PC-Compounds ::= {
{
id {
id cid 71305078
},
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,
88,
89,
90,
91,
92,
93
},
element {
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
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,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
38,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
22,
23,
26,
30,
37,
90,
37,
38,
39,
15,
30,
55,
17,
26,
56,
21,
22,
57,
23,
32,
74,
27,
38,
82,
39,
91,
92,
16,
22,
46,
18,
47,
48,
19,
23,
49,
24,
25,
50,
20,
51,
52,
28,
29,
53,
26,
33,
54,
58,
59,
60,
61,
62,
63,
30,
31,
64,
65,
66,
67,
68,
69,
70,
35,
71,
72,
34,
37,
73,
75,
76,
77,
36,
78,
79,
39,
80,
81,
40,
41,
42,
43,
83,
44,
84,
85,
86,
87,
45,
88,
45,
89,
93
},
order {
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 9,
top 16,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 19,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 33,
bottom 26,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 13,
top 31,
bottom 30,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 12,
top 34,
bottom 37,
below 73,
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,
88,
89,
90,
91,
92,
93
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 149904, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 45981, 10, -4 },
{ 111972, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 3732, 10, -3 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 100403, 10, -4 },
{ 106603, 10, -4 },
{ 112803, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 109893, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 130123, 10, -4 },
{ 123923, 10, -4 },
{ 117723, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 155273, 10, -4 },
{ 149904, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 225, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ 425, 10, -2 },
{ 225, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ 525, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -525, 10, -2 },
{ 137, 10, -2 },
{ -1423, 10, -4 },
{ -8326, 10, -4 },
{ 137, 10, -2 },
{ -106, 10, -2 },
{ 13577, 10, -4 },
{ 6674, 10, -4 },
{ 287, 10, -2 },
{ 156, 10, -2 },
{ 94, 10, -2 },
{ 187, 10, -2 },
{ 13, 10, -2 },
{ -175, 10, -2 },
{ -237, 10, -2 },
{ -175, 10, -2 },
{ -7869, 10, -4 },
{ 6, 10, -2 },
{ 2869, 10, -4 },
{ 306, 10, -2 },
{ 32869, 10, -4 },
{ 306, 10, -2 },
{ 22131, 10, -4 },
{ 22131, 10, -4 },
{ 306, 10, -2 },
{ 32869, 10, -4 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ 225, 10, -2 },
{ 287, 10, -2 },
{ 225, 10, -2 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ 406, 10, -2 },
{ -344, 10, -2 },
{ -344, 10, -2 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ -506, 10, -2 },
{ -506, 10, -2 },
{ -206, 10, -2 },
{ 244, 10, -2 },
{ 337, 10, -2 },
{ -587, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
17,
21,
27,
32,
36,
36,
40,
41,
43,
44
},
aid2 {
9,
10,
11,
13,
12,
40,
41,
43,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 104, 10, 1 }
},
{
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 8
},
{
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 7
},
{
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 19
},
{
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 '00000371F07BBC000000000000000000000000000000000000003000
00000000000000010000001E00100800000D28C19804320882C00200880221D218000200002000
000888818800880A60328091319460002496009888079CCBA08E00000000000000000000000000
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-ami
no-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-p
entanoyl]amino]-3-phenyl-propanoic acid"
},
{
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)-2-[[(2S)-2-[[(2S)-2-acetamido-5-ami
no-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-met
hyl-1-oxopentyl]amino]-3-phenylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]
amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-ami
no-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpent
anoyl]amino]-3-phenylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-aza
nyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]
-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid"
},
{
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)-2-[[(2S)-2-[[(2S)-2-acetamido-5-ami
no-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-
pentanoyl]amino]-3-phenyl-propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C31H48N6O8/c1-17(2)14-23(36-28(41)22(34-20(6)38)1
2-13-26(32)39)29(42)33-19(5)27(40)35-24(15-18(3)4)30(43)37-25(31(44)45)16-21-1
0-8-7-9-11-21/h7-11,17-19,22-25H,12-16H2,1-6H3,(H2,32,39)(H,33,42)(H,34,38)(H,
35,40)(H,36,41)(H,37,43)(H,44,45)/t19-,22-,23-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WQSSBBCNZULATI-WIGBTLJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "632.35336251"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C31H48N6O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(CC(C
)C)NC(=O)C(CCC(=O)N)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O
)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 226, 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 "632.35336251"
}
},
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
}
}
}