PC-Compounds ::= {
{
id {
id cid 71543147
},
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
},
element {
o,
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,
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,
4,
5,
6,
7,
8,
8,
9,
10,
10,
11,
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,
23,
24,
24,
24,
25,
25,
25,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
37,
37,
38,
38,
38,
39,
39,
41,
41,
42,
42,
42,
43,
43,
44,
45,
45,
45,
46,
47,
47,
49,
49,
51,
51,
51,
52,
52,
53,
53,
55,
55,
56,
56
},
aid2 {
26,
28,
36,
39,
92,
40,
46,
48,
50,
103,
50,
54,
104,
54,
57,
105,
21,
26,
65,
24,
36,
72,
28,
32,
73,
34,
35,
77,
33,
46,
84,
40,
42,
86,
47,
95,
96,
48,
99,
100,
22,
28,
58,
23,
59,
60,
29,
30,
61,
25,
26,
62,
27,
63,
64,
31,
35,
66,
67,
68,
69,
70,
71,
34,
37,
39,
40,
74,
36,
38,
75,
41,
76,
43,
78,
48,
79,
80,
81,
82,
44,
83,
45,
50,
85,
44,
87,
88,
49,
89,
90,
47,
51,
91,
52,
53,
54,
93,
94,
55,
97,
56,
98,
57,
101,
57,
102
},
order {
double,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 13,
top 22,
bottom 28,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 14,
top 25,
bottom 26,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 15,
top 39,
bottom 40,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 17,
top 38,
bottom 36,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 18,
top 45,
bottom 50,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 19,
top 51,
bottom 46,
below 91,
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,
105
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 95708, 10, -4 },
{ 46318, 10, -4 },
{ 121957, 10, -4 },
{ 112637, 10, -4 },
{ 65422, 10, -4 },
{ 39639, 10, -4 },
{ 135779, 10, -4 },
{ 119315, 10, -4 },
{ 97884, 10, -4 },
{ 101456, 10, -4 },
{ 168706, 10, -4 },
{ 76138, 10, -4 },
{ 62781, 10, -4 },
{ 9928, 10, -3 },
{ 46783, 10, -4 },
{ 68994, 10, -4 },
{ 125528, 10, -4 },
{ 88564, 10, -4 },
{ 36067, 10, -4 },
{ 82816, 10, -4 },
{ 7971, 10, -3 },
{ 81772, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 92601, 10, -4 },
{ 74329, 10, -4 },
{ 91277, 10, -4 },
{ 3732, 10, -3 },
{ 109065, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 56103, 10, -4 },
{ 2866, 10, -3 },
{ 52531, 10, -4 },
{ 112171, 10, -4 },
{ 115743, 10, -4 },
{ 2866, 10, -3 },
{ 132207, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 141992, 10, -4 },
{ 72101, 10, -4 },
{ 81886, 10, -4 },
{ 42746, 10, -4 },
{ 14867, 10, -3 },
{ 1291, 10, -2 },
{ 84993, 10, -4 },
{ 158455, 10, -4 },
{ 145564, 10, -4 },
{ 94778, 10, -4 },
{ 165134, 10, -4 },
{ 152242, 10, -4 },
{ 162027, 10, -4 },
{ 84742, 10, -4 },
{ 74831, 10, -4 },
{ 85901, 10, -4 },
{ 75879, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 78064, 10, -4 },
{ 70188, 10, -4 },
{ 69714, 10, -4 },
{ 7847, 10, -3 },
{ 89351, 10, -4 },
{ 9717, 10, -3 },
{ 93203, 10, -4 },
{ 68848, 10, -4 },
{ 97354, 10, -4 },
{ 104924, 10, -4 },
{ 61135, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 57794, 10, -4 },
{ 50218, 10, -4 },
{ 111966, 10, -4 },
{ 106033, 10, -4 },
{ 2866, 10, -3 },
{ 73135, 10, -4 },
{ 12614, 10, -3 },
{ 127454, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 147255, 10, -4 },
{ 139679, 10, -4 },
{ 7996, 10, -3 },
{ 123883, 10, -4 },
{ 84787, 10, -4 },
{ 78854, 10, -4 },
{ 94631, 10, -4 },
{ 86638, 10, -4 },
{ 160381, 10, -4 },
{ 139497, 10, -4 },
{ 3, 10, 0 },
{ 37993, 10, -4 },
{ 171201, 10, -4 },
{ 150316, 10, -4 },
{ 133853, 10, -4 },
{ 103951, 10, -4 },
{ 174772, 10, -4 }
},
y {
{ -19827, 10, -4 },
{ -4135, 10, -4 },
{ 12007, 10, -4 },
{ -7454, 10, -4 },
{ -3597, 10, -3 },
{ 42585, 10, -4 },
{ 1945, 10, -3 },
{ -48793, 10, -4 },
{ -43413, 10, -4 },
{ 58277, 10, -4 },
{ 41328, 10, -4 },
{ -59555, 10, -4 },
{ -826, 10, -3 },
{ 6626, 10, -4 },
{ -21084, 10, -4 },
{ -30541, 10, -4 },
{ 25637, 10, -4 },
{ -24402, 10, -4 },
{ 29761, 10, -4 },
{ 36398, 10, -4 },
{ -15703, 10, -4 },
{ -25208, 10, -4 },
{ -34993, 10, -4 },
{ -2879, 10, -4 },
{ -4941, 10, -4 },
{ -10322, 10, -4 },
{ -14446, 10, -4 },
{ -13641, 10, -4 },
{ -41672, 10, -4 },
{ -381, 10, -2 },
{ -17494, 10, -4 },
{ -19022, 10, -4 },
{ 23574, 10, -4 },
{ -27494, 10, -4 },
{ -22494, 10, -4 },
{ 14069, 10, -4 },
{ -12494, 10, -4 },
{ 31018, 10, -4 },
{ -9516, 10, -4 },
{ -26465, 10, -4 },
{ -32494, 10, -4 },
{ -31845, 10, -4 },
{ -17494, 10, -4 },
{ -27494, 10, -4 },
{ -29783, 10, -4 },
{ 35142, 10, -4 },
{ 37204, 10, -4 },
{ 28955, 10, -4 },
{ -37226, 10, -4 },
{ -4135, 10, -3 },
{ 46709, 10, -4 },
{ -35164, 10, -4 },
{ -46731, 10, -4 },
{ 48771, 10, -4 },
{ -42607, 10, -4 },
{ -54174, 10, -4 },
{ -52112, 10, -4 },
{ -981, 10, -3 },
{ -21383, 10, -4 },
{ -25543, 10, -4 },
{ -33067, 10, -4 },
{ 1736, 10, -4 },
{ 1255, 10, -4 },
{ -4068, 10, -4 },
{ -2367, 10, -4 },
{ -37057, 10, -4 },
{ -45812, 10, -4 },
{ -46286, 10, -4 },
{ -43993, 10, -4 },
{ -40026, 10, -4 },
{ -32206, 10, -4 },
{ 7905, 10, -4 },
{ -26977, 10, -4 },
{ -14407, 10, -4 },
{ 29468, 10, -4 },
{ -22494, 10, -4 },
{ -36434, 10, -4 },
{ -6294, 10, -4 },
{ 34294, 10, -4 },
{ 3677, 10, -3 },
{ -332, 10, -3 },
{ -8643, 10, -4 },
{ -38694, 10, -4 },
{ 21022, 10, -4 },
{ -33124, 10, -4 },
{ -18509, 10, -4 },
{ -14394, 10, -4 },
{ -30594, 10, -4 },
{ -26507, 10, -4 },
{ -24031, 10, -4 },
{ 31311, 10, -4 },
{ -1561, 10, -4 },
{ 52906, 10, -4 },
{ 47583, 10, -4 },
{ 3104, 10, -3 },
{ 23868, 10, -4 },
{ -29271, 10, -4 },
{ -4801, 10, -3 },
{ 3512, 10, -3 },
{ 42292, 10, -4 },
{ -41328, 10, -4 },
{ -60068, 10, -4 },
{ -54687, 10, -4 },
{ 59555, 10, -4 },
{ -58277, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
21,
24,
27,
27,
31,
31,
32,
33,
34,
37,
41,
42,
43,
47,
49,
49,
52,
53,
55,
56
},
aid2 {
34,
35,
13,
14,
31,
35,
34,
37,
15,
17,
41,
43,
44,
18,
44,
19,
52,
53,
55,
56,
57,
57
}
}
}
}
}
},
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 13
},
{
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
0000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C008280203122
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 "(3S)-3-amino-4-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-2
-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethy
l]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamo
yl]-3-oxo-propyl]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 "(3S)-3-amino-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1
-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]a
mino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amin
o]-1,4-dioxobutan-2-yl]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 "(3S)-3-amino-4-[[(2S)-4-amino-1-[[(2S
)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl
)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amin
o]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]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 "(3S)-3-amino-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1
-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]a
mino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amin
o]-1,4-dioxobutan-2-yl]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 "(3S)-3-azanyl-4-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)
-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-
oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-
yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidany
lidene)butan-2-yl]amino]-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 "(3S)-3-amino-4-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-2
-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-1-methylol-ethyl]carb
amoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-3
-keto-propyl]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/C37H48N8O12/c1-18(2)11-25(33(52)45-29(17-46)36(55
)44-28(37(56)57)12-19-7-9-21(47)10-8-19)42-34(53)26(13-20-16-40-24-6-4-3-5-22(
20)24)43-35(54)27(15-30(39)48)41-32(51)23(38)14-31(49)50/h3-10,16,18,23,25-29,
40,46-47H,11-15,17,38H2,1-2H3,(H2,39,48)(H,41,51)(H,42,53)(H,43,54)(H,44,55)(H
,45,52)(H,49,50)(H,56,57)/t23-,25-,26-,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 "DGXXTTDMGBBLTB-DHPWCFLCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -43, 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 "796.33916900"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H48N8O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "796.8"
},
{
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)CC(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(
CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)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 "CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)
C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)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 { 346, 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 "796.33916900"
}
},
count {
heavy-atom 57,
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
}
}
}