PC-Compounds ::= {
{
id {
id cid 49802583
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
5,
5,
6,
7,
8,
9,
9,
10,
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,
24,
24,
25,
25,
25,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
42,
43,
43,
44,
44,
46,
46,
47,
47,
48,
48,
50,
51,
51,
52,
53,
53
},
aid2 {
26,
29,
35,
78,
33,
41,
84,
41,
42,
45,
49,
87,
50,
52,
21,
29,
57,
27,
28,
61,
25,
33,
62,
26,
32,
65,
30,
42,
71,
46,
50,
83,
45,
85,
86,
51,
52,
90,
53,
93,
94,
22,
26,
54,
23,
55,
56,
24,
28,
27,
34,
29,
35,
58,
36,
59,
31,
33,
60,
37,
63,
64,
38,
41,
66,
39,
67,
68,
69,
40,
70,
43,
44,
45,
72,
73,
40,
74,
75,
46,
47,
76,
48,
77,
79,
80,
49,
81,
49,
82,
51,
88,
89,
53,
91,
92
},
order {
double,
double,
single,
single,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 12,
top 22,
bottom 26,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 14,
top 35,
bottom 29,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 16,
top 31,
bottom 33,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 15,
top 38,
bottom 41,
below 66,
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
},
conformers {
{
x {
{ 76853, 10, -4 },
{ 59924, 10, -4 },
{ 85708, 10, -4 },
{ 79029, 10, -4 },
{ 112886, 10, -4 },
{ 109315, 10, -4 },
{ 82136, 10, -4 },
{ 10978, 10, -3 },
{ 26067, 10, -4 },
{ 84777, 10, -4 },
{ 120811, 10, -4 },
{ 76388, 10, -4 },
{ 60389, 10, -4 },
{ 66137, 10, -4 },
{ 89744, 10, -4 },
{ 65672, 10, -4 },
{ 88349, 10, -4 },
{ 96888, 10, -4 },
{ 104347, 10, -4 },
{ 127024, 10, -4 },
{ 73281, 10, -4 },
{ 63496, 10, -4 },
{ 60389, 10, -4 },
{ 50927, 10, -4 },
{ 72816, 10, -4 },
{ 79959, 10, -4 },
{ 50927, 10, -4 },
{ 66225, 10, -4 },
{ 69709, 10, -4 },
{ 62566, 10, -4 },
{ 5278, 10, -3 },
{ 96423, 10, -4 },
{ 69244, 10, -4 },
{ 42267, 10, -4 },
{ 82601, 10, -4 },
{ 42267, 10, -4 },
{ 46102, 10, -4 },
{ 93316, 10, -4 },
{ 33607, 10, -4 },
{ 33607, 10, -4 },
{ 106208, 10, -4 },
{ 75457, 10, -4 },
{ 49209, 10, -4 },
{ 36317, 10, -4 },
{ 99995, 10, -4 },
{ 78564, 10, -4 },
{ 4253, 10, -3 },
{ 29639, 10, -4 },
{ 32745, 10, -4 },
{ 91456, 10, -4 },
{ 101241, 10, -4 },
{ 114132, 10, -4 },
{ 117239, 10, -4 },
{ 79348, 10, -4 },
{ 6329, 10, -3 },
{ 57358, 10, -4 },
{ 82454, 10, -4 },
{ 74742, 10, -4 },
{ 72425, 10, -4 },
{ 68632, 10, -4 },
{ 62315, 10, -4 },
{ 60071, 10, -4 },
{ 47517, 10, -4 },
{ 55093, 10, -4 },
{ 91671, 10, -4 },
{ 98349, 10, -4 },
{ 42267, 10, -4 },
{ 82806, 10, -4 },
{ 88739, 10, -4 },
{ 42267, 10, -4 },
{ 61532, 10, -4 },
{ 87847, 10, -4 },
{ 89491, 10, -4 },
{ 28237, 10, -4 },
{ 28237, 10, -4 },
{ 55275, 10, -4 },
{ 34391, 10, -4 },
{ 91774, 10, -4 },
{ 78358, 10, -4 },
{ 72426, 10, -4 },
{ 44456, 10, -4 },
{ 23572, 10, -4 },
{ 9249, 10, -3 },
{ 118953, 10, -4 },
{ 101029, 10, -4 },
{ 90821, 10, -4 },
{ 2, 10, 0 },
{ 101446, 10, -4 },
{ 107379, 10, -4 },
{ 100207, 10, -4 },
{ 117033, 10, -4 },
{ 111101, 10, -4 },
{ 12895, 10, -3 },
{ 131165, 10, -4 }
},
y {
{ -5229, 10, -3 },
{ -20455, 10, -4 },
{ 2679, 10, -4 },
{ 10122, 10, -4 },
{ -53546, 10, -4 },
{ -36598, 10, -4 },
{ 19628, 10, -4 },
{ -63051, 10, -4 },
{ 43213, 10, -4 },
{ 55586, 10, -4 },
{ 5433, 10, -3 },
{ -25836, 10, -4 },
{ -63004, 10, -4 },
{ -1445, 10, -4 },
{ -40722, 10, -4 },
{ 25008, 10, -4 },
{ 38638, 10, -4 },
{ -74619, 10, -4 },
{ 59711, 10, -4 },
{ 7334, 10, -3 },
{ -35342, 10, -4 },
{ -37404, 10, -4 },
{ -46909, 10, -4 },
{ -49956, 10, -4 },
{ -8888, 10, -4 },
{ -42784, 10, -4 },
{ -59956, 10, -4 },
{ -54956, 10, -4 },
{ -18393, 10, -4 },
{ 15503, 10, -4 },
{ 13441, 10, -4 },
{ -48165, 10, -4 },
{ 806, 10, -3 },
{ -44956, 10, -4 },
{ -6826, 10, -4 },
{ -64956, 10, -4 },
{ 20884, 10, -4 },
{ -5767, 10, -3 },
{ -49956, 10, -4 },
{ -59956, 10, -4 },
{ -46103, 10, -4 },
{ 27071, 10, -4 },
{ 30389, 10, -4 },
{ 18822, 10, -4 },
{ -65114, 10, -4 },
{ 36576, 10, -4 },
{ 37832, 10, -4 },
{ 26265, 10, -4 },
{ 3577, 10, -3 },
{ 48143, 10, -4 },
{ 50205, 10, -4 },
{ 61773, 10, -4 },
{ 71278, 10, -4 },
{ -34063, 10, -4 },
{ -31207, 10, -4 },
{ -3653, 10, -3 },
{ -24558, 10, -4 },
{ -2995, 10, -4 },
{ -54956, 10, -4 },
{ 16782, 10, -4 },
{ -68897, 10, -4 },
{ -2724, 10, -4 },
{ 10165, 10, -4 },
{ 7688, 10, -4 },
{ -34829, 10, -4 },
{ -42272, 10, -4 },
{ -38756, 10, -4 },
{ -13022, 10, -4 },
{ -7699, 10, -4 },
{ -71156, 10, -4 },
{ 29623, 10, -4 },
{ -5475, 10, -3 },
{ -6255, 10, -3 },
{ -46856, 10, -4 },
{ -63056, 10, -4 },
{ 31668, 10, -4 },
{ 12929, 10, -4 },
{ 3958, 10, -4 },
{ 42772, 10, -4 },
{ 37449, 10, -4 },
{ 43726, 10, -4 },
{ 24986, 10, -4 },
{ 34023, 10, -4 },
{ -52268, 10, -4 },
{ -79233, 10, -4 },
{ -75897, 10, -4 },
{ 41934, 10, -4 },
{ 44009, 10, -4 },
{ 49332, 10, -4 },
{ 64325, 10, -4 },
{ 77475, 10, -4 },
{ 72152, 10, -4 },
{ 79233, 10, -4 },
{ 68726, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
21,
23,
23,
24,
24,
25,
27,
30,
32,
34,
36,
37,
37,
39,
43,
44,
47,
48
},
aid2 {
27,
28,
12,
24,
28,
27,
34,
14,
36,
16,
15,
39,
40,
43,
44,
40,
47,
48,
49,
49
}
}
}
}
}
},
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 { 133, 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 12
},
{
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 20
},
{
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
0000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122
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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-amin
oacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3
-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-amin
o-1-oxoethyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-
oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]am
ino]-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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydr
oxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)p
ropanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-amin
oacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3
-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[2-(2-azanyl
ethanoylamino)ethanoylamino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]
-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-(glycyla
mino)acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-
propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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/C33H41N9O11/c34-12-27(46)37-14-28(47)38-15-29(48)
39-22(9-17-5-7-19(44)8-6-17)30(49)42-25(16-43)32(51)40-23(31(50)41-24(33(52)53
)11-26(35)45)10-18-13-36-21-4-2-1-3-20(18)21/h1-8,13,22-25,36,43-44H,9-12,14-1
6,34H2,(H2,35,45)(H,37,46)(H,38,47)(H,39,48)(H,40,51)(H,41,50)(H,42,49)(H,52,5
3)/t22-,23-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OQUVQDXWFIGCDN-QORCZRPOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -56, 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 "739.29255316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H41N9O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "739.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)
NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)CN"
},
{
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 { 337, 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 "739.29255316"
}
},
count {
heavy-atom 53,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}