PC-Compounds ::= {
{
id {
id cid 71443879
},
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
},
element {
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,
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,
19,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
37,
37,
38,
39,
40,
40,
41,
41,
42,
43,
43,
44,
45,
45,
45
},
aid2 {
19,
20,
27,
28,
35,
42,
15,
18,
19,
20,
23,
56,
21,
28,
60,
27,
74,
75,
32,
35,
77,
31,
80,
81,
33,
42,
82,
38,
39,
84,
16,
20,
46,
17,
47,
48,
18,
49,
50,
51,
52,
21,
22,
53,
24,
54,
55,
25,
27,
57,
26,
58,
59,
29,
30,
61,
31,
62,
63,
32,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
34,
35,
76,
36,
78,
79,
37,
39,
38,
40,
41,
83,
43,
85,
44,
86,
45,
44,
87,
88,
89,
90,
91
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 7,
top 16,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 22,
bottom 19,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 25,
bottom 27,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 13,
top 34,
bottom 35,
below 76,
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
},
conformers {
{
x {
{ 72601, 10, -4 },
{ 75456, 10, -4 },
{ 70563, 10, -4 },
{ 53496, 10, -4 },
{ 83316, 10, -4 },
{ 89995, 10, -4 },
{ 56137, 10, -4 },
{ 68438, 10, -4 },
{ 66388, 10, -4 },
{ 87786, 10, -4 },
{ 66853, 10, -4 },
{ 24141, 10, -4 },
{ 77103, 10, -4 },
{ 57533, 10, -4 },
{ 58233, 10, -4 },
{ 49582, 10, -4 },
{ 42139, 10, -4 },
{ 4619, 10, -3 },
{ 62816, 10, -4 },
{ 67376, 10, -4 },
{ 59709, 10, -4 },
{ 49924, 10, -4 },
{ 77581, 10, -4 },
{ 46817, 10, -4 },
{ 85661, 10, -4 },
{ 37032, 10, -4 },
{ 78643, 10, -4 },
{ 63281, 10, -4 },
{ 94803, 10, -4 },
{ 84598, 10, -4 },
{ 33926, 10, -4 },
{ 69959, 10, -4 },
{ 70424, 10, -4 },
{ 60639, 10, -4 },
{ 73531, 10, -4 },
{ 57533, 10, -4 },
{ 48071, 10, -4 },
{ 48071, 10, -4 },
{ 63369, 10, -4 },
{ 3941, 10, -3 },
{ 3941, 10, -3 },
{ 86888, 10, -4 },
{ 3075, 10, -3 },
{ 3075, 10, -3 },
{ 93566, 10, -4 },
{ 63045, 10, -4 },
{ 53235, 10, -4 },
{ 44981, 10, -4 },
{ 38503, 10, -4 },
{ 36764, 10, -4 },
{ 4029, 10, -3 },
{ 47469, 10, -4 },
{ 57783, 10, -4 },
{ 49718, 10, -4 },
{ 43786, 10, -4 },
{ 63429, 10, -4 },
{ 72571, 10, -4 },
{ 47023, 10, -4 },
{ 52956, 10, -4 },
{ 72454, 10, -4 },
{ 79992, 10, -4 },
{ 36827, 10, -4 },
{ 30894, 10, -4 },
{ 97315, 10, -4 },
{ 100472, 10, -4 },
{ 92291, 10, -4 },
{ 78433, 10, -4 },
{ 8394, 10, -3 },
{ 90763, 10, -4 },
{ 34131, 10, -4 },
{ 40064, 10, -4 },
{ 75428, 10, -4 },
{ 73785, 10, -4 },
{ 88444, 10, -4 },
{ 92795, 10, -4 },
{ 76491, 10, -4 },
{ 60786, 10, -4 },
{ 60434, 10, -4 },
{ 54501, 10, -4 },
{ 22214, 10, -4 },
{ 2, 10, 0 },
{ 75177, 10, -4 },
{ 69569, 10, -4 },
{ 59459, 10, -4 },
{ 3941, 10, -3 },
{ 3941, 10, -3 },
{ 25381, 10, -4 },
{ 25381, 10, -4 },
{ 88952, 10, -4 },
{ 97707, 10, -4 },
{ 98181, 10, -4 }
},
y {
{ 21301, 10, -4 },
{ 3462, 10, -3 },
{ 70342, 10, -4 },
{ -9277, 10, -4 },
{ -29543, 10, -4 },
{ -36986, 10, -4 },
{ 26682, 10, -4 },
{ 50455, 10, -4 },
{ 2291, 10, -4 },
{ 68501, 10, -4 },
{ -24163, 10, -4 },
{ -15463, 10, -4 },
{ -48554, 10, -4 },
{ -68773, 10, -4 },
{ 3646, 10, -3 },
{ 41475, 10, -4 },
{ 34796, 10, -4 },
{ 25654, 10, -4 },
{ 19239, 10, -4 },
{ 40511, 10, -4 },
{ 9734, 10, -4 },
{ 7672, 10, -4 },
{ 54506, 10, -4 },
{ -1834, 10, -4 },
{ 48614, 10, -4 },
{ -3896, 10, -4 },
{ 6445, 10, -3 },
{ -7214, 10, -4 },
{ 52666, 10, -4 },
{ 38671, 10, -4 },
{ -13401, 10, -4 },
{ -14658, 10, -4 },
{ -41111, 10, -4 },
{ -43173, 10, -4 },
{ -31606, 10, -4 },
{ -52678, 10, -4 },
{ -55726, 10, -4 },
{ -65726, 10, -4 },
{ -60726, 10, -4 },
{ -50726, 10, -4 },
{ -70726, 10, -4 },
{ -46492, 10, -4 },
{ -55726, 10, -4 },
{ -65726, 10, -4 },
{ -53935, 10, -4 },
{ 3255, 10, -3 },
{ 46484, 10, -4 },
{ 45631, 10, -4 },
{ 39819, 10, -4 },
{ 31706, 10, -4 },
{ 23748, 10, -4 },
{ 19587, 10, -4 },
{ 3841, 10, -4 },
{ 13868, 10, -4 },
{ 8545, 10, -4 },
{ 54108, 10, -4 },
{ 58159, 10, -4 },
{ -803, 10, -3 },
{ -2707, 10, -4 },
{ 3569, 10, -4 },
{ 46102, 10, -4 },
{ 2301, 10, -4 },
{ -3022, 10, -4 },
{ 46998, 10, -4 },
{ 55178, 10, -4 },
{ 58334, 10, -4 },
{ 3933, 10, -3 },
{ 32506, 10, -4 },
{ 38012, 10, -4 },
{ -19598, 10, -4 },
{ -14275, 10, -4 },
{ -17578, 10, -4 },
{ -9778, 10, -4 },
{ 74666, 10, -4 },
{ 64848, 10, -4 },
{ -39832, 10, -4 },
{ -25441, 10, -4 },
{ -36976, 10, -4 },
{ -423, 10, -2 },
{ -21356, 10, -4 },
{ -10849, 10, -4 },
{ -54447, 10, -4 },
{ -60726, 10, -4 },
{ -74666, 10, -4 },
{ -44526, 10, -4 },
{ -76926, 10, -4 },
{ -52626, 10, -4 },
{ -68826, 10, -4 },
{ -58075, 10, -4 },
{ -58549, 10, -4 },
{ -49794, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
21,
23,
33,
36,
36,
37,
37,
38,
40,
41,
43
},
aid2 {
38,
39,
20,
9,
8,
13,
37,
39,
38,
40,
41,
43,
44,
44
}
}
}
}
}
},
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 { 107, 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 7
},
{
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 7
},
{
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 16
},
{
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 '00000371F07BF800000000000000000000000000000162C000003000
0000000000005801F000001E00100000000D28C19E043EC0F3C99000A803357754008280203102
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)-1-[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)pro
panoyl]amino]acetyl]amino]-6-amino-hexanoyl]-N-[(1S)-1-carbamoyl-2-methyl-prop
yl]pyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-
oxopropyl]amino]-1-oxoethyl]amino]-6-amino-1-oxohexyl]-N-[(2S)-1-amino-3-methy
l-1-oxobutan-2-yl]-2-pyrrolidinecarboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S)-2-acetamido
-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)pro
panoyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobuta
n-2-yl]pyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)prop
anoyl]amino]ethanoylamino]-6-azanyl-hexanoyl]-N-[(2S)-1-azanyl-3-methyl-1-oxid
anylidene-butan-2-yl]pyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)pro
panoyl]amino]acetyl]amino]-6-amino-hexanoyl]-N-[(1S)-1-carbamoyl-2-methyl-prop
yl]pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H46N8O6/c1-18(2)27(28(33)42)38-30(44)25-12-8-1
4-39(25)31(45)23(11-6-7-13-32)37-26(41)17-35-29(43)24(36-19(3)40)15-20-16-34-2
2-10-5-4-9-21(20)22/h4-5,9-10,16,18,23-25,27,34H,6-8,11-15,17,32H2,1-3H3,(H2,3
3,42)(H,35,43)(H,36,40)(H,37,41)(H,38,44)/t23-,24-,25-,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SQFZAHSHBLVNCN-XLXZRNDBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "626.35403122"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H46N8O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "626.7"
},
{
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(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2
=CNC3=CC=CC=C32)NC(=O)C"
},
{
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@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=
O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C"
},
{
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 "626.35403122"
}
},
count {
heavy-atom 45,
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
}
}
}