PC-Compounds ::= {
{
id {
id cid 126809
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
38
},
aid2 {
16,
17,
22,
26,
70,
31,
71,
31,
37,
72,
12,
15,
17,
16,
19,
47,
18,
53,
54,
22,
25,
55,
13,
16,
39,
14,
40,
41,
15,
42,
43,
44,
45,
18,
20,
46,
21,
22,
48,
23,
49,
50,
24,
51,
52,
27,
28,
29,
30,
26,
31,
56,
34,
57,
32,
58,
33,
59,
35,
60,
36,
61,
37,
65,
37,
66,
62,
63,
64,
38,
67,
38,
68,
69
},
order {
double,
double,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 8,
top 13,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 20,
bottom 17,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 21,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 11,
top 26,
bottom 31,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 25,
bottom 34,
below 57,
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
},
conformers {
{
x {
{ 30084, 10, -4 },
{ 2866, 10, -3 },
{ 62774, 10, -4 },
{ 42559, 10, -4 },
{ 59501, 10, -4 },
{ 64853, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 41674, 10, -4 },
{ 45981, 10, -4 },
{ 45832, 10, -4 },
{ 47026, 10, -4 },
{ 56808, 10, -4 },
{ 61808, 10, -4 },
{ 55116, 10, -4 },
{ 39595, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 51184, 10, -4 },
{ 2866, 10, -3 },
{ 58616, 10, -4 },
{ 53263, 10, -4 },
{ 2866, 10, -3 },
{ 68126, 10, -4 },
{ 47911, 10, -4 },
{ 4048, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 75558, 10, -4 },
{ 70205, 10, -4 },
{ 57422, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 30969, 10, -4 },
{ 85068, 10, -4 },
{ 79716, 10, -4 },
{ 2866, 10, -3 },
{ 87147, 10, -4 },
{ 41238, 10, -4 },
{ 62472, 10, -4 },
{ 54892, 10, -4 },
{ 65956, 10, -4 },
{ 66823, 10, -4 },
{ 52016, 10, -4 },
{ 60132, 10, -4 },
{ 3732, 10, -3 },
{ 37066, 10, -4 },
{ 46577, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 5373, 10, -3 },
{ 61527, 10, -4 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 39935, 10, -4 },
{ 52519, 10, -4 },
{ 35872, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 74269, 10, -4 },
{ 65598, 10, -4 },
{ 29053, 10, -4 },
{ 25072, 10, -4 },
{ 32885, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 89676, 10, -4 },
{ 81005, 10, -4 },
{ 93044, 10, -4 },
{ 37951, 10, -4 },
{ 65397, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 6904, 10, -4 },
{ -6642, 10, -4 },
{ 35738, 10, -4 },
{ 65593, 10, -4 },
{ 61992, 10, -4 },
{ 45519, 10, -4 },
{ -66642, 10, -4 },
{ -6642, 10, -4 },
{ 19776, 10, -4 },
{ -26642, 10, -4 },
{ 39339, 10, -4 },
{ 3303, 10, -4 },
{ 5382, 10, -4 },
{ -3278, 10, -4 },
{ -10709, 10, -4 },
{ 9995, 10, -4 },
{ -11642, 10, -4 },
{ -21642, 10, -4 },
{ 22866, 10, -4 },
{ -26642, 10, -4 },
{ 16175, 10, -4 },
{ 32648, 10, -4 },
{ -36642, 10, -4 },
{ 19265, 10, -4 },
{ 4912, 10, -3 },
{ 55812, 10, -4 },
{ -41642, 10, -4 },
{ -41642, 10, -4 },
{ 12574, 10, -4 },
{ 29047, 10, -4 },
{ 52211, 10, -4 },
{ -51642, 10, -4 },
{ -51642, 10, -4 },
{ 52722, 10, -4 },
{ 15664, 10, -4 },
{ 32137, 10, -4 },
{ -56642, 10, -4 },
{ 25446, 10, -4 },
{ 1081, 10, -4 },
{ 7904, 10, -4 },
{ 11279, 10, -4 },
{ -7885, 10, -4 },
{ 366, 10, -4 },
{ -16079, 10, -4 },
{ -14353, 10, -4 },
{ -27842, 10, -4 },
{ 23925, 10, -4 },
{ 27015, 10, -4 },
{ -20816, 10, -4 },
{ -27718, 10, -4 },
{ 12358, 10, -4 },
{ 10701, 10, -4 },
{ -32842, 10, -4 },
{ -23542, 10, -4 },
{ 37423, 10, -4 },
{ 44972, 10, -4 },
{ 5996, 10, -3 },
{ -38542, 10, -4 },
{ -38542, 10, -4 },
{ 6509, 10, -4 },
{ 33195, 10, -4 },
{ 58618, 10, -4 },
{ 50806, 10, -4 },
{ 46825, 10, -4 },
{ -54742, 10, -4 },
{ -54742, 10, -4 },
{ 11515, 10, -4 },
{ 38201, 10, -4 },
{ 27361, 10, -4 },
{ 69742, 10, -4 },
{ 63908, 10, -4 },
{ -69742, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
18,
19,
23,
23,
24,
24,
25,
26,
27,
28,
29,
30,
32,
33,
35,
36
},
aid2 {
16,
10,
9,
27,
28,
29,
30,
11,
4,
32,
33,
35,
36,
37,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 826, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07BB8000000000000000000000000000001600000003060
00000000000000014000001E00100800000C3CE19806320E83C00200880221D218000200002020
000888818E08880A763682913394700025F61198980798C9A08E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphen
yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy
-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphe
nyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]
-3-hydroxybutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(
2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-
3-phenylpropanoyl]amino]-3-hydroxybutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphen
yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxyb
utanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphe
nyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-oxida
nyl-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphen
yl)propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H34N4O7/c1-16(32)23(27(37)38)30-24(34)21(15-17
-6-3-2-4-7-17)29-25(35)22-8-5-13-31(22)26(36)20(28)14-18-9-11-19(33)12-10-18/h
2-4,6-7,9-12,16,20-23,32-33H,5,8,13-15,28H2,1H3,(H,29,35)(H,30,34)(H,37,38)/t1
6-,20+,21+,22+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZQJHYRVSKHGGJY-YPKJBDGSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "526.24274944"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H34N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "526.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=C
C=C(C=C3)O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]
2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 182, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "526.24274944"
}
},
count {
heavy-atom 38,
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
}
}
}