PC-Compounds ::= {
{
id {
id cid 71571546
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
5,
6,
7,
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,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
44,
44,
45,
45,
45,
46,
46,
47,
48,
48,
49,
49,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56
},
aid2 {
20,
22,
26,
32,
36,
100,
36,
43,
50,
113,
16,
19,
20,
22,
25,
67,
21,
26,
68,
24,
32,
75,
30,
43,
85,
35,
46,
95,
39,
107,
108,
17,
22,
57,
18,
58,
59,
19,
60,
61,
62,
63,
21,
23,
64,
28,
65,
66,
26,
27,
69,
29,
36,
70,
33,
34,
71,
37,
38,
35,
72,
73,
31,
32,
74,
40,
41,
76,
77,
78,
79,
80,
81,
82,
44,
48,
83,
49,
84,
42,
43,
86,
87,
88,
89,
90,
91,
92,
45,
93,
94,
47,
96,
51,
52,
97,
47,
53,
54,
50,
98,
50,
99,
101,
102,
103,
104,
105,
106,
55,
109,
56,
110,
56,
111,
112
},
order {
double,
double,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 9,
top 17,
bottom 22,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 23,
bottom 20,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 12,
top 27,
bottom 26,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 29,
bottom 36,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 13,
top 31,
bottom 32,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 42,
bottom 43,
below 86,
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
},
conformers {
{
x {
{ 85625, 10, -4 },
{ 77619, 10, -4 },
{ 82535, 10, -4 },
{ 79956, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 4392, 10, -3 },
{ 138644, 10, -4 },
{ 98497, 10, -4 },
{ 77619, 10, -4 },
{ 99008, 10, -4 },
{ 76354, 10, -4 },
{ 60393, 10, -4 },
{ 46783, 10, -4 },
{ 3774, 10, -3 },
{ 92619, 10, -4 },
{ 98497, 10, -4 },
{ 108007, 10, -4 },
{ 108007, 10, -4 },
{ 95406, 10, -4 },
{ 102098, 10, -4 },
{ 82619, 10, -4 },
{ 111879, 10, -4 },
{ 86136, 10, -4 },
{ 67619, 10, -4 },
{ 89226, 10, -4 },
{ 92827, 10, -4 },
{ 118571, 10, -4 },
{ 62619, 10, -4 },
{ 63483, 10, -4 },
{ 56792, 10, -4 },
{ 73264, 10, -4 },
{ 89737, 10, -4 },
{ 102609, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 11548, 10, -3 },
{ 128352, 10, -4 },
{ 47521, 10, -4 },
{ 4701, 10, -3 },
{ 59882, 10, -4 },
{ 54212, 10, -4 },
{ 50611, 10, -4 },
{ 46783, 10, -4 },
{ 51122, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 122172, 10, -4 },
{ 135043, 10, -4 },
{ 131953, 10, -4 },
{ 57814, 10, -4 },
{ 41341, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89804, 10, -4 },
{ 93127, 10, -4 },
{ 101018, 10, -4 },
{ 109296, 10, -4 },
{ 114173, 10, -4 },
{ 114173, 10, -4 },
{ 109296, 10, -4 },
{ 106246, 10, -4 },
{ 109557, 10, -4 },
{ 117137, 10, -4 },
{ 80719, 10, -4 },
{ 103156, 10, -4 },
{ 81987, 10, -4 },
{ 70719, 10, -4 },
{ 86763, 10, -4 },
{ 61542, 10, -4 },
{ 68445, 10, -4 },
{ 67632, 10, -4 },
{ 72206, 10, -4 },
{ 52643, 10, -4 },
{ 95634, 10, -4 },
{ 87821, 10, -4 },
{ 83841, 10, -4 },
{ 10132, 10, -3 },
{ 108673, 10, -4 },
{ 103898, 10, -4 },
{ 109416, 10, -4 },
{ 130268, 10, -4 },
{ 64541, 10, -4 },
{ 43372, 10, -4 },
{ 48299, 10, -4 },
{ 40946, 10, -4 },
{ 45721, 10, -4 },
{ 53985, 10, -4 },
{ 61798, 10, -4 },
{ 65778, 10, -4 },
{ 58029, 10, -4 },
{ 59687, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 57187, 10, -4 },
{ 120256, 10, -4 },
{ 141108, 10, -4 },
{ 64519, 10, -4 },
{ 62421, 10, -4 },
{ 61962, 10, -4 },
{ 53206, 10, -4 },
{ 4263, 10, -3 },
{ 35276, 10, -4 },
{ 40052, 10, -4 },
{ 35824, 10, -4 },
{ 33591, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 144709, 10, -4 }
},
y {
{ -17327, 10, -4 },
{ -28347, 10, -4 },
{ -7817, 10, -4 },
{ 28147, 10, -4 },
{ -28347, 10, -4 },
{ -37007, 10, -4 },
{ 26952, 10, -4 },
{ 15672, 10, -4 },
{ -28917, 10, -4 },
{ -45667, 10, -4 },
{ -2464, 10, -4 },
{ 11205, 10, -4 },
{ 32305, 10, -4 },
{ -62375, 10, -4 },
{ 45974, 10, -4 },
{ -37007, 10, -4 },
{ -45097, 10, -4 },
{ -42007, 10, -4 },
{ -32007, 10, -4 },
{ -19406, 10, -4 },
{ -11975, 10, -4 },
{ -37007, 10, -4 },
{ -14054, 10, -4 },
{ 9125, 10, -4 },
{ -45667, 10, -4 },
{ -385, 10, -4 },
{ 16557, 10, -4 },
{ -6622, 10, -4 },
{ -54327, 10, -4 },
{ 22794, 10, -4 },
{ 15363, 10, -4 },
{ 20715, 10, -4 },
{ 26068, 10, -4 },
{ 14478, 10, -4 },
{ -54327, 10, -4 },
{ -37007, 10, -4 },
{ 2888, 10, -4 },
{ -8702, 10, -4 },
{ 43894, 10, -4 },
{ 17442, 10, -4 },
{ 5852, 10, -4 },
{ 51326, 10, -4 },
{ 34384, 10, -4 },
{ -4628, 10, -3 },
{ 60836, 10, -4 },
{ -59327, 10, -4 },
{ -49327, 10, -4 },
{ 1032, 10, -3 },
{ -127, 10, -3 },
{ 824, 10, -3 },
{ 68268, 10, -4 },
{ 62916, 10, -4 },
{ -64327, 10, -4 },
{ -44327, 10, -4 },
{ -59327, 10, -4 },
{ -49327, 10, -4 },
{ -31483, 10, -4 },
{ -48197, 10, -4 },
{ -50761, 10, -4 },
{ -48072, 10, -4 },
{ -41359, 10, -4 },
{ -32655, 10, -4 },
{ -25942, 10, -4 },
{ -7367, 10, -4 },
{ -19802, 10, -4 },
{ -17339, 10, -4 },
{ -51037, 10, -4 },
{ 2143, 10, -4 },
{ 4518, 10, -4 },
{ -40298, 10, -4 },
{ 17846, 10, -4 },
{ -60433, 10, -4 },
{ -56448, 10, -4 },
{ 27402, 10, -4 },
{ 6597, 10, -4 },
{ 10755, 10, -4 },
{ 27983, 10, -4 },
{ 31964, 10, -4 },
{ 24152, 10, -4 },
{ 8413, 10, -4 },
{ 13189, 10, -4 },
{ 20542, 10, -4 },
{ 4177, 10, -4 },
{ -14598, 10, -4 },
{ 36912, 10, -4 },
{ 39287, 10, -4 },
{ 23506, 10, -4 },
{ 18731, 10, -4 },
{ 11377, 10, -4 },
{ 3936, 10, -4 },
{ -44, 10, -4 },
{ 7768, 10, -4 },
{ 4644, 10, -3 },
{ 54237, 10, -4 },
{ -68268, 10, -4 },
{ -40387, 10, -4 },
{ 59548, 10, -4 },
{ 16216, 10, -4 },
{ -2559, 10, -4 },
{ -22977, 10, -4 },
{ 64119, 10, -4 },
{ 72876, 10, -4 },
{ 72417, 10, -4 },
{ 6898, 10, -3 },
{ 64205, 10, -4 },
{ 56851, 10, -4 },
{ 5187, 10, -3 },
{ 41366, 10, -4 },
{ -70527, 10, -4 },
{ -38128, 10, -4 },
{ -62427, 10, -4 },
{ -46228, 10, -4 },
{ 14383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
21,
24,
25,
28,
28,
30,
35,
37,
38,
39,
44,
46,
46,
47,
48,
49,
53,
54,
55
},
aid2 {
35,
46,
22,
11,
12,
10,
37,
38,
13,
44,
48,
49,
15,
47,
47,
53,
54,
50,
50,
55,
56,
56
}
}
}
}
}
},
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 { 137, 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 9
},
{
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 8
},
{
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 18
},
{
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 '00000371F07FBC00000000000000000000000000000162C000003060
0000000000005801F400001E00100800000D2CC19E0432CEF3C99200A80325F25C008280202122
200899A1BE6C980A66F2C2D1B394700864D611D8D807BCC9E08E20000000000200004000000000
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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4
-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(
4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propa
noic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-
4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]ami
no]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-in
dol-2-yl)propanoic 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)-1-[(2S)-2-[[(2S)
-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbuta
noyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2
-carbonyl]amino]-3-(1H-indol-2-yl)propanoic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4
-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-h
ydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoi
c 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-
4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-
(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-2-yl)pro
panoic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4
-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(
4-hydroxyphenyl)propanoyl]prolyl]amino]-3-(1H-indol-2-yl)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/C41H57N7O8/c1-22(2)18-29(42)36(50)46-35(24(5)6)39
(53)47-34(23(3)4)38(52)44-31(19-25-13-15-28(49)16-14-25)40(54)48-17-9-12-33(48
)37(51)45-32(41(55)56)21-27-20-26-10-7-8-11-30(26)43-27/h7-8,10-11,13-16,20,22
-24,29,31-35,43,49H,9,12,17-19,21,42H2,1-6H3,(H,44,52)(H,45,51)(H,46,50)(H,47,
53)(H,55,56)/t29-,31-,32-,33-,34-,35-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQWXARYGPROKDX-LXOXETEGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "775.42686180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H57N7O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "775.9"
},
{
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(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)
O)C(=O)N2CCCC2C(=O)NC(CC3=CC4=CC=CC=C4N3)C(=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](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[
C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC4=CC=CC=C4N3)C(=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 { 236, 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 "775.42686180"
}
},
count {
heavy-atom 56,
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
}
}
}