Chemical Components in the PDB

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0YP : Summary

Code

0YP

One-letter code

X

Molecule name

N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
OpenEye OEToolkits 1.7.6 N-[1-bromanyl-1-(2-methoxyphenyl)-3-oxidanylidene-3-piperidin-1-yl-prop-1-en-2-yl]-4-nitro-benzamide

Formula

C22 H22 Br N3 O5

Formal charge

0

Molecular weight

488.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\C(=C(\Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3
SMILES CACTVS 3.385 COc1ccccc1C(Br)=C(NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3
SMILES OpenEye OEToolkits 1.7.6 COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br
Canonical SMILES CACTVS 3.385 COc1ccccc1\C(Br)=C(\NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br

IUPAC InChI

InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)

IUPAC InChI key

OQIUTYABZMBBME-UHFFFAOYSA-N
0YP

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-14

Last modified at

2013-10-08

Status

Released

Obsoleted

Not Assigned