PC-Compounds ::= {
{
id {
id cid 46935582
},
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,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
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,
22,
22,
22,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
30,
30,
30,
31,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
45,
45,
46,
46,
48,
48,
48,
49,
49,
50,
50,
52,
52,
53,
53,
55,
57,
57,
58,
58
},
aid2 {
25,
28,
29,
38,
47,
97,
47,
51,
100,
56,
103,
54,
55,
58,
104,
20,
25,
63,
22,
29,
67,
31,
32,
71,
26,
38,
72,
28,
34,
73,
39,
55,
89,
54,
98,
99,
57,
101,
102,
21,
28,
59,
23,
60,
61,
24,
25,
62,
27,
32,
33,
64,
65,
29,
30,
66,
31,
35,
36,
68,
69,
37,
70,
40,
41,
42,
47,
74,
43,
75,
45,
46,
44,
76,
39,
48,
77,
49,
78,
50,
79,
54,
80,
81,
44,
82,
83,
52,
84,
53,
85,
86,
87,
88,
51,
90,
51,
91,
56,
92,
56,
93,
57,
58,
94,
95,
96
},
order {
double,
double,
double,
double,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 12,
top 21,
bottom 28,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 13,
top 24,
bottom 25,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 15,
top 30,
bottom 29,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 16,
top 42,
bottom 47,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 17,
top 48,
bottom 38,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 19,
top 58,
bottom 55,
below 94,
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,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104
},
conformers {
{
x {
{ 63496, 10, -4 },
{ 80425, 10, -4 },
{ 56818, 10, -4 },
{ 39889, 10, -4 },
{ 116458, 10, -4 },
{ 112886, 10, -4 },
{ 98599, 10, -4 },
{ 31034, 10, -4 },
{ 113352, 10, -4 },
{ 58994, 10, -4 },
{ 26067, 10, -4 },
{ 79959, 10, -4 },
{ 69709, 10, -4 },
{ 63961, 10, -4 },
{ 56352, 10, -4 },
{ 93316, 10, -4 },
{ 46102, 10, -4 },
{ 10046, 10, -3 },
{ 45637, 10, -4 },
{ 76853, 10, -4 },
{ 67068, 10, -4 },
{ 76388, 10, -4 },
{ 63961, 10, -4 },
{ 86173, 10, -4 },
{ 73281, 10, -4 },
{ 53246, 10, -4 },
{ 54499, 10, -4 },
{ 83531, 10, -4 },
{ 59924, 10, -4 },
{ 43461, 10, -4 },
{ 54499, 10, -4 },
{ 69797, 10, -4 },
{ 89279, 10, -4 },
{ 99995, 10, -4 },
{ 45839, 10, -4 },
{ 40354, 10, -4 },
{ 45839, 10, -4 },
{ 49674, 10, -4 },
{ 5278, 10, -3 },
{ 99064, 10, -4 },
{ 82601, 10, -4 },
{ 96888, 10, -4 },
{ 37178, 10, -4 },
{ 37178, 10, -4 },
{ 47032, 10, -4 },
{ 30569, 10, -4 },
{ 10978, 10, -3 },
{ 62566, 10, -4 },
{ 102171, 10, -4 },
{ 85708, 10, -4 },
{ 95492, 10, -4 },
{ 43926, 10, -4 },
{ 27462, 10, -4 },
{ 103567, 10, -4 },
{ 49209, 10, -4 },
{ 34141, 10, -4 },
{ 4253, 10, -3 },
{ 32745, 10, -4 },
{ 8292, 10, -3 },
{ 66862, 10, -4 },
{ 6093, 10, -3 },
{ 70321, 10, -4 },
{ 86026, 10, -4 },
{ 86378, 10, -4 },
{ 92311, 10, -4 },
{ 59312, 10, -4 },
{ 71635, 10, -4 },
{ 43255, 10, -4 },
{ 37322, 10, -4 },
{ 75997, 10, -4 },
{ 65887, 10, -4 },
{ 62419, 10, -4 },
{ 95242, 10, -4 },
{ 101921, 10, -4 },
{ 45839, 10, -4 },
{ 45839, 10, -4 },
{ 46714, 10, -4 },
{ 103205, 10, -4 },
{ 76534, 10, -4 },
{ 91419, 10, -4 },
{ 93063, 10, -4 },
{ 31809, 10, -4 },
{ 31809, 10, -4 },
{ 53099, 10, -4 },
{ 26428, 10, -4 },
{ 63844, 10, -4 },
{ 68632, 10, -4 },
{ 61287, 10, -4 },
{ 40035, 10, -4 },
{ 108238, 10, -4 },
{ 81567, 10, -4 },
{ 48066, 10, -4 },
{ 21396, 10, -4 },
{ 3839, 10, -3 },
{ 27482, 10, -4 },
{ 35058, 10, -4 },
{ 122525, 10, -4 },
{ 104601, 10, -4 },
{ 94393, 10, -4 },
{ 104666, 10, -4 },
{ 41496, 10, -4 },
{ 51704, 10, -4 },
{ 24967, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -15289, 10, -4 },
{ -47123, 10, -4 },
{ -7846, 10, -4 },
{ 23988, 10, -4 },
{ -4838, 10, -3 },
{ -31431, 10, -4 },
{ 36362, 10, -4 },
{ -30981, 10, -4 },
{ -57885, 10, -4 },
{ 54566, 10, -4 },
{ 65328, 10, -4 },
{ -2067, 10, -3 },
{ 3722, 10, -4 },
{ -57837, 10, -4 },
{ 18608, 10, -4 },
{ -35556, 10, -4 },
{ 42999, 10, -4 },
{ -69452, 10, -4 },
{ 69452, 10, -4 },
{ -30175, 10, -4 },
{ -32237, 10, -4 },
{ -3722, 10, -4 },
{ -41742, 10, -4 },
{ -1659, 10, -4 },
{ -13227, 10, -4 },
{ 9102, 10, -4 },
{ -4479, 10, -3 },
{ -37618, 10, -4 },
{ 1659, 10, -4 },
{ 704, 10, -3 },
{ -5479, 10, -3 },
{ -4979, 10, -3 },
{ 7846, 10, -4 },
{ -42999, 10, -4 },
{ -3979, 10, -3 },
{ -2465, 10, -4 },
{ -5979, 10, -3 },
{ 26051, 10, -4 },
{ 35556, 10, -4 },
{ 9908, 10, -4 },
{ 15289, 10, -4 },
{ -52504, 10, -4 },
{ -4479, 10, -3 },
{ -5479, 10, -3 },
{ -9908, 10, -4 },
{ -4527, 10, -4 },
{ -40937, 10, -4 },
{ 37618, 10, -4 },
{ 19413, 10, -4 },
{ 24794, 10, -4 },
{ 26856, 10, -4 },
{ -19413, 10, -4 },
{ -14032, 10, -4 },
{ -59947, 10, -4 },
{ 52504, 10, -4 },
{ -21476, 10, -4 },
{ 59947, 10, -4 },
{ 57885, 10, -4 },
{ -28896, 10, -4 },
{ -2604, 10, -3 },
{ -31364, 10, -4 },
{ -5, 10, -1 },
{ -19391, 10, -4 },
{ -7856, 10, -4 },
{ -2533, 10, -4 },
{ 10381, 10, -4 },
{ 9615, 10, -4 },
{ 13237, 10, -4 },
{ 7914, 10, -4 },
{ -4979, 10, -3 },
{ -6373, 10, -3 },
{ 19886, 10, -4 },
{ -29662, 10, -4 },
{ -37106, 10, -4 },
{ -3359, 10, -3 },
{ -6599, 10, -3 },
{ 34277, 10, -4 },
{ 5293, 10, -4 },
{ 1401, 10, -3 },
{ -49584, 10, -4 },
{ -57383, 10, -4 },
{ -4169, 10, -3 },
{ -5789, 10, -3 },
{ -863, 10, -3 },
{ 87, 10, -4 },
{ 31551, 10, -4 },
{ 38896, 10, -4 },
{ 43685, 10, -4 },
{ 4172, 10, -3 },
{ 20692, 10, -4 },
{ 29409, 10, -4 },
{ -24028, 10, -4 },
{ -15311, 10, -4 },
{ 64562, 10, -4 },
{ 54608, 10, -4 },
{ 52132, 10, -4 },
{ -47101, 10, -4 },
{ -74067, 10, -4 },
{ -70731, 10, -4 },
{ 3764, 10, -3 },
{ 74067, 10, -4 },
{ 70731, 10, -4 },
{ -32259, 10, -4 },
{ 64049, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
14,
14,
20,
22,
23,
23,
26,
27,
27,
31,
33,
33,
34,
35,
36,
36,
37,
39,
40,
41,
43,
45,
46,
49,
50,
52,
53,
57
},
aid2 {
31,
32,
12,
13,
27,
32,
15,
31,
35,
37,
40,
41,
16,
43,
45,
46,
44,
17,
49,
50,
44,
52,
53,
51,
51,
56,
56,
19
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 144, 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 12
},
{
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 12
},
{
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 20
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-amino-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoy
l]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-
oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-ox
opropyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]pro
panoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl
]amino]-3-(1H-indol-3-yl)propanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl
]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propa
noyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]ami
no]-4-oxidanylidene-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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-amino-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoy
l]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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/C39H46N8O11/c1-20(43-35(53)27(40)19-48)34(52)44-2
9(14-21-6-10-24(49)11-7-21)36(54)45-30(15-22-8-12-25(50)13-9-22)37(55)46-31(38
(56)47-32(39(57)58)17-33(41)51)16-23-18-42-28-5-3-2-4-26(23)28/h2-13,18,20,27,
29-32,42,48-50H,14-17,19,40H2,1H3,(H2,41,51)(H,43,53)(H,44,52)(H,45,54)(H,46,5
5)(H,47,56)(H,57,58)/t20-,27-,29-,30-,31-,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XFUIRGITUHAIHZ-DSDMOJCNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -35, 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 "802.32860431"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H46N8O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "802.8"
},
{
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(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC
(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)N"
},
{
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](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C
(C=C2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H
](CO)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 { 328, 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 "802.32860431"
}
},
count {
heavy-atom 58,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}