PC-Compounds ::= {
{
id {
id cid 70484170
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
26
},
aid2 {
11,
15,
16,
24,
50,
25,
51,
24,
13,
16,
33,
17,
18,
44,
10,
46,
47,
10,
12,
27,
28,
16,
29,
19,
20,
21,
14,
18,
15,
24,
30,
17,
22,
31,
32,
23,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
25,
45,
26,
48,
26,
49
},
order {
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 15,
bottom 24,
below 30,
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
},
conformers {
{
x {
{ 8613, 10, -3 },
{ 70132, 10, -4 },
{ 102594, 10, -4 },
{ 25369, 10, -4 },
{ 106166, 10, -4 },
{ 86596, 10, -4 },
{ 60812, 10, -4 },
{ 80382, 10, -4 },
{ 63919, 10, -4 },
{ 73704, 10, -4 },
{ 79452, 10, -4 },
{ 60812, 10, -4 },
{ 89702, 10, -4 },
{ 5135, 10, -3 },
{ 83024, 10, -4 },
{ 76811, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 72774, 10, -4 },
{ 86895, 10, -4 },
{ 72009, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 99487, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 63713, 10, -4 },
{ 57781, 10, -4 },
{ 79771, 10, -4 },
{ 83636, 10, -4 },
{ 77555, 10, -4 },
{ 79198, 10, -4 },
{ 90736, 10, -4 },
{ 72848, 10, -4 },
{ 77388, 10, -4 },
{ 68633, 10, -4 },
{ 68159, 10, -4 },
{ 91036, 10, -4 },
{ 9151, 10, -3 },
{ 82754, 10, -4 },
{ 67868, 10, -4 },
{ 67394, 10, -4 },
{ 7615, 10, -3 },
{ 62738, 10, -4 },
{ 4269, 10, -3 },
{ 86449, 10, -4 },
{ 78456, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 108661, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 28345, 10, -4 },
{ 7272, 10, -4 },
{ 22964, 10, -4 },
{ -1929, 10, -3 },
{ 6016, 10, -4 },
{ 1892, 10, -4 },
{ -37338, 10, -4 },
{ -17119, 10, -4 },
{ -11738, 10, -4 },
{ -9676, 10, -4 },
{ 35788, 10, -4 },
{ -21243, 10, -4 },
{ 11397, 10, -4 },
{ -2429, 10, -3 },
{ 1884, 10, -3 },
{ -171, 10, -4 },
{ -3429, 10, -3 },
{ -2929, 10, -3 },
{ 43231, 10, -4 },
{ 42466, 10, -4 },
{ 2911, 10, -3 },
{ -1929, 10, -3 },
{ -3929, 10, -3 },
{ 13459, 10, -4 },
{ -2429, 10, -3 },
{ -3429, 10, -3 },
{ -5541, 10, -4 },
{ -10864, 10, -4 },
{ -8397, 10, -4 },
{ 10118, 10, -4 },
{ 2176, 10, -3 },
{ 13961, 10, -4 },
{ -2723, 10, -4 },
{ -2929, 10, -3 },
{ 47372, 10, -4 },
{ 47846, 10, -4 },
{ 3909, 10, -3 },
{ 37852, 10, -4 },
{ 46607, 10, -4 },
{ 47081, 10, -4 },
{ 33724, 10, -4 },
{ 24969, 10, -4 },
{ 24495, 10, -4 },
{ -43231, 10, -4 },
{ -1309, 10, -3 },
{ -1584, 10, -3 },
{ -23012, 10, -4 },
{ -4549, 10, -3 },
{ -3739, 10, -3 },
{ 24243, 10, -4 },
{ -22391, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
12,
12,
13,
14,
14,
17,
22,
23,
25
},
aid2 {
17,
18,
8,
14,
18,
6,
17,
22,
23,
25,
26,
26
}
}
}
}
}
},
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 { 508, 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 6
},
{
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 5
},
{
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 8
},
{
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 '00000371E07B38000000000000000000000000000001600000003000
0000000000005801F000001E00100800000C6CE19E063ECEF2C99600A80335F75C008280203122
2008D9A1BE6C980A66F6C291B397700865F611D8D807B8D9F28E80400100000200000080020000
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-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl
]amino]-3-tert-butoxy-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-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopro
pyl]amino]-3-[(2-methylpropan-2-yl)oxy]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-amino-3-(5-hydroxy-1H
-indol-3-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]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-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl
]amino]-3-[(2-methylpropan-2-yl)oxy]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-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propano
yl]amino]-3-[(2-methylpropan-2-yl)oxy]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-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl
]amino]-3-tert-butoxy-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/C18H25N3O5/c1-18(2,3)26-9-15(17(24)25)21-16(23)13
(19)6-10-8-20-14-5-4-11(22)7-12(10)14/h4-5,7-8,13,15,20,22H,6,9,19H2,1-3H3,(H,
21,23)(H,24,25)/t13-,15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UATLUTSINRWGPV-ZFWWWQNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -12, 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 "363.17942091"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H25N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.4"
},
{
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)(C)OCC(C(=O)O)NC(=O)C(CC1=CNC2=C1C=C(C=C2)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 "CC(C)(C)OC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=C(C=C2)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 { 138, 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 "363.17942091"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}