PC-Compounds ::= {
{
id {
id cid 54588926
},
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,
105,
106,
107
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
8,
9,
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,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
31,
31,
31,
32,
32,
32,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
39,
39,
40,
41,
41,
41,
43,
43,
43,
44,
44,
47,
47,
47,
48,
48,
49,
49,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
58,
58,
59,
59,
60
},
aid2 {
24,
30,
33,
38,
44,
98,
42,
45,
46,
50,
106,
50,
57,
107,
21,
30,
64,
24,
26,
67,
28,
29,
69,
27,
38,
75,
33,
35,
78,
42,
43,
87,
37,
90,
91,
45,
94,
95,
46,
96,
97,
22,
24,
61,
23,
62,
63,
25,
29,
28,
34,
31,
33,
65,
30,
32,
66,
36,
68,
45,
70,
71,
46,
72,
73,
39,
74,
42,
44,
76,
40,
77,
38,
41,
79,
40,
80,
83,
48,
81,
82,
47,
50,
84,
85,
86,
49,
88,
89,
51,
52,
53,
54,
55,
92,
56,
93,
58,
99,
59,
100,
57,
101,
57,
102,
60,
103,
60,
104,
105
},
order {
double,
double,
double,
double,
single,
single,
double,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 12,
top 22,
bottom 24,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 13,
top 31,
bottom 33,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 15,
top 32,
bottom 30,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 16,
top 44,
bottom 42,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 18,
top 41,
bottom 38,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 17,
top 47,
bottom 50,
below 84,
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,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
{ 118781, 10, -4 },
{ 125459, 10, -4 },
{ 101852, 10, -4 },
{ 142388, 10, -4 },
{ 7871, 10, -3 },
{ 6939, 10, -3 },
{ 111637, 10, -4 },
{ 135244, 10, -4 },
{ 43142, 10, -4 },
{ 59605, 10, -4 },
{ 123748, 10, -4 },
{ 112568, 10, -4 },
{ 102317, 10, -4 },
{ 92998, 10, -4 },
{ 125925, 10, -4 },
{ 88961, 10, -4 },
{ 65819, 10, -4 },
{ 119711, 10, -4 },
{ 128101, 10, -4 },
{ 151708, 10, -4 },
{ 105889, 10, -4 },
{ 96104, 10, -4 },
{ 92998, 10, -4 },
{ 108996, 10, -4 },
{ 83535, 10, -4 },
{ 105424, 10, -4 },
{ 129031, 10, -4 },
{ 83535, 10, -4 },
{ 98834, 10, -4 },
{ 122353, 10, -4 },
{ 115209, 10, -4 },
{ 138816, 10, -4 },
{ 98746, 10, -4 },
{ 74875, 10, -4 },
{ 82282, 10, -4 },
{ 74875, 10, -4 },
{ 129496, 10, -4 },
{ 132603, 10, -4 },
{ 66215, 10, -4 },
{ 66215, 10, -4 },
{ 136175, 10, -4 },
{ 72497, 10, -4 },
{ 56034, 10, -4 },
{ 85389, 10, -4 },
{ 118316, 10, -4 },
{ 141923, 10, -4 },
{ 49355, 10, -4 },
{ 133068, 10, -4 },
{ 3957, 10, -3 },
{ 52927, 10, -4 },
{ 123283, 10, -4 },
{ 139747, 10, -4 },
{ 36464, 10, -4 },
{ 32892, 10, -4 },
{ 120177, 10, -4 },
{ 13664, 10, -3 },
{ 126855, 10, -4 },
{ 26678, 10, -4 },
{ 23107, 10, -4 },
{ 2, 10, 0 },
{ 103963, 10, -4 },
{ 95899, 10, -4 },
{ 89966, 10, -4 },
{ 110642, 10, -4 },
{ 99357, 10, -4 },
{ 133172, 10, -4 },
{ 96251, 10, -4 },
{ 105034, 10, -4 },
{ 94924, 10, -4 },
{ 115415, 10, -4 },
{ 121347, 10, -4 },
{ 139022, 10, -4 },
{ 144954, 10, -4 },
{ 74875, 10, -4 },
{ 119858, 10, -4 },
{ 88349, 10, -4 },
{ 74875, 10, -4 },
{ 87034, 10, -4 },
{ 12757, 10, -3 },
{ 60846, 10, -4 },
{ 141644, 10, -4 },
{ 14, 10, 0 },
{ 60846, 10, -4 },
{ 60174, 10, -4 },
{ 90858, 10, -4 },
{ 89214, 10, -4 },
{ 67745, 10, -4 },
{ 54619, 10, -4 },
{ 47043, 10, -4 },
{ 117785, 10, -4 },
{ 115571, 10, -4 },
{ 119143, 10, -4 },
{ 145813, 10, -4 },
{ 130027, 10, -4 },
{ 132241, 10, -4 },
{ 153634, 10, -4 },
{ 155849, 10, -4 },
{ 80637, 10, -4 },
{ 40604, 10, -4 },
{ 34818, 10, -4 },
{ 11411, 10, -3 },
{ 140781, 10, -4 },
{ 24752, 10, -4 },
{ 18966, 10, -4 },
{ 13933, 10, -4 },
{ 41216, 10, -4 },
{ 127889, 10, -4 }
},
y {
{ 25186, 10, -4 },
{ 17743, 10, -4 },
{ 5702, 10, -3 },
{ -14091, 10, -4 },
{ 69844, 10, -4 },
{ 41328, 10, -4 },
{ 59082, 10, -4 },
{ 19805, 10, -4 },
{ 44647, 10, -4 },
{ 39266, 10, -4 },
{ -71123, 10, -4 },
{ 6176, 10, -4 },
{ 30567, 10, -4 },
{ -14044, 10, -4 },
{ -8711, 10, -4 },
{ 45453, 10, -4 },
{ 58277, 10, -4 },
{ -27721, 10, -4 },
{ 53702, 10, -4 },
{ 14424, 10, -4 },
{ 13618, 10, -4 },
{ 11556, 10, -4 },
{ 2051, 10, -4 },
{ 23124, 10, -4 },
{ -996, 10, -4 },
{ 40072, 10, -4 },
{ 795, 10, -4 },
{ -10996, 10, -4 },
{ -5996, 10, -4 },
{ 8238, 10, -4 },
{ 42134, 10, -4 },
{ 2857, 10, -4 },
{ 47515, 10, -4 },
{ 4004, 10, -4 },
{ 52896, 10, -4 },
{ -15996, 10, -4 },
{ -25659, 10, -4 },
{ -16154, 10, -4 },
{ -996, 10, -4 },
{ -10996, 10, -4 },
{ -33102, 10, -4 },
{ 50834, 10, -4 },
{ 56214, 10, -4 },
{ 62401, 10, -4 },
{ 51639, 10, -4 },
{ 12362, 10, -4 },
{ 63658, 10, -4 },
{ -42607, 10, -4 },
{ 61595, 10, -4 },
{ 46709, 10, -4 },
{ -44669, 10, -4 },
{ -5005, 10, -3 },
{ 5209, 10, -3 },
{ 69038, 10, -4 },
{ -54174, 10, -4 },
{ -59555, 10, -4 },
{ -61617, 10, -4 },
{ 50028, 10, -4 },
{ 66976, 10, -4 },
{ 57471, 10, -4 },
{ 7725, 10, -4 },
{ 17753, 10, -4 },
{ 1243, 10, -3 },
{ 282, 10, -4 },
{ 38793, 10, -4 },
{ -382, 10, -3 },
{ 29288, 10, -4 },
{ -5996, 10, -4 },
{ -19937, 10, -4 },
{ 35938, 10, -4 },
{ 41261, 10, -4 },
{ -334, 10, -3 },
{ 1983, 10, -4 },
{ 10204, 10, -4 },
{ -9989, 10, -4 },
{ 54174, 10, -4 },
{ -22196, 10, -4 },
{ 3956, 10, -3 },
{ -31552, 10, -4 },
{ 2104, 10, -4 },
{ -36022, 10, -4 },
{ -28223, 10, -4 },
{ -14096, 10, -4 },
{ 516, 10, -2 },
{ 59481, 10, -4 },
{ 6728, 10, -3 },
{ 6417, 10, -3 },
{ 66934, 10, -4 },
{ 6941, 10, -3 },
{ -33614, 10, -4 },
{ -23106, 10, -4 },
{ -40054, 10, -4 },
{ -48771, 10, -4 },
{ 59595, 10, -4 },
{ 49087, 10, -4 },
{ 20318, 10, -4 },
{ 981, 10, -3 },
{ 75737, 10, -4 },
{ 47475, 10, -4 },
{ 74932, 10, -4 },
{ -55453, 10, -4 },
{ -6417, 10, -3 },
{ 44135, 10, -4 },
{ 71591, 10, -4 },
{ 56192, 10, -4 },
{ 38754, 10, -4 },
{ -75737, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
21,
23,
23,
25,
25,
26,
27,
28,
34,
35,
36,
37,
39,
43,
48,
48,
49,
49,
51,
52,
53,
54,
55,
56,
58,
59
},
aid2 {
28,
29,
12,
25,
29,
28,
34,
13,
15,
36,
39,
16,
40,
18,
40,
17,
51,
52,
53,
54,
55,
56,
58,
59,
57,
57,
60,
60
}
}
}
}
}
},
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 { 152, 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 22
},
{
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
C000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000
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)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1
H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]
-3-phenyl-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)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3
-(1H-indol-3-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropy
l]amino]-3-phenylpropanoic 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)-4-amino-2-[[(2
S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)p
ropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-
4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic 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)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H
-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-
phenylpropanoic 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)-4-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl
-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoy
l]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-o
xidanyl-propanoyl]amino]-3-phenyl-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)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2
-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-3-(
1H-indol-3-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amin
o]-3-phenyl-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/C40H47N9O11/c41-26(14-22-10-12-24(51)13-11-22)35(
54)45-29(17-33(42)52)37(56)46-28(16-23-19-44-27-9-5-4-8-25(23)27)36(55)47-30(1
8-34(43)53)38(57)49-32(20-50)39(58)48-31(40(59)60)15-21-6-2-1-3-7-21/h1-13,19,
26,28-32,44,50-51H,14-18,20,41H2,(H2,42,52)(H2,43,53)(H,45,54)(H,46,56)(H,47,5
5)(H,48,58)(H,49,57)(H,59,60)/t26-,28-,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 "CHCFOTMFJHAJLR-LQPYQXOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -46, 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 "829.33950335"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H47N9O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "829.9"
},
{
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)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(
CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)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)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(
=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C
=C4)O)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 { 351, 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 "829.33950335"
}
},
count {
heavy-atom 60,
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
}
}
}