49,
24,
26,
51,
52,
53,
54,
55,
56,
57,
27,
34,
58,
36,
60,
61,
32,
63,
64,
29,
35,
65,
31,
33,
66,
37,
67,
68,
38,
39,
70,
71,
72,
40,
73,
74,
42,
76,
43,
77,
45,
44,
78,
44,
79,
81,
83,
84,
85
},
order {
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
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,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 11,
top 17,
bottom 20,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 13,
top 26,
bottom 24,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 27,
bottom 34,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 35,
bottom 29,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 15,
top 31,
bottom 33,
below 66,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 85991, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 94651, 10, -4 },
{ 97942, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 83913, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 85991, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 75252, 10, -4 },
{ 85991, 10, -4 }
},
y {
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 312, 10, -2 },
{ 281, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ -19, 10, -2 },
{ 81, 10, -2 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 231, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 19, 10, -2 },
{ -262, 10, -2 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -81, 10, -2 },
{ 4631, 10, -4 },
{ 131, 10, -2 },
{ 15369, 10, -4 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ -462, 10, -2 },
{ 531, 10, -2 },
{ -45369, 10, -4 },
{ -431, 10, -2 },
{ -34631, 10, -4 },
{ -531, 10, -2 },
{ -531, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
21,
25,
28,
30,
32,
32,
38,
39,
42,
43
},
aid2 {
11,
13,
12,
14,
15,
38,
39,
42,
43,
44,
44
}
}
}
}
}
},
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 { 109, 10, 1 }
},
{
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 10
},
{
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 8
},
{
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 '00000371F07BBC000000000000000000000000000000000000003000
00000000000000010000001E00100800000D28C19804320882C00200880221D218000200002000
000888818800880A603A809131946000269600988807BFCBA08E00000000000000000000000000
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 "(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl
]amino]propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]-
3-methyl-butyl]amino]-4-oxo-butanoic acid"
},
{
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 "(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-1,5-dioxopentyl
]amino]-1-oxopropyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-
methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid"
},
{
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 "(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-
amino-5-oxopentanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-
carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic
acid"
},
{
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 "(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]
amino]propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-meth
yl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid"
},
{
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 "(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanyliden
e-pentanoyl]amino]propanoyl]amino]-4-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-
1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxi
danylidene-butanoic acid"
},
{
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 "(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-keto-pentanoy
l]amino]propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]
-3-methyl-butyl]amino]-4-keto-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H42N6O10/c1-15(2)12-20(27(42)35-22(29(44)45)13
-18-8-6-5-7-9-18)34-28(43)21(14-24(38)39)33-25(40)16(3)31-26(41)19(32-17(4)36)
10-11-23(30)37/h5-9,15-16,19-22H,10-14H2,1-4H3,(H2,30,37)(H,31,41)(H,32,36)(H,
33,40)(H,34,43)(H,35,42)(H,38,39)(H,44,45)/t16-,19-,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 "IXLXMLODZBABBN-XSXWSVAESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "634.29624156"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H42N6O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "634.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)
C(C)NC(=O)C(CCC(=O)N)NC(=O)C"
},
{
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](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@
@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)N)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 "2021.05.07"
},
value fval { 263, 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 "634.29624156"
}
},
count {
heavy-atom 45,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}