PC-Compounds ::= {
{
id {
id cid 69964290
},
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,
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,
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,
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,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
29,
29,
31,
32,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
47,
47,
48,
48
},
aid2 {
19,
22,
28,
30,
46,
93,
49,
94,
14,
22,
57,
18,
19,
62,
17,
28,
65,
31,
33,
72,
25,
41,
74,
27,
78,
79,
30,
82,
83,
15,
19,
50,
16,
51,
52,
21,
53,
54,
22,
23,
55,
20,
30,
56,
24,
58,
59,
27,
60,
61,
29,
63,
64,
26,
33,
28,
32,
66,
31,
34,
67,
68,
37,
38,
36,
35,
69,
70,
71,
39,
73,
44,
45,
40,
75,
42,
76,
43,
77,
40,
80,
81,
84,
85,
86,
46,
87,
46,
88,
47,
89,
48,
90,
49,
91,
49,
92
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 15,
bottom 19,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 23,
bottom 22,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 20,
bottom 30,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 11,
top 32,
bottom 28,
below 66,
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
},
conformers {
{
x {
{ 59924, 10, -4 },
{ 79029, 10, -4 },
{ 82136, 10, -4 },
{ 76853, 10, -4 },
{ 26067, 10, -4 },
{ 100775, 10, -4 },
{ 66137, 10, -4 },
{ 76388, 10, -4 },
{ 65672, 10, -4 },
{ 60389, 10, -4 },
{ 71885, 10, -4 },
{ 108384, 10, -4 },
{ 89744, 10, -4 },
{ 72816, 10, -4 },
{ 82601, 10, -4 },
{ 85708, 10, -4 },
{ 62566, 10, -4 },
{ 73281, 10, -4 },
{ 69709, 10, -4 },
{ 63496, 10, -4 },
{ 95492, 10, -4 },
{ 69244, 10, -4 },
{ 5278, 10, -3 },
{ 60389, 10, -4 },
{ 78564, 10, -4 },
{ 50927, 10, -4 },
{ 98599, 10, -4 },
{ 75457, 10, -4 },
{ 46102, 10, -4 },
{ 79959, 10, -4 },
{ 50927, 10, -4 },
{ 88349, 10, -4 },
{ 66225, 10, -4 },
{ 42267, 10, -4 },
{ 91456, 10, -4 },
{ 42267, 10, -4 },
{ 49209, 10, -4 },
{ 36317, 10, -4 },
{ 33607, 10, -4 },
{ 33607, 10, -4 },
{ 74992, 10, -4 },
{ 4253, 10, -3 },
{ 29639, 10, -4 },
{ 84777, 10, -4 },
{ 101241, 10, -4 },
{ 32745, 10, -4 },
{ 87884, 10, -4 },
{ 104347, 10, -4 },
{ 97669, 10, -4 },
{ 74742, 10, -4 },
{ 82806, 10, -4 },
{ 88739, 10, -4 },
{ 85502, 10, -4 },
{ 79569, 10, -4 },
{ 68632, 10, -4 },
{ 6914, 10, -3 },
{ 60071, 10, -4 },
{ 6329, 10, -3 },
{ 57358, 10, -4 },
{ 95698, 10, -4 },
{ 101631, 10, -4 },
{ 82454, 10, -4 },
{ 47517, 10, -4 },
{ 55093, 10, -4 },
{ 61532, 10, -4 },
{ 8049, 10, -3 },
{ 98394, 10, -4 },
{ 92461, 10, -4 },
{ 88555, 10, -4 },
{ 94487, 10, -4 },
{ 72425, 10, -4 },
{ 62315, 10, -4 },
{ 42267, 10, -4 },
{ 65819, 10, -4 },
{ 42267, 10, -4 },
{ 55275, 10, -4 },
{ 34391, 10, -4 },
{ 11031, 10, -3 },
{ 112525, 10, -4 },
{ 28237, 10, -4 },
{ 28237, 10, -4 },
{ 93885, 10, -4 },
{ 91671, 10, -4 },
{ 80885, 10, -4 },
{ 76918, 10, -4 },
{ 69099, 10, -4 },
{ 44456, 10, -4 },
{ 23572, 10, -4 },
{ 7871, 10, -3 },
{ 105381, 10, -4 },
{ 83743, 10, -4 },
{ 110414, 10, -4 },
{ 2, 10, 0 },
{ 106842, 10, -4 }
},
y {
{ -24976, 10, -4 },
{ 5602, 10, -4 },
{ 15107, 10, -4 },
{ -5681, 10, -3 },
{ 38693, 10, -4 },
{ 72138, 10, -4 },
{ -5965, 10, -4 },
{ -30357, 10, -4 },
{ 20488, 10, -4 },
{ -67524, 10, -4 },
{ 39498, 10, -4 },
{ 11789, 10, -4 },
{ -45243, 10, -4 },
{ -13408, 10, -4 },
{ -11346, 10, -4 },
{ -1841, 10, -4 },
{ 10983, 10, -4 },
{ -39862, 10, -4 },
{ -22914, 10, -4 },
{ -41924, 10, -4 },
{ 221, 10, -4 },
{ 354, 10, -3 },
{ 8921, 10, -4 },
{ -51429, 10, -4 },
{ 32056, 10, -4 },
{ -54476, 10, -4 },
{ 9726, 10, -4 },
{ 2255, 10, -3 },
{ 16364, 10, -4 },
{ -47305, 10, -4 },
{ -64476, 10, -4 },
{ 34118, 10, -4 },
{ -59476, 10, -4 },
{ -49476, 10, -4 },
{ 43623, 10, -4 },
{ -69476, 10, -4 },
{ 25869, 10, -4 },
{ 14302, 10, -4 },
{ -54476, 10, -4 },
{ -64476, 10, -4 },
{ 49004, 10, -4 },
{ 33312, 10, -4 },
{ 21745, 10, -4 },
{ 51066, 10, -4 },
{ 45685, 10, -4 },
{ 3125, 10, -3 },
{ 60571, 10, -4 },
{ 5519, 10, -3 },
{ 62633, 10, -4 },
{ -7515, 10, -4 },
{ -17543, 10, -4 },
{ -1222, 10, -3 },
{ 4356, 10, -4 },
{ -967, 10, -4 },
{ 12261, 10, -4 },
{ -35247, 10, -4 },
{ -7244, 10, -4 },
{ -35727, 10, -4 },
{ -4105, 10, -3 },
{ -5975, 10, -4 },
{ -652, 10, -4 },
{ -29078, 10, -4 },
{ 5644, 10, -4 },
{ 3168, 10, -4 },
{ 25103, 10, -4 },
{ 37949, 10, -4 },
{ 15923, 10, -4 },
{ 106, 10, -2 },
{ 27921, 10, -4 },
{ 33244, 10, -4 },
{ -59476, 10, -4 },
{ -73417, 10, -4 },
{ -43276, 10, -4 },
{ 3822, 10, -3 },
{ -75676, 10, -4 },
{ 27148, 10, -4 },
{ 8408, 10, -4 },
{ 17682, 10, -4 },
{ 7174, 10, -4 },
{ -51376, 10, -4 },
{ -67576, 10, -4 },
{ -49857, 10, -4 },
{ -39349, 10, -4 },
{ 47078, 10, -4 },
{ 54897, 10, -4 },
{ 5093, 10, -3 },
{ 39205, 10, -4 },
{ 20466, 10, -4 },
{ 49787, 10, -4 },
{ 4107, 10, -3 },
{ 65186, 10, -4 },
{ 56469, 10, -4 },
{ 37414, 10, -4 },
{ 73417, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
14,
17,
18,
24,
24,
25,
26,
26,
29,
29,
31,
34,
35,
35,
36,
37,
38,
39,
42,
43,
44,
45,
47,
48
},
aid2 {
31,
33,
7,
9,
8,
26,
33,
11,
31,
34,
37,
38,
36,
39,
44,
45,
40,
42,
43,
40,
46,
46,
47,
48,
49,
49
}
}
}
}
}
},
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 { 106, 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 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 '00000371F07FB8000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043EC6F2C99200A803357754008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000
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)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo
-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylami
no)propanoyl]amino]propanoyl]amino]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)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan
-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamin
o)-1-oxopropyl]amino]-1-oxopropyl]amino]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)-6-amino-N-[(2S)-1-amino-3-(1H
-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2<
I>S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]he
xanamide"
},
{
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)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan
-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamin
o)propanoyl]amino]propanoyl]amino]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)-6-azanyl-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidany
lidene-propan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-
2-(methylamino)propanoyl]amino]propanoyl]amino]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)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-ket
o-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylam
ino)propanoyl]amino]propanoyl]amino]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/C36H45N7O6/c1-39-31(18-22-9-13-25(44)14-10-22)35(
48)43-32(19-23-11-15-26(45)16-12-23)36(49)41-29(8-4-5-17-37)34(47)42-30(33(38)
46)20-24-21-40-28-7-3-2-6-27(24)28/h2-3,6-7,9-16,21,29-32,39-40,44-45H,4-5,8,1
7-20,37H2,1H3,(H2,38,46)(H,41,49)(H,42,47)(H,43,48)/t29-,30-,31-,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QYTWEHPGGWMMAE-YDPTYEFTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "671.34313218"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H45N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "671.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)
C(=O)NC(CC3=CNC4=CC=CC=C43)C(=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 "CN[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O
)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=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 { 225, 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 "671.34313218"
}
},
count {
heavy-atom 49,
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
}
}
}