PC-Compounds ::= {
{
id {
id cid 70423111
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
7,
8,
8,
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,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
43,
43,
44,
45,
45,
46,
46,
47,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
60,
61,
61,
62
},
aid2 {
27,
32,
20,
25,
27,
28,
42,
51,
42,
48,
106,
47,
19,
20,
27,
16,
25,
69,
21,
42,
79,
33,
34,
81,
28,
47,
83,
29,
96,
97,
17,
20,
63,
18,
64,
65,
22,
66,
67,
24,
28,
68,
23,
25,
70,
29,
71,
72,
26,
73,
74,
31,
75,
76,
30,
34,
77,
78,
33,
35,
39,
40,
36,
37,
38,
41,
80,
43,
82,
84,
85,
86,
87,
88,
89,
90,
91,
92,
45,
93,
46,
94,
44,
95,
44,
98,
99,
48,
100,
48,
101,
49,
50,
102,
103,
53,
54,
52,
104,
105,
57,
58,
55,
107,
56,
108,
59,
109,
59,
110,
60,
111,
61,
112,
113,
62,
114,
62,
115,
116
},
order {
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,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 11,
top 17,
bottom 20,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 24,
bottom 28,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 12,
top 23,
bottom 25,
below 70,
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,
110,
111,
112,
113,
114,
115,
116
},
conformers {
{
x {
{ 91991, 10, -4 },
{ 66207, 10, -4 },
{ 96028, 10, -4 },
{ 95562, 10, -4 },
{ 85312, 10, -4 },
{ 106278, 10, -4 },
{ 102706, 10, -4 },
{ 24615, 10, -4 },
{ 8174, 10, -3 },
{ 79099, 10, -4 },
{ 79564, 10, -4 },
{ 89814, 10, -4 },
{ 70244, 10, -4 },
{ 68849, 10, -4 },
{ 121811, 10, -4 },
{ 82671, 10, -4 },
{ 92456, 10, -4 },
{ 99134, 10, -4 },
{ 7242, 10, -3 },
{ 75992, 10, -4 },
{ 83136, 10, -4 },
{ 108919, 10, -4 },
{ 73351, 10, -4 },
{ 62636, 10, -4 },
{ 86243, 10, -4 },
{ 70244, 10, -4 },
{ 88884, 10, -4 },
{ 75527, 10, -4 },
{ 112026, 10, -4 },
{ 60782, 10, -4 },
{ 5313, 10, -3 },
{ 101776, 10, -4 },
{ 60782, 10, -4 },
{ 7608, 10, -3 },
{ 52122, 10, -4 },
{ 111561, 10, -4 },
{ 99713, 10, -4 },
{ 103838, 10, -4 },
{ 51068, 10, -4 },
{ 45687, 10, -4 },
{ 52122, 10, -4 },
{ 99599, 10, -4 },
{ 43462, 10, -4 },
{ 43462, 10, -4 },
{ 41563, 10, -4 },
{ 36182, 10, -4 },
{ 71955, 10, -4 },
{ 3412, 10, -3 },
{ 65277, 10, -4 },
{ 68384, 10, -4 },
{ 116063, 10, -4 },
{ 122741, 10, -4 },
{ 78169, 10, -4 },
{ 61705, 10, -4 },
{ 81275, 10, -4 },
{ 64812, 10, -4 },
{ 132526, 10, -4 },
{ 119635, 10, -4 },
{ 74597, 10, -4 },
{ 139205, 10, -4 },
{ 126313, 10, -4 },
{ 136098, 10, -4 },
{ 76604, 10, -4 },
{ 97719, 10, -4 },
{ 90143, 10, -4 },
{ 93871, 10, -4 },
{ 101447, 10, -4 },
{ 78487, 10, -4 },
{ 73497, 10, -4 },
{ 89203, 10, -4 },
{ 109125, 10, -4 },
{ 115058, 10, -4 },
{ 73145, 10, -4 },
{ 67213, 10, -4 },
{ 5881, 10, -3 },
{ 62971, 10, -4 },
{ 11182, 10, -3 },
{ 105888, 10, -4 },
{ 87888, 10, -4 },
{ 8228, 10, -3 },
{ 7217, 10, -3 },
{ 52122, 10, -4 },
{ 62956, 10, -4 },
{ 112839, 10, -4 },
{ 117628, 10, -4 },
{ 110282, 10, -4 },
{ 10578, 10, -3 },
{ 98435, 10, -4 },
{ 93647, 10, -4 },
{ 97771, 10, -4 },
{ 105116, 10, -4 },
{ 109905, 10, -4 },
{ 55683, 10, -4 },
{ 46966, 10, -4 },
{ 52122, 10, -4 },
{ 123737, 10, -4 },
{ 125952, 10, -4 },
{ 38092, 10, -4 },
{ 38092, 10, -4 },
{ 40284, 10, -4 },
{ 31567, 10, -4 },
{ 59808, 10, -4 },
{ 61451, 10, -4 },
{ 121327, 10, -4 },
{ 11375, 10, -3 },
{ 2, 10, 0 },
{ 82309, 10, -4 },
{ 55638, 10, -4 },
{ 87342, 10, -4 },
{ 60671, 10, -4 },
{ 134453, 10, -4 },
{ 113568, 10, -4 },
{ 76523, 10, -4 },
{ 145272, 10, -4 },
{ 124387, 10, -4 },
{ 140239, 10, -4 }
},
y {
{ 15917, 10, -4 },
{ -7218, 10, -4 },
{ -27484, 10, -4 },
{ -1031, 10, -4 },
{ 2336, 10, -3 },
{ -51876, 10, -4 },
{ -34928, 10, -4 },
{ 22157, 10, -4 },
{ 40308, 10, -4 },
{ 435, 10, -3 },
{ -22104, 10, -4 },
{ -46495, 10, -4 },
{ -66714, 10, -4 },
{ 28741, 10, -4 },
{ -435, 10, -3 },
{ -12598, 10, -4 },
{ -10536, 10, -4 },
{ -17979, 10, -4 },
{ 11793, 10, -4 },
{ -5155, 10, -4 },
{ -39052, 10, -4 },
{ -15917, 10, -4 },
{ -41114, 10, -4 },
{ 9731, 10, -4 },
{ -29547, 10, -4 },
{ -50619, 10, -4 },
{ 6412, 10, -4 },
{ 21298, 10, -4 },
{ -6412, 10, -4 },
{ -53667, 10, -4 },
{ 12837, 10, -4 },
{ 17979, 10, -4 },
{ -63667, 10, -4 },
{ -58667, 10, -4 },
{ -48667, 10, -4 },
{ 20042, 10, -4 },
{ 27764, 10, -4 },
{ 8194, 10, -4 },
{ 22622, 10, -4 },
{ 6159, 10, -4 },
{ -68667, 10, -4 },
{ -44433, 10, -4 },
{ -53667, 10, -4 },
{ -63667, 10, -4 },
{ 25729, 10, -4 },
{ 9265, 10, -4 },
{ 38246, 10, -4 },
{ 1905, 10, -3 },
{ 45689, 10, -4 },
{ 55194, 10, -4 },
{ -49814, 10, -4 },
{ -57257, 10, -4 },
{ 57257, 10, -4 },
{ 62637, 10, -4 },
{ 66762, 10, -4 },
{ 72143, 10, -4 },
{ -55194, 10, -4 },
{ -66762, 10, -4 },
{ 74205, 10, -4 },
{ -62637, 10, -4 },
{ -74205, 10, -4 },
{ -72143, 10, -4 },
{ -13877, 10, -4 },
{ -726, 10, -3 },
{ -4784, 10, -4 },
{ -21256, 10, -4 },
{ -23732, 10, -4 },
{ 13071, 10, -4 },
{ -23382, 10, -4 },
{ -37773, 10, -4 },
{ -22114, 10, -4 },
{ -16791, 10, -4 },
{ -34918, 10, -4 },
{ -40241, 10, -4 },
{ 4852, 10, -4 },
{ 15922, 10, -4 },
{ -215, 10, -4 },
{ -5538, 10, -4 },
{ -52388, 10, -4 },
{ -58667, 10, -4 },
{ -72607, 10, -4 },
{ -42467, 10, -4 },
{ 30668, 10, -4 },
{ 13975, 10, -4 },
{ 2132, 10, -3 },
{ 26108, 10, -4 },
{ 29043, 10, -4 },
{ 33831, 10, -4 },
{ 26486, 10, -4 },
{ 6916, 10, -4 },
{ 2128, 10, -4 },
{ 9473, 10, -4 },
{ 26763, 10, -4 },
{ 92, 10, -4 },
{ -74867, 10, -4 },
{ 1543, 10, -4 },
{ -8964, 10, -4 },
{ -50567, 10, -4 },
{ -66767, 10, -4 },
{ 31796, 10, -4 },
{ 5125, 10, -4 },
{ 48609, 10, -4 },
{ 4081, 10, -3 },
{ -46537, 10, -4 },
{ -44061, 10, -4 },
{ 18016, 10, -4 },
{ 52642, 10, -4 },
{ 61359, 10, -4 },
{ 6804, 10, -3 },
{ 76757, 10, -4 },
{ -49301, 10, -4 },
{ -6804, 10, -3 },
{ 80098, 10, -4 },
{ -61359, 10, -4 },
{ -80098, 10, -4 },
{ -76757, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
16,
19,
21,
26,
26,
30,
30,
31,
31,
33,
35,
39,
40,
41,
43,
45,
46,
50,
50,
52,
52,
53,
54,
55,
56,
57,
58,
60,
61
},
aid2 {
33,
34,
11,
10,
12,
30,
34,
33,
35,
39,
40,
41,
43,
45,
46,
44,
44,
48,
48,
53,
54,
57,
58,
55,
56,
59,
59,
60,
61,
62,
62
}
}
}
}
}
},
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 6
},
{
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 21
},
{
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
C180000000005801F400001E00100800000C6CE19E063ECEF3C99600A80335775C008280203122
2008D9A1BE6C990866F2C2B5BB9C700864D631C8F80798C9E08EA0000000000200004000000000
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 "tert-butyl
N-[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoy
l]amino]hexanoyl]-N-[(1S)-1-[(4-hydroxyphenyl)methyl]-2-oxo-2-[(2-phenylacetyl
)amino]ethyl]carbamate"
},
{
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 "N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-(phenyl
methoxycarbonylamino)propyl]amino]-1-oxohexyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-o
xo-1-[(1-oxo-2-phenylethyl)amino]propan-2-yl]carbamic acid tert-butyl ester"
},
{
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 "tert-butyl
N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phe
nylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-h
ydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate"
},
{
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 "tert-butyl
N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop
anoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)ami
no]propan-2-yl]carbamate"
},
{
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 "tert-butyl
N-[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)pro
panoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-(2-phenyl
ethanoylamino)propan-2-yl]carbamate"
},
{
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 "N-[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-
indol-3-yl)propanoyl]amino]hexanoyl]-N-[(1S)-1-(4-hydroxybenzyl)-2-keto-2-[(2-
phenylacetyl)amino]ethyl]carbamic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C47H54N6O9/c1-47(2,3)62-46(60)53(40(26-32-21-23-3
5(54)24-22-32)43(57)52-41(55)27-31-14-6-4-7-15-31)44(58)38(20-12-13-25-48)50-4
2(56)39(28-34-29-49-37-19-11-10-18-36(34)37)51-45(59)61-30-33-16-8-5-9-17-33/h
4-11,14-19,21-24,29,38-40,49,54H,12-13,20,25-28,30,48H2,1-3H3,(H,50,56)(H,51,5
9)(H,52,55,57)/t38-,39-,40-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OSSYRYOEIJFKMO-MXVPUGLGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 61, 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 "846.39522732"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H54N6O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "847.0"
},
{
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)(C)OC(=O)N(C(CC1=CC=C(C=C1)O)C(=O)NC(=O)CC2=CC=CC=C2)
C(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5"
},
{
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)OC(=O)N([C@@H](CC1=CC=C(C=C1)O)C(=O)NC(=O)CC2=CC=C
C=C2)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5"
},
{
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 { 222, 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 "846.39522732"
}
},
count {
heavy-atom 62,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}