PC-Compounds ::= {
{
id {
id cid 25192697
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
8,
8,
9,
9,
10,
11,
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,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
32,
33,
36,
36,
37,
37,
37,
39,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
46,
46,
47,
48,
48,
49,
49,
50,
50,
53,
53,
54,
54,
55,
55,
56,
57,
57,
58,
58,
59,
59,
60,
60
},
aid2 {
30,
31,
34,
41,
100,
35,
38,
45,
51,
107,
52,
108,
51,
52,
61,
109,
23,
34,
71,
29,
30,
73,
27,
31,
74,
21,
45,
75,
32,
33,
76,
28,
35,
77,
38,
39,
87,
53,
105,
106,
22,
30,
62,
24,
63,
64,
26,
31,
65,
25,
33,
32,
40,
36,
66,
67,
37,
38,
68,
34,
41,
69,
35,
42,
70,
43,
72,
48,
49,
51,
78,
79,
44,
52,
80,
46,
81,
82,
83,
84,
85,
86,
47,
88,
50,
89,
90,
53,
47,
91,
92,
54,
93,
55,
94,
57,
58,
95,
96,
56,
97,
56,
98,
99,
59,
101,
60,
102,
61,
103,
61,
104
},
order {
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 16,
top 22,
bottom 30,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 13,
top 26,
bottom 31,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 15,
top 37,
bottom 38,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 18,
top 41,
bottom 34,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 42,
bottom 35,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 19,
top 44,
bottom 52,
below 80,
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
},
conformers {
{
x {
{ 134064, 10, -4 },
{ 10642, 10, -3 },
{ 123349, 10, -4 },
{ 93993, 10, -4 },
{ 104244, 10, -4 },
{ 70386, 10, -4 },
{ 140742, 10, -4 },
{ 86384, 10, -4 },
{ 4771, 10, -3 },
{ 73493, 10, -4 },
{ 60601, 10, -4 },
{ 21926, 10, -4 },
{ 106885, 10, -4 },
{ 1176, 10, -2 },
{ 93528, 10, -4 },
{ 127851, 10, -4 },
{ 108281, 10, -4 },
{ 117135, 10, -4 },
{ 73958, 10, -4 },
{ 154099, 10, -4 },
{ 121172, 10, -4 },
{ 111387, 10, -4 },
{ 109992, 10, -4 },
{ 108281, 10, -4 },
{ 98818, 10, -4 },
{ 119777, 10, -4 },
{ 8685, 10, -3 },
{ 110457, 10, -4 },
{ 120707, 10, -4 },
{ 124279, 10, -4 },
{ 103313, 10, -4 },
{ 98818, 10, -4 },
{ 114117, 10, -4 },
{ 113563, 10, -4 },
{ 114029, 10, -4 },
{ 122883, 10, -4 },
{ 89956, 10, -4 },
{ 77065, 10, -4 },
{ 64173, 10, -4 },
{ 90158, 10, -4 },
{ 100672, 10, -4 },
{ 130492, 10, -4 },
{ 90158, 10, -4 },
{ 61066, 10, -4 },
{ 137636, 10, -4 },
{ 81498, 10, -4 },
{ 81498, 10, -4 },
{ 132668, 10, -4 },
{ 116205, 10, -4 },
{ 51281, 10, -4 },
{ 83278, 10, -4 },
{ 57495, 10, -4 },
{ 144314, 10, -4 },
{ 135775, 10, -4 },
{ 119312, 10, -4 },
{ 129097, 10, -4 },
{ 48175, 10, -4 },
{ 44603, 10, -4 },
{ 3839, 10, -3 },
{ 34818, 10, -4 },
{ 31711, 10, -4 },
{ 119246, 10, -4 },
{ 111182, 10, -4 },
{ 105249, 10, -4 },
{ 103925, 10, -4 },
{ 119982, 10, -4 },
{ 125915, 10, -4 },
{ 84924, 10, -4 },
{ 108531, 10, -4 },
{ 124848, 10, -4 },
{ 100818, 10, -4 },
{ 120317, 10, -4 },
{ 111534, 10, -4 },
{ 91602, 10, -4 },
{ 125925, 10, -4 },
{ 110207, 10, -4 },
{ 123202, 10, -4 },
{ 95426, 10, -4 },
{ 93782, 10, -4 },
{ 68314, 10, -4 },
{ 90158, 10, -4 },
{ 95408, 10, -4 },
{ 102984, 10, -4 },
{ 131771, 10, -4 },
{ 136559, 10, -4 },
{ 129214, 10, -4 },
{ 78099, 10, -4 },
{ 90158, 10, -4 },
{ 61272, 10, -4 },
{ 67204, 10, -4 },
{ 76128, 10, -4 },
{ 76128, 10, -4 },
{ 136809, 10, -4 },
{ 110138, 10, -4 },
{ 139051, 10, -4 },
{ 146627, 10, -4 },
{ 141842, 10, -4 },
{ 115171, 10, -4 },
{ 131023, 10, -4 },
{ 87927, 10, -4 },
{ 52315, 10, -4 },
{ 46529, 10, -4 },
{ 36464, 10, -4 },
{ 30677, 10, -4 },
{ 15824, 10, -3 },
{ 156025, 10, -4 },
{ 82244, 10, -4 },
{ 43569, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -3225, 10, -3 },
{ 50429, 10, -4 },
{ 18595, 10, -4 },
{ 12408, 10, -4 },
{ -11983, 10, -4 },
{ 51685, 10, -4 },
{ -39693, 10, -4 },
{ 72758, 10, -4 },
{ 38056, 10, -4 },
{ 61191, 10, -4 },
{ 49623, 10, -4 },
{ 14921, 10, -4 },
{ 23976, 10, -4 },
{ -26869, 10, -4 },
{ 38862, 10, -4 },
{ -5126, 10, -3 },
{ -71479, 10, -4 },
{ -416, 10, -4 },
{ 34737, 10, -4 },
{ -54579, 10, -4 },
{ -43817, 10, -4 },
{ -4588, 10, -3 },
{ 33481, 10, -4 },
{ -55385, 10, -4 },
{ -58432, 10, -4 },
{ 35543, 10, -4 },
{ 46305, 10, -4 },
{ 7027, 10, -4 },
{ -17364, 10, -4 },
{ -34312, 10, -4 },
{ 40924, 10, -4 },
{ -68432, 10, -4 },
{ -63432, 10, -4 },
{ 16532, 10, -4 },
{ -9921, 10, -4 },
{ 45048, 10, -4 },
{ 5581, 10, -3 },
{ 44242, 10, -4 },
{ 32675, 10, -4 },
{ -53432, 10, -4 },
{ 4965, 10, -4 },
{ -15302, 10, -4 },
{ -73432, 10, -4 },
{ 2317, 10, -3 },
{ -49198, 10, -4 },
{ -58432, 10, -4 },
{ -68432, 10, -4 },
{ 4711, 10, -3 },
{ 52491, 10, -4 },
{ 21108, 10, -4 },
{ 63253, 10, -4 },
{ 40118, 10, -4 },
{ -56641, 10, -4 },
{ 56616, 10, -4 },
{ 61996, 10, -4 },
{ 64058, 10, -4 },
{ 11602, 10, -4 },
{ 28551, 10, -4 },
{ 954, 10, -3 },
{ 26488, 10, -4 },
{ 16983, 10, -4 },
{ -49711, 10, -4 },
{ -39683, 10, -4 },
{ -45006, 10, -4 },
{ 32202, 10, -4 },
{ 29346, 10, -4 },
{ 34669, 10, -4 },
{ 40411, 10, -4 },
{ 1134, 10, -4 },
{ -21979, 10, -4 },
{ 22697, 10, -4 },
{ -63432, 10, -4 },
{ -28148, 10, -4 },
{ 32968, 10, -4 },
{ -57154, 10, -4 },
{ -77373, 10, -4 },
{ 863, 10, -4 },
{ 5289, 10, -3 },
{ 60689, 10, -4 },
{ 2806, 10, -3 },
{ -47232, 10, -4 },
{ 1689, 10, -4 },
{ -787, 10, -4 },
{ -21368, 10, -4 },
{ -14023, 10, -4 },
{ -9235, 10, -4 },
{ 30122, 10, -4 },
{ -79632, 10, -4 },
{ 16973, 10, -4 },
{ 22296, 10, -4 },
{ -55332, 10, -4 },
{ -71532, 10, -4 },
{ 42496, 10, -4 },
{ 51213, 10, -4 },
{ -59918, 10, -4 },
{ -62394, 10, -4 },
{ 57894, 10, -4 },
{ 66611, 10, -4 },
{ 69952, 10, -4 },
{ 1113, 10, -3 },
{ 6988, 10, -4 },
{ 34444, 10, -4 },
{ 3647, 10, -4 },
{ 31103, 10, -4 },
{ -59194, 10, -4 },
{ -48686, 10, -4 },
{ 77373, 10, -4 },
{ 4267, 10, -3 },
{ 9028, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
21,
23,
24,
24,
25,
25,
27,
28,
29,
32,
36,
36,
39,
40,
43,
46,
48,
49,
50,
50,
54,
55,
57,
58,
59,
60
},
aid2 {
32,
33,
16,
13,
25,
33,
32,
40,
15,
18,
14,
43,
48,
49,
19,
46,
47,
47,
54,
55,
57,
58,
56,
56,
59,
60,
61,
61
}
}
}
}
}
},
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 { 154, 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 13
},
{
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 22
},
{
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
C000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000
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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl
)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]
amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]a
mino]-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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxo
ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy
-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydrox
yphenyl)ethyl]amino]-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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]a
mino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(
1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl
)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]a
mino]-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]ami
no]-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 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethano
ylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoy
l]amino]-3-phenyl-propanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-o
xidanylidene-propan-2-yl]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 "(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-
[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]a
mino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-k
eto-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/C41H48N8O12/c1-22(44-37(56)30(45-34(52)19-42)17-2
5-20-43-28-10-6-5-9-27(25)28)36(55)49-33(21-50)40(59)46-29(15-23-7-3-2-4-8-23)
38(57)47-31(18-35(53)54)39(58)48-32(41(60)61)16-24-11-13-26(51)14-12-24/h2-14,
20,22,29-33,43,50-51H,15-19,21,42H2,1H3,(H,44,56)(H,45,52)(H,46,59)(H,47,57)(H
,48,58)(H,49,55)(H,53,54)(H,60,61)/t22-,29-,30-,31-,32-,33-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FIDQSSZIKWCMGM-VFNKOWDYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -31, 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 "844.33916900"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H48N8O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "844.9"
},
{
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(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC
(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=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 "C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C
@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C4
3)NC(=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 { 332, 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 "844.33916900"
}
},
count {
heavy-atom 61,
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
}
}
}