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- ChemComp-0YP: N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0YP
NameName: N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide

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Chemical information

Composition
Formula: C22H22BrN3O5 / Number of atoms: 53 / Formula weight: 488.331 / Formal charge: 0
Others

4g93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0YP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G93
History
Create componentSep 14, 2012
Initial releaseJul 24, 2013
Modify component comp-IDOct 8, 2013
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03OQIUTYABZMBBME-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4g93:
CRYSTAL STRUCTURE OF THE HUMAN HEPATITIS B VIRUS T = 4 CAPSID, ADYW STRAIN, in COMPLEX WITH THE PHENYLPROPENAMIDE ASSEMBLY ACCELERATOR AT-130

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