PC-Compounds ::= {
{
id {
id cid 71458849
},
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,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134
},
element {
o,
o,
o,
o,
o,
o,
n,
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,
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,
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,
6,
7,
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,
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,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
41,
42,
43,
45,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
58,
59,
59,
60,
60,
61,
61,
62,
63,
63,
64,
64,
65,
65,
66
},
aid2 {
25,
26,
32,
35,
44,
46,
17,
26,
75,
19,
32,
82,
23,
25,
84,
24,
35,
93,
22,
44,
94,
39,
40,
54,
42,
43,
106,
41,
120,
121,
46,
126,
127,
63,
133,
134,
18,
25,
67,
20,
68,
69,
21,
26,
70,
33,
34,
71,
31,
72,
73,
27,
35,
74,
28,
46,
76,
32,
36,
77,
30,
78,
79,
29,
80,
81,
47,
48,
83,
37,
40,
38,
42,
85,
86,
87,
88,
89,
90,
49,
91,
92,
39,
51,
43,
53,
52,
95,
44,
45,
96,
97,
56,
50,
98,
99,
100,
101,
102,
103,
104,
105,
59,
60,
55,
107,
108,
57,
109,
58,
110,
61,
111,
112,
113,
114,
63,
115,
116,
62,
117,
58,
118,
119,
64,
122,
65,
123,
62,
124,
125,
128,
129,
66,
130,
66,
131,
132
},
order {
double,
double,
double,
double,
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,
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,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 7,
top 18,
bottom 25,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 26,
bottom 21,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 35,
bottom 27,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 28,
bottom 46,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 36,
bottom 32,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 14,
top 45,
bottom 44,
below 96,
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,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134
},
conformers {
{
x {
{ 140846, 10, -4 },
{ 104812, 10, -4 },
{ 87884, 10, -4 },
{ 81205, 10, -4 },
{ 7142, 10, -3 },
{ 159951, 10, -4 },
{ 117704, 10, -4 },
{ 104347, 10, -4 },
{ 137274, 10, -4 },
{ 94097, 10, -4 },
{ 67848, 10, -4 },
{ 67566, 10, -4 },
{ 88349, 10, -4 },
{ 48278, 10, -4 },
{ 143487, 10, -4 },
{ 26067, 10, -4 },
{ 124383, 10, -4 },
{ 121276, 10, -4 },
{ 101241, 10, -4 },
{ 127954, 10, -4 },
{ 91456, 10, -4 },
{ 77634, 10, -4 },
{ 147059, 10, -4 },
{ 100775, 10, -4 },
{ 134168, 10, -4 },
{ 107919, 10, -4 },
{ 8074, 10, -3 },
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{ 170201, 10, -4 },
{ 113667, 10, -4 },
{ 42065, 10, -4 },
{ 58269, 10, -4 },
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{ 29173, 10, -4 },
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{ 63708, 10, -4 },
{ 81826, 10, -4 },
{ 4889, 10, -3 },
{ 100385, 10, -4 },
{ 52056, 10, -4 },
{ 57988, 10, -4 },
{ 172523, 10, -4 },
{ 168555, 10, -4 },
{ 160736, 10, -4 },
{ 165587, 10, -4 },
{ 174342, 10, -4 },
{ 174816, 10, -4 },
{ 90275, 10, -4 },
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{ 145414, 10, -4 },
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{ 28968, 10, -4 },
{ 23035, 10, -4 },
{ 105955, 10, -4 },
{ 132625, 10, -4 },
{ 121806, 10, -4 },
{ 2, 10, 0 },
{ 30207, 10, -4 }
},
y {
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{ -3776, 10, -3 },
{ -5926, 10, -4 },
{ 1517, 10, -4 },
{ -545, 10, -4 },
{ -8439, 10, -4 },
{ -26193, 10, -4 },
{ -11307, 10, -4 },
{ -22069, 10, -4 },
{ 13084, 10, -4 },
{ 16403, 10, -4 },
{ 50139, 10, -4 },
{ -48474, 10, -4 },
{ 12279, 10, -4 },
{ -3058, 10, -4 },
{ -27804, 10, -4 },
{ -33636, 10, -4 },
{ -43141, 10, -4 },
{ -20812, 10, -4 },
{ -50584, 10, -4 },
{ -22874, 10, -4 },
{ 18465, 10, -4 },
{ -20006, 10, -4 },
{ 5641, 10, -4 },
{ -31574, 10, -4 },
{ -28255, 10, -4 },
{ 2797, 10, -3 },
{ -27449, 10, -4 },
{ -25387, 10, -4 },
{ 35413, 10, -4 },
{ -3238, 10, -3 },
{ -3864, 10, -4 },
{ -60089, 10, -4 },
{ -48522, 10, -4 },
{ 11022, 10, -4 },
{ 7703, 10, -4 },
{ 34383, 10, -4 },
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{ 43532, 10, -4 },
{ 45131, 10, -4 },
{ 4835, 10, -4 },
{ -40427, 10, -4 },
{ -45427, 10, -4 },
{ 6898, 10, -4 },
{ -467, 10, -3 },
{ -10501, 10, -4 },
{ -15882, 10, -4 },
{ -3283, 10, -3 },
{ 17209, 10, -4 },
{ -6732, 10, -4 },
{ 26313, 10, -4 },
{ 44612, 10, -4 },
{ -30427, 10, -4 },
{ 60089, 10, -4 },
{ -16237, 10, -4 },
{ -50427, 10, -4 },
{ 27393, 10, -4 },
{ 36542, 10, -4 },
{ 24652, 10, -4 },
{ 19271, 10, -4 },
{ -35427, 10, -4 },
{ -45427, 10, -4 },
{ -18299, 10, -4 },
{ 34157, 10, -4 },
{ 28776, 10, -4 },
{ 36219, 10, -4 },
{ -34915, 10, -4 },
{ -40221, 10, -4 },
{ -4802, 10, -3 },
{ -19534, 10, -4 },
{ -44691, 10, -4 },
{ -16678, 10, -4 },
{ -22001, 10, -4 },
{ 12572, 10, -4 },
{ -203, 10, -2 },
{ -259, 10, -2 },
{ 4363, 10, -4 },
{ 2505, 10, -3 },
{ 32849, 10, -4 },
{ -30726, 10, -4 },
{ -33202, 10, -4 },
{ -10028, 10, -4 },
{ -24109, 10, -4 },
{ -17454, 10, -4 },
{ -58163, 10, -4 },
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{ -62016, 10, -4 },
{ -54589, 10, -4 },
{ -47244, 10, -4 },
{ -42455, 10, -4 },
{ 1507, 10, -4 },
{ 683, 10, -3 },
{ 18977, 10, -4 },
{ 21018, 10, -4 },
{ 47634, 10, -4 },
{ 3557, 10, -4 },
{ -40427, 10, -4 },
{ -10866, 10, -4 },
{ -5543, 10, -4 },
{ -17808, 10, -4 },
{ -9989, 10, -4 },
{ -13956, 10, -4 },
{ -36971, 10, -4 },
{ -37445, 10, -4 },
{ -2869, 10, -3 },
{ -54368, 10, -4 },
{ -535, 10, -4 },
{ -5858, 10, -4 },
{ 2064, 10, -3 },
{ 50285, 10, -4 },
{ -24227, 10, -4 },
{ 60706, 10, -4 },
{ 66259, 10, -4 },
{ 59474, 10, -4 },
{ -22434, 10, -4 },
{ -17111, 10, -4 },
{ -56627, 10, -4 },
{ 22389, 10, -4 },
{ 37212, 10, -4 },
{ 11, 10, -1 },
{ 18172, 10, -4 },
{ 23373, 10, -4 },
{ 14656, 10, -4 },
{ -32327, 10, -4 },
{ -48527, 10, -4 },
{ 2835, 10, -4 },
{ -4337, 10, -4 },
{ -12103, 10, -4 },
{ -17426, 10, -4 },
{ 38772, 10, -4 },
{ 30054, 10, -4 },
{ 42112, 10, -4 },
{ -29083, 10, -4 },
{ -32419, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
17,
19,
22,
23,
24,
30,
30,
31,
31,
37,
37,
38,
38,
39,
41,
43,
49,
49,
51,
52,
53,
56,
57,
59,
60,
61,
64,
65
},
aid2 {
39,
40,
42,
43,
7,
8,
11,
9,
10,
37,
40,
38,
42,
39,
51,
43,
53,
52,
14,
56,
59,
60,
57,
58,
61,
62,
58,
64,
65,
62,
66,
66
}
}
}
}
}
},
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 { 159, 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 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 25
},
{
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 '00000371F07FF800000000000000000000000000000162C000003060
C000000000005801FE00001E00100000000D28C19E043EC0F3CD9000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
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)-2,6-diamino-N-[(1R)-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1
S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-
indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(1-methylindol-3-yl
)methyl]-2-oxo-ethyl]hexanamide"
},
{
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)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2
S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3
-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1
-methyl-3-indolyl)-1-oxopropan-2-yl]hexanamide"
},
{
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)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopent
an-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo
propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-methylindol-3-yl)-1-o
xopropan-2-yl]hexanamide"
},
{
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)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2
S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3
-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1
-methylindol-3-yl)-1-oxopropan-2-yl]hexanamide"
},
{
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)-2,6-bis(azanyl)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-
[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidany
lidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]
-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1-methylindol-3-yl)-1-oxidanyl
idene-propan-2-yl]hexanamide"
},
{
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)-2,6-diamino-N-[(1R)-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1
S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-
indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-[(1-methyli
ndol-3-yl)methyl]ethyl]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C50H68N10O6/c1-30(2)23-39(45(53)61)55-47(63)40(24
-31(3)4)57-49(65)42(26-33-28-54-38-20-11-9-17-35(33)38)59-48(64)41(25-32-15-7-
6-8-16-32)58-50(66)43(56-46(62)37(52)19-13-14-22-51)27-34-29-60(5)44-21-12-10-
18-36(34)44/h6-12,15-18,20-21,28-31,37,39-43,54H,13-14,19,22-27,51-52H2,1-5H3,
(H2,53,61)(H,55,63)(H,56,62)(H,57,65)(H,58,66)(H,59,64)/t37-,39-,40-,41-,42+,4
3+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AHWBBFQVXUUXQV-KBWIMFBDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "904.53232993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C50H68N10O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "905.1"
},
{
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)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)N
C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CN(C5=CC=CC=C54)C)NC(=O)C(CCCCN)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)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CN
C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CN(C5=CC=CC=C54)C)NC(=O
)[C@H](CCCCN)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 { 261, 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 "904.53232993"
}
},
count {
heavy-atom 66,
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
}
}
}