PC-Compounds ::= {
{
id {
id cid 71461826
},
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,
108,
109
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
9,
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,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
39,
39,
39,
40,
40,
41,
41,
42,
42,
44,
44,
44,
45,
45,
46,
46,
47,
47,
49,
50,
51,
51,
52,
52,
53,
53,
55,
55,
56,
57,
57,
58,
59,
59,
59
},
aid2 {
23,
24,
74,
24,
27,
31,
38,
43,
104,
48,
54,
109,
54,
23,
25,
70,
27,
29,
75,
31,
32,
82,
37,
38,
90,
49,
50,
96,
48,
59,
101,
18,
19,
23,
60,
20,
24,
61,
21,
62,
63,
22,
64,
65,
22,
66,
67,
68,
69,
26,
27,
71,
28,
72,
73,
33,
34,
30,
31,
76,
36,
77,
78,
35,
38,
79,
40,
80,
41,
81,
44,
83,
84,
46,
47,
39,
48,
85,
42,
86,
87,
43,
88,
43,
89,
45,
50,
54,
91,
92,
49,
51,
52,
93,
53,
94,
55,
95,
57,
97,
56,
98,
56,
99,
58,
100,
102,
58,
103,
105,
106,
107,
108
},
order {
double,
single,
single,
double,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 23,
bottom 19,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 24,
bottom 20,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 11,
top 26,
bottom 27,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 30,
bottom 31,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 13,
top 35,
bottom 38,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 14,
top 39,
bottom 48,
below 85,
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,
108,
109
},
conformers {
{
x {
{ 82282, 10, -4 },
{ 103661, 10, -4 },
{ 86713, 10, -4 },
{ 72497, 10, -4 },
{ 6939, 10, -3 },
{ 50286, 10, -4 },
{ 74673, 10, -4 },
{ 67214, 10, -4 },
{ 88961, 10, -4 },
{ 92532, 10, -4 },
{ 7871, 10, -3 },
{ 56034, 10, -4 },
{ 56499, 10, -4 },
{ 66749, 10, -4 },
{ 50751, 10, -4 },
{ 80106, 10, -4 },
{ 95174, 10, -4 },
{ 9828, 10, -3 },
{ 101852, 10, -4 },
{ 108066, 10, -4 },
{ 111637, 10, -4 },
{ 114744, 10, -4 },
{ 85389, 10, -4 },
{ 96218, 10, -4 },
{ 68925, 10, -4 },
{ 62247, 10, -4 },
{ 65819, 10, -4 },
{ 65354, 10, -4 },
{ 52927, 10, -4 },
{ 43142, 10, -4 },
{ 59605, 10, -4 },
{ 63177, 10, -4 },
{ 75138, 10, -4 },
{ 58675, 10, -4 },
{ 72962, 10, -4 },
{ 36464, 10, -4 },
{ 63642, 10, -4 },
{ 60071, 10, -4 },
{ 53857, 10, -4 },
{ 78245, 10, -4 },
{ 61782, 10, -4 },
{ 50751, 10, -4 },
{ 71567, 10, -4 },
{ 76069, 10, -4 },
{ 41288, 10, -4 },
{ 3957, 10, -3 },
{ 26678, 10, -4 },
{ 70321, 10, -4 },
{ 41288, 10, -4 },
{ 56587, 10, -4 },
{ 32628, 10, -4 },
{ 32892, 10, -4 },
{ 2, 10, 0 },
{ 85854, 10, -4 },
{ 32628, 10, -4 },
{ 23107, 10, -4 },
{ 23968, 10, -4 },
{ 23968, 10, -4 },
{ 86784, 10, -4 },
{ 91033, 10, -4 },
{ 9209, 10, -3 },
{ 96589, 10, -4 },
{ 104165, 10, -4 },
{ 113329, 10, -4 },
{ 105753, 10, -4 },
{ 111843, 10, -4 },
{ 117776, 10, -4 },
{ 120213, 10, -4 },
{ 11857, 10, -3 },
{ 80637, 10, -4 },
{ 73066, 10, -4 },
{ 56778, 10, -4 },
{ 58421, 10, -4 },
{ 109555, 10, -4 },
{ 51893, 10, -4 },
{ 48786, 10, -4 },
{ 37878, 10, -4 },
{ 45454, 10, -4 },
{ 5711, 10, -3 },
{ 79279, 10, -4 },
{ 52608, 10, -4 },
{ 50432, 10, -4 },
{ 73168, 10, -4 },
{ 791, 10, -2 },
{ 69709, 10, -4 },
{ 53652, 10, -4 },
{ 47719, 10, -4 },
{ 84312, 10, -4 },
{ 57641, 10, -4 },
{ 72816, 10, -4 },
{ 75863, 10, -4 },
{ 69931, 10, -4 },
{ 45637, 10, -4 },
{ 24752, 10, -4 },
{ 62787, 10, -4 },
{ 52677, 10, -4 },
{ 32628, 10, -4 },
{ 34818, 10, -4 },
{ 13933, 10, -4 },
{ 32628, 10, -4 },
{ 82032, 10, -4 },
{ 18966, 10, -4 },
{ 18599, 10, -4 },
{ 70533, 10, -4 },
{ 18599, 10, -4 },
{ 8217, 10, -3 },
{ 90925, 10, -4 },
{ 91399, 10, -4 },
{ 95027, 10, -4 }
},
y {
{ 12811, 10, -4 },
{ 50347, 10, -4 },
{ 46775, 10, -4 },
{ 10749, 10, -4 },
{ 1244, 10, -4 },
{ -29334, 10, -4 },
{ 73161, 10, -4 },
{ -61168, 10, -4 },
{ 5368, 10, -4 },
{ -1158, 10, -3 },
{ 29759, 10, -4 },
{ 1613, 10, -3 },
{ -10324, 10, -4 },
{ -34715, 10, -4 },
{ -71882, 10, -4 },
{ -49601, 10, -4 },
{ 24378, 10, -4 },
{ 33884, 10, -4 },
{ 16935, 10, -4 },
{ 35946, 10, -4 },
{ 18998, 10, -4 },
{ 28503, 10, -4 },
{ 22316, 10, -4 },
{ 43669, 10, -4 },
{ 27697, 10, -4 },
{ 3514, 10, -3 },
{ 18192, 10, -4 },
{ 44645, 10, -4 },
{ 6624, 10, -4 },
{ 4562, 10, -4 },
{ -819, 10, -4 },
{ -17767, 10, -4 },
{ 46707, 10, -4 },
{ 52088, 10, -4 },
{ -15705, 10, -4 },
{ 12005, 10, -4 },
{ -4422, 10, -3 },
{ -27272, 10, -4 },
{ -46282, 10, -4 },
{ 56213, 10, -4 },
{ 61593, 10, -4 },
{ -55788, 10, -4 },
{ 63656, 10, -4 },
{ -6199, 10, -4 },
{ -58835, 10, -4 },
{ 2151, 10, -3 },
{ 9943, 10, -4 },
{ -51663, 10, -4 },
{ -68835, 10, -4 },
{ -63835, 10, -4 },
{ -53835, 10, -4 },
{ 28954, 10, -4 },
{ 17386, 10, -4 },
{ -4137, 10, -4 },
{ -73835, 10, -4 },
{ 26891, 10, -4 },
{ -58835, 10, -4 },
{ -68835, 10, -4 },
{ -57044, 10, -4 },
{ 28993, 10, -4 },
{ 34219, 10, -4 },
{ 13659, 10, -4 },
{ 11183, 10, -4 },
{ 39222, 10, -4 },
{ 41698, 10, -4 },
{ 12801, 10, -4 },
{ 18124, 10, -4 },
{ 25582, 10, -4 },
{ 33382, 10, -4 },
{ 35652, 10, -4 },
{ 23082, 10, -4 },
{ 3806, 10, -3 },
{ 30261, 10, -4 },
{ 48421, 10, -4 },
{ 20744, 10, -4 },
{ 11239, 10, -4 },
{ 1286, 10, -4 },
{ -119, 10, -3 },
{ -19045, 10, -4 },
{ 42093, 10, -4 },
{ 5081, 10, -3 },
{ -11602, 10, -4 },
{ -21901, 10, -4 },
{ -16578, 10, -4 },
{ -42942, 10, -4 },
{ -40086, 10, -4 },
{ -45409, 10, -4 },
{ 57491, 10, -4 },
{ 66208, 10, -4 },
{ -33436, 10, -4 },
{ -3, 10, -4 },
{ -5326, 10, -4 },
{ 22789, 10, -4 },
{ 405, 10, -3 },
{ -63835, 10, -4 },
{ -77776, 10, -4 },
{ -47635, 10, -4 },
{ 34847, 10, -4 },
{ 16107, 10, -4 },
{ -80035, 10, -4 },
{ -43708, 10, -4 },
{ 31506, 10, -4 },
{ -55735, 10, -4 },
{ 77776, 10, -4 },
{ -71935, 10, -4 },
{ -61185, 10, -4 },
{ -61659, 10, -4 },
{ -52904, 10, -4 },
{ 6647, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
18,
25,
28,
28,
29,
32,
33,
34,
36,
36,
37,
40,
41,
42,
42,
45,
45,
46,
47,
49,
51,
52,
53,
55,
57
},
aid2 {
49,
50,
23,
24,
11,
33,
34,
12,
13,
40,
41,
46,
47,
14,
43,
43,
45,
50,
49,
51,
52,
53,
55,
57,
56,
56,
58,
58
}
}
}
}
}
},
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 { 147, 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 9
},
{
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 '00000371F07FBC000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CC19E043ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D807BFDFE28EA0000000000200004000000000
240000000000000000'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 "(1S,2S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-3-carboxy-1-[[
(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]carbamoyl]propyl]amin
o]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]cycloh
exanecarboxylic 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 "(1S,2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(
1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-
1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-o
xomethyl]-1-cyclohexanecarboxylic 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 "(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[
(2S)-4-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)
-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amin
o]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic 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 "(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(1
H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1
-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl
]cyclohexane-1-carboxylic 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 "(1S,2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S)-1-[
[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-5-o
xidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-prop
an-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]cyclohexane-1-carboxylic
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 "(1S,2S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-3-carboxy-1-[[
(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]carbamoyl]propyl]amin
o]-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]cyclohexanec
arboxylic 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/C43H50N6O10/c1-44-39(54)36(23-27-24-45-32-14-8-7-
11-29(27)32)49-40(55)33(19-20-37(51)52)46-41(56)35(21-25-9-3-2-4-10-25)48-42(5
7)34(22-26-15-17-28(50)18-16-26)47-38(53)30-12-5-6-13-31(30)43(58)59/h2-4,7-11
,14-18,24,30-31,33-36,45,50H,5-6,12-13,19-23H2,1H3,(H,44,54)(H,46,56)(H,47,53)
(H,48,57)(H,49,55)(H,51,52)(H,58,59)/t30-,31-,33-,34-,35-,36-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GGMYTHQKZOPJLP-RQHHOXKYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "810.35884181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H50N6O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "810.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=C
C=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCCC5C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O
)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]5CCCC[C@@H]5C(=O)O"
},
{
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 { 256, 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 "810.35884181"
}
},
count {
heavy-atom 59,
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
}
}
}