PC-Compounds ::= {
{
id {
id cid 71464681
},
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
},
element {
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,
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,
4,
5,
6,
7,
7,
8,
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,
17,
17,
17,
18,
18,
21,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
45,
45,
46,
46
},
aid2 {
19,
20,
28,
34,
82,
34,
44,
47,
85,
14,
20,
52,
17,
28,
57,
19,
24,
58,
22,
23,
59,
25,
73,
74,
44,
83,
84,
15,
19,
48,
16,
49,
50,
18,
23,
20,
21,
51,
22,
29,
27,
53,
54,
31,
55,
26,
34,
56,
28,
30,
60,
32,
61,
62,
37,
38,
33,
63,
36,
64,
65,
35,
66,
39,
40,
35,
67,
68,
44,
69,
70,
41,
71,
42,
72,
45,
75,
46,
76,
43,
77,
43,
78,
79,
47,
80,
47,
81
},
order {
double,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 8,
top 15,
bottom 19,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 21,
bottom 20,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 26,
bottom 34,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 30,
bottom 28,
below 60,
parity counterclockwise,
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
},
conformers {
{
x {
{ 86173, 10, -4 },
{ 69244, 10, -4 },
{ 62566, 10, -4 },
{ 109315, 10, -4 },
{ 92851, 10, -4 },
{ 29639, 10, -4 },
{ 142242, 10, -4 },
{ 85708, 10, -4 },
{ 75457, 10, -4 },
{ 99064, 10, -4 },
{ 69709, 10, -4 },
{ 621, 10, -2 },
{ 26067, 10, -4 },
{ 82601, 10, -4 },
{ 72816, 10, -4 },
{ 69709, 10, -4 },
{ 82136, 10, -4 },
{ 60247, 10, -4 },
{ 89279, 10, -4 },
{ 79029, 10, -4 },
{ 91921, 10, -4 },
{ 60247, 10, -4 },
{ 75545, 10, -4 },
{ 105743, 10, -4 },
{ 58994, 10, -4 },
{ 115528, 10, -4 },
{ 95027, 10, -4 },
{ 65672, 10, -4 },
{ 51587, 10, -4 },
{ 49209, 10, -4 },
{ 51587, 10, -4 },
{ 122206, 10, -4 },
{ 42926, 10, -4 },
{ 102636, 10, -4 },
{ 42926, 10, -4 },
{ 4253, 10, -3 },
{ 104812, 10, -4 },
{ 88349, 10, -4 },
{ 131991, 10, -4 },
{ 1191, 10, -2 },
{ 107919, 10, -4 },
{ 91456, 10, -4 },
{ 101241, 10, -4 },
{ 32745, 10, -4 },
{ 13867, 10, -3 },
{ 125778, 10, -4 },
{ 135563, 10, -4 },
{ 7846, 10, -3 },
{ 7261, 10, -3 },
{ 66678, 10, -4 },
{ 76069, 10, -4 },
{ 91774, 10, -4 },
{ 92126, 10, -4 },
{ 98059, 10, -4 },
{ 81745, 10, -4 },
{ 107669, 10, -4 },
{ 77383, 10, -4 },
{ 10099, 10, -3 },
{ 71635, 10, -4 },
{ 54853, 10, -4 },
{ 120791, 10, -4 },
{ 113215, 10, -4 },
{ 51587, 10, -4 },
{ 43945, 10, -4 },
{ 51521, 10, -4 },
{ 51587, 10, -4 },
{ 37557, 10, -4 },
{ 37557, 10, -4 },
{ 47794, 10, -4 },
{ 40218, 10, -4 },
{ 108953, 10, -4 },
{ 82282, 10, -4 },
{ 5796, 10, -3 },
{ 68167, 10, -4 },
{ 133917, 10, -4 },
{ 113033, 10, -4 },
{ 113986, 10, -4 },
{ 87315, 10, -4 },
{ 103167, 10, -4 },
{ 144736, 10, -4 },
{ 123852, 10, -4 },
{ 107388, 10, -4 },
{ 2, 10, 0 },
{ 27993, 10, -4 },
{ 148308, 10, -4 }
},
y {
{ -25197, 10, -4 },
{ 6637, 10, -4 },
{ 1408, 10, -3 },
{ -38021, 10, -4 },
{ -3264, 10, -3 },
{ 24842, 10, -4 },
{ -48783, 10, -4 },
{ 1256, 10, -4 },
{ 25648, 10, -4 },
{ -1363, 10, -3 },
{ -35911, 10, -4 },
{ 40534, 10, -4 },
{ 4179, 10, -3 },
{ -8249, 10, -4 },
{ -10311, 10, -4 },
{ -19816, 10, -4 },
{ 18205, 10, -4 },
{ -22864, 10, -4 },
{ -15692, 10, -4 },
{ 8699, 10, -4 },
{ 20267, 10, -4 },
{ -32864, 10, -4 },
{ -27864, 10, -4 },
{ -21073, 10, -4 },
{ 31028, 10, -4 },
{ -1901, 10, -3 },
{ 29772, 10, -4 },
{ 23586, 10, -4 },
{ -17864, 10, -4 },
{ 28966, 10, -4 },
{ -37864, 10, -4 },
{ -26453, 10, -4 },
{ -22864, 10, -4 },
{ -30578, 10, -4 },
{ -32864, 10, -4 },
{ 36409, 10, -4 },
{ 31834, 10, -4 },
{ 37215, 10, -4 },
{ -24391, 10, -4 },
{ -35959, 10, -4 },
{ 41339, 10, -4 },
{ 4672, 10, -3 },
{ 48783, 10, -4 },
{ 34347, 10, -4 },
{ -31834, 10, -4 },
{ -43402, 10, -4 },
{ -41339, 10, -4 },
{ -3634, 10, -4 },
{ -4114, 10, -4 },
{ -9437, 10, -4 },
{ 16926, 10, -4 },
{ 2535, 10, -4 },
{ 1407, 10, -3 },
{ 19393, 10, -4 },
{ -27864, 10, -4 },
{ -15179, 10, -4 },
{ 31541, 10, -4 },
{ -7736, 10, -4 },
{ -41804, 10, -4 },
{ 35643, 10, -4 },
{ -15734, 10, -4 },
{ -13258, 10, -4 },
{ -11664, 10, -4 },
{ 2569, 10, -3 },
{ 23214, 10, -4 },
{ -44064, 10, -4 },
{ -19764, 10, -4 },
{ -35964, 10, -4 },
{ 39686, 10, -4 },
{ 42162, 10, -4 },
{ 2722, 10, -3 },
{ 35936, 10, -4 },
{ 45148, 10, -4 },
{ 41812, 10, -4 },
{ -18498, 10, -4 },
{ -37237, 10, -4 },
{ 42618, 10, -4 },
{ 51335, 10, -4 },
{ 54676, 10, -4 },
{ -30556, 10, -4 },
{ -49295, 10, -4 },
{ -43914, 10, -4 },
{ 40512, 10, -4 },
{ 47683, 10, -4 },
{ -47504, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
14,
16,
16,
17,
18,
18,
22,
24,
25,
27,
27,
29,
31,
32,
32,
33,
37,
38,
39,
40,
41,
42,
45,
46
},
aid2 {
22,
23,
8,
18,
23,
9,
22,
29,
31,
10,
12,
37,
38,
33,
35,
39,
40,
35,
41,
42,
45,
46,
43,
43,
47,
47
}
}
}
}
}
},
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 { 108, 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 8
},
{
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 16
},
{
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 '00000371F07FB8000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A66F2C291B394700864D611D8D8079CCBE08EA0000000000200004000000000
040000000000000000'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-[[(2S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoy
l]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydr
oxyphenyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-1,5-dioxopenty
l]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4
-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indo
l-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl
]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydrox
yphenyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanyl
idene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]am
ino]-3-(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-keto-pentano
yl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hyd
roxyphenyl)propionic 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/C34H38N6O7/c35-25(14-15-30(36)42)31(43)38-27(16-2
0-6-2-1-3-7-20)32(44)39-28(18-22-19-37-26-9-5-4-8-24(22)26)33(45)40-29(34(46)4
7)17-21-10-12-23(41)13-11-21/h1-13,19,25,27-29,37,41H,14-18,35H2,(H2,36,42)(H,
38,43)(H,39,44)(H,40,45)(H,46,47)/t25-,27-,28-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UNAMJIYDGRQWFH-AMEOFWRWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -12, 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 "642.28019757"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H38N6O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "642.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=
C(C=C4)O)C(=O)O)NC(=O)C(CCC(=O)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 "C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)
N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCC(=O)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 { 23, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "642.28019757"
}
},
count {
heavy-atom 47,
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
}
}
}