PC-Compounds ::= {
{
id {
id cid 71461828
},
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,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
8,
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,
23,
24,
24,
24,
25,
25,
25,
28,
28,
29,
29,
29,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
37,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
47,
47,
48,
48,
49,
49,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
57,
57,
60,
60,
60
},
aid2 {
26,
27,
30,
36,
38,
46,
104,
46,
58,
108,
59,
109,
55,
59,
19,
26,
71,
20,
30,
72,
21,
27,
73,
22,
38,
76,
35,
37,
83,
33,
55,
88,
36,
57,
91,
24,
27,
61,
25,
26,
62,
23,
36,
63,
29,
30,
64,
28,
65,
66,
32,
67,
68,
34,
69,
70,
31,
37,
39,
74,
75,
35,
41,
46,
77,
78,
38,
40,
79,
44,
45,
42,
80,
47,
48,
43,
81,
82,
49,
84,
50,
85,
59,
86,
87,
51,
89,
52,
90,
53,
92,
54,
93,
50,
94,
95,
56,
96,
56,
97,
58,
98,
58,
99,
60,
100,
101,
102,
103,
105,
106,
107
},
order {
double,
double,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 12,
top 24,
bottom 27,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 13,
top 25,
bottom 26,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 36,
bottom 23,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 15,
top 29,
bottom 30,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 17,
top 40,
bottom 38,
below 79,
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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
conformers {
{
x {
{ 6939, 10, -3 },
{ 50286, 10, -4 },
{ 72497, 10, -4 },
{ 67214, 10, -4 },
{ 82282, 10, -4 },
{ 88961, 10, -4 },
{ 92532, 10, -4 },
{ 74673, 10, -4 },
{ 128101, 10, -4 },
{ 114744, 10, -4 },
{ 115209, 10, -4 },
{ 56499, 10, -4 },
{ 56034, 10, -4 },
{ 66749, 10, -4 },
{ 7871, 10, -3 },
{ 50751, 10, -4 },
{ 9828, 10, -3 },
{ 80106, 10, -4 },
{ 63177, 10, -4 },
{ 52927, 10, -4 },
{ 63642, 10, -4 },
{ 68925, 10, -4 },
{ 53857, 10, -4 },
{ 72962, 10, -4 },
{ 43142, 10, -4 },
{ 59605, 10, -4 },
{ 60071, 10, -4 },
{ 50751, 10, -4 },
{ 62247, 10, -4 },
{ 65819, 10, -4 },
{ 41288, 10, -4 },
{ 76069, 10, -4 },
{ 95174, 10, -4 },
{ 36464, 10, -4 },
{ 41288, 10, -4 },
{ 70321, 10, -4 },
{ 56587, 10, -4 },
{ 85389, 10, -4 },
{ 65354, 10, -4 },
{ 101852, 10, -4 },
{ 32628, 10, -4 },
{ 32628, 10, -4 },
{ 111637, 10, -4 },
{ 3957, 10, -3 },
{ 26678, 10, -4 },
{ 85854, 10, -4 },
{ 75138, 10, -4 },
{ 58675, 10, -4 },
{ 23968, 10, -4 },
{ 23968, 10, -4 },
{ 32892, 10, -4 },
{ 2, 10, 0 },
{ 78245, 10, -4 },
{ 61782, 10, -4 },
{ 108066, 10, -4 },
{ 23107, 10, -4 },
{ 86784, 10, -4 },
{ 71567, 10, -4 },
{ 118316, 10, -4 },
{ 111172, 10, -4 },
{ 5711, 10, -3 },
{ 48786, 10, -4 },
{ 69709, 10, -4 },
{ 73066, 10, -4 },
{ 53652, 10, -4 },
{ 47719, 10, -4 },
{ 73168, 10, -4 },
{ 791, 10, -2 },
{ 37878, 10, -4 },
{ 45454, 10, -4 },
{ 50432, 10, -4 },
{ 51893, 10, -4 },
{ 72816, 10, -4 },
{ 56778, 10, -4 },
{ 58421, 10, -4 },
{ 80637, 10, -4 },
{ 75863, 10, -4 },
{ 69931, 10, -4 },
{ 101241, 10, -4 },
{ 62787, 10, -4 },
{ 96589, 10, -4 },
{ 104165, 10, -4 },
{ 52677, 10, -4 },
{ 32628, 10, -4 },
{ 32628, 10, -4 },
{ 116901, 10, -4 },
{ 109325, 10, -4 },
{ 9414, 10, -3 },
{ 45637, 10, -4 },
{ 24752, 10, -4 },
{ 82032, 10, -4 },
{ 79279, 10, -4 },
{ 52608, 10, -4 },
{ 18599, 10, -4 },
{ 18599, 10, -4 },
{ 34818, 10, -4 },
{ 13933, 10, -4 },
{ 84312, 10, -4 },
{ 57641, 10, -4 },
{ 18966, 10, -4 },
{ 8217, 10, -3 },
{ 90925, 10, -4 },
{ 91399, 10, -4 },
{ 95027, 10, -4 },
{ 117065, 10, -4 },
{ 113098, 10, -4 },
{ 105279, 10, -4 },
{ 70533, 10, -4 },
{ 132241, 10, -4 }
},
y {
{ 1244, 10, -4 },
{ -29334, 10, -4 },
{ 10749, 10, -4 },
{ -61168, 10, -4 },
{ 12811, 10, -4 },
{ 5368, 10, -4 },
{ -1158, 10, -3 },
{ 73161, 10, -4 },
{ 13617, 10, -4 },
{ 28503, 10, -4 },
{ 2049, 10, -4 },
{ -10324, 10, -4 },
{ 1613, 10, -3 },
{ -34715, 10, -4 },
{ 29759, 10, -4 },
{ -71882, 10, -4 },
{ 33884, 10, -4 },
{ -49601, 10, -4 },
{ -17767, 10, -4 },
{ 6624, 10, -4 },
{ -4422, 10, -3 },
{ 27697, 10, -4 },
{ -46282, 10, -4 },
{ -15705, 10, -4 },
{ 4562, 10, -4 },
{ -819, 10, -4 },
{ -27272, 10, -4 },
{ -55788, 10, -4 },
{ 3514, 10, -3 },
{ 18192, 10, -4 },
{ -58835, 10, -4 },
{ -6199, 10, -4 },
{ 24378, 10, -4 },
{ 12005, 10, -4 },
{ -68835, 10, -4 },
{ -51663, 10, -4 },
{ -63835, 10, -4 },
{ 22316, 10, -4 },
{ 44645, 10, -4 },
{ 16935, 10, -4 },
{ -53835, 10, -4 },
{ -73835, 10, -4 },
{ 18998, 10, -4 },
{ 2151, 10, -3 },
{ 9943, 10, -4 },
{ -4137, 10, -4 },
{ 46707, 10, -4 },
{ 52088, 10, -4 },
{ -58835, 10, -4 },
{ -68835, 10, -4 },
{ 28954, 10, -4 },
{ 17386, 10, -4 },
{ 56213, 10, -4 },
{ 61593, 10, -4 },
{ 35946, 10, -4 },
{ 26891, 10, -4 },
{ -57044, 10, -4 },
{ 63656, 10, -4 },
{ 11554, 10, -4 },
{ 45451, 10, -4 },
{ -19045, 10, -4 },
{ 11239, 10, -4 },
{ -42942, 10, -4 },
{ 23082, 10, -4 },
{ -40086, 10, -4 },
{ -45409, 10, -4 },
{ -21901, 10, -4 },
{ -16578, 10, -4 },
{ 1286, 10, -4 },
{ -119, 10, -3 },
{ -11602, 10, -4 },
{ 20744, 10, -4 },
{ -33436, 10, -4 },
{ 3806, 10, -3 },
{ 30261, 10, -4 },
{ 35652, 10, -4 },
{ -3, 10, -4 },
{ -5326, 10, -4 },
{ 25657, 10, -4 },
{ -63835, 10, -4 },
{ 13659, 10, -4 },
{ 11183, 10, -4 },
{ -77776, 10, -4 },
{ -47635, 10, -4 },
{ -80035, 10, -4 },
{ 22274, 10, -4 },
{ 2475, 10, -3 },
{ 38498, 10, -4 },
{ 22789, 10, -4 },
{ 405, 10, -3 },
{ -43708, 10, -4 },
{ 42093, 10, -4 },
{ 5081, 10, -3 },
{ -55735, 10, -4 },
{ -71935, 10, -4 },
{ 34847, 10, -4 },
{ 16107, 10, -4 },
{ 57491, 10, -4 },
{ 66208, 10, -4 },
{ 31506, 10, -4 },
{ -61185, 10, -4 },
{ -61659, 10, -4 },
{ -52904, 10, -4 },
{ 6647, 10, -4 },
{ 43525, 10, -4 },
{ 51344, 10, -4 },
{ 47377, 10, -4 },
{ 77776, 10, -4 },
{ 9002, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
19,
20,
21,
22,
28,
28,
31,
31,
33,
34,
34,
35,
39,
39,
41,
42,
44,
45,
47,
48,
49,
51,
52,
53,
54
},
aid2 {
35,
37,
12,
13,
14,
15,
31,
37,
35,
41,
17,
44,
45,
42,
47,
48,
49,
50,
51,
52,
53,
54,
50,
56,
56,
58,
58
}
}
}
}
}
},
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 { 15, 10, 2 }
},
{
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 11
},
{
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 10
},
{
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 '00000371F07FBC000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D807BCDFE28EA0000000000200004000000000
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 "(4S)-4-acetamido-5-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-3-car
boxy-1-[[(1R)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]carbamoyl]pr
opyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-
5-oxo-pentanoic 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 "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[
(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl
]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]
amino]-5-oxopentanoic 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 "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-
[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamin
o)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]am
ino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic 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 "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[
(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl
]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]
amino]-5-oxopentanoic 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 "(4S)-4-acetamido-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[
[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]a
mino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-ph
enyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pen
tanoic 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 "(4S)-4-acetamido-5-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-3-car
boxy-1-[[(1R)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]carbamoyl]pr
opyl]amino]-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-5-keto
-valeric 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/C42H49N7O11/c1-24(50)45-31(16-18-36(52)53)39(57)4
7-34(21-26-12-14-28(51)15-13-26)42(60)48-33(20-25-8-4-3-5-9-25)41(59)46-32(17-
19-37(54)55)40(58)49-35(38(56)43-2)22-27-23-44-30-11-7-6-10-29(27)30/h3-15,23,
31-35,44,51H,16-22H2,1-2H3,(H,43,56)(H,45,50)(H,46,59)(H,47,57)(H,48,60)(H,49,
58)(H,52,53)(H,54,55)/t31-,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 "OWKPUFFXENXOCW-PRTBYXSSSA-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, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "827.34900540"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H49N7O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "827.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C
C=C2)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N
[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)
NC"
},
{
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 { 285, 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 "827.34900540"
}
},
count {
heavy-atom 60,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}