PC-Compounds ::= {
{
id {
id cid 71114180
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
17,
18,
24,
65,
23,
33,
72,
33,
40,
73,
13,
16,
18,
17,
19,
49,
20,
55,
56,
23,
26,
57,
27,
28,
60,
14,
17,
41,
15,
42,
43,
16,
44,
45,
46,
47,
20,
21,
23,
48,
24,
50,
22,
51,
52,
25,
27,
53,
54,
28,
30,
29,
33,
58,
59,
31,
32,
61,
62,
34,
63,
35,
64,
36,
37,
35,
66,
67,
38,
68,
39,
69,
40,
70,
40,
71
},
order {
double,
double,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 14,
bottom 17,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 21,
bottom 23,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 24,
bottom 18,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 11,
top 29,
bottom 33,
below 58,
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
},
conformers {
{
x {
{ 46318, 10, -4 },
{ 75743, 10, -4 },
{ 96152, 10, -4 },
{ 63246, 10, -4 },
{ 86388, 10, -4 },
{ 69925, 10, -4 },
{ 119315, 10, -4 },
{ 68725, 10, -4 },
{ 62781, 10, -4 },
{ 94028, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 59209, 10, -4 },
{ 53345, 10, -4 },
{ 59237, 10, -4 },
{ 68742, 10, -4 },
{ 56103, 10, -4 },
{ 76805, 10, -4 },
{ 59674, 10, -4 },
{ 85948, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 66353, 10, -4 },
{ 8701, 10, -3 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 92601, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 9928, 10, -3 },
{ 7971, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 109065, 10, -4 },
{ 96173, 10, -4 },
{ 115743, 10, -4 },
{ 102852, 10, -4 },
{ 112637, 10, -4 },
{ 63586, 10, -4 },
{ 48745, 10, -4 },
{ 48731, 10, -4 },
{ 61769, 10, -4 },
{ 53873, 10, -4 },
{ 74907, 10, -4 },
{ 70042, 10, -4 },
{ 55534, 10, -4 },
{ 68848, 10, -4 },
{ 85289, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 85521, 10, -4 },
{ 80824, 10, -4 },
{ 99696, 10, -4 },
{ 93369, 10, -4 },
{ 78064, 10, -4 },
{ 84742, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 96811, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 110991, 10, -4 },
{ 90106, 10, -4 },
{ 12181, 10, -3 },
{ 100926, 10, -4 },
{ 84462, 10, -4 },
{ 125382, 10, -4 }
},
y {
{ 11229, 10, -4 },
{ 10035, 10, -4 },
{ 38025, 10, -4 },
{ -20605, 10, -4 },
{ -33428, 10, -4 },
{ -28048, 10, -4 },
{ -4419, 10, -3 },
{ 25871, 10, -4 },
{ 5849, 10, -4 },
{ 18138, 10, -4 },
{ -9037, 10, -4 },
{ -31318, 10, -4 },
{ 22797, 10, -4 },
{ 30897, 10, -4 },
{ 38977, 10, -4 },
{ 35871, 10, -4 },
{ 13292, 10, -4 },
{ 19979, 10, -4 },
{ -3656, 10, -4 },
{ 2403, 10, -3 },
{ -5719, 10, -4 },
{ -15224, 10, -4 },
{ -111, 10, -2 },
{ 33974, 10, -4 },
{ -18271, 10, -4 },
{ -1648, 10, -3 },
{ -23271, 10, -4 },
{ -28271, 10, -4 },
{ -14418, 10, -4 },
{ -13271, 10, -4 },
{ -33271, 10, -4 },
{ -21861, 10, -4 },
{ -25986, 10, -4 },
{ -18271, 10, -4 },
{ -28271, 10, -4 },
{ -19799, 10, -4 },
{ -31366, 10, -4 },
{ -27242, 10, -4 },
{ -38809, 10, -4 },
{ -36747, 10, -4 },
{ 18405, 10, -4 },
{ 35054, 10, -4 },
{ 26757, 10, -4 },
{ 44637, 10, -4 },
{ 42086, 10, -4 },
{ 35212, 10, -4 },
{ 41933, 10, -4 },
{ 958, 10, -4 },
{ 7127, 10, -4 },
{ 17865, 10, -4 },
{ 478, 10, -4 },
{ -4845, 10, -4 },
{ 39992, 10, -4 },
{ 33552, 10, -4 },
{ 2065, 10, -3 },
{ 11974, 10, -4 },
{ -3144, 10, -4 },
{ -10587, 10, -4 },
{ -23271, 10, -4 },
{ -37212, 10, -4 },
{ -11142, 10, -4 },
{ -8666, 10, -4 },
{ -7071, 10, -4 },
{ -39471, 10, -4 },
{ 4419, 10, -3 },
{ -15171, 10, -4 },
{ -31371, 10, -4 },
{ -13906, 10, -4 },
{ -32645, 10, -4 },
{ -25963, 10, -4 },
{ -44703, 10, -4 },
{ -39322, 10, -4 },
{ -42912, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
19,
20,
22,
22,
25,
25,
26,
28,
30,
31,
32,
32,
34,
36,
37,
38,
39
},
aid2 {
27,
28,
17,
9,
10,
25,
27,
28,
30,
11,
31,
34,
35,
36,
37,
35,
38,
39,
40,
40
}
}
}
}
}
},
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 { 912, 10, 0 }
},
{
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 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 11
},
{
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 '00000371F07BB800000000000000000000000000000162C000003060
0000000000005801F400001E00100800000C2CE19E063CCEF3C99200A80335F75C008280203122
2008D9A1BE6C980A76F6C291B394700866F611D8D80798C9E08EA0000000000200004000000000
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)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxy-propanoyl
]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyp
henyl)propanoic 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)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-hydroxy-1-oxopro
pyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(
4-hydroxyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-1-[(2S)
-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3
-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]
pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyph
enyl)propanoic 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)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-oxidanyl-propano
yl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydro
xyphenyl)propanoic 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)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxy-propanoyl
]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propionic
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/C28H33N5O7/c29-20(15-34)27(38)33-11-3-6-24(33)26(
37)31-22(13-17-14-30-21-5-2-1-4-19(17)21)25(36)32-23(28(39)40)12-16-7-9-18(35)
10-8-16/h1-2,4-5,7-10,14,20,22-24,30,34-35H,3,6,11-13,15,29H2,(H,31,37)(H,32,3
6)(H,39,40)/t20-,22-,23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FXNMFDDXDBSBQF-BIHRQFPBSA-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 "551.23799841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "551.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(N(C1)C(=O)C(CO)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C
C4=CC=C(C=C4)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@H](N(C1)C(=O)[C@H](CO)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=
C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O"
},
{
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 { 198, 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 "551.23799841"
}
},
count {
heavy-atom 40,
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
}
}
}