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Summary Geometry Related PDB entries

0YP

Summary

Name:	N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
Formula:	C22 H22 Br N3 O5
Formal charge:	0
Formula weight:	488.331 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\C(=C(\Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	OQIUTYABZMBBME-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1\C(Br)=C(\NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3
SMILES	CACTVS	3.385	COc1ccccc1C(Br)=C(NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br
SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br

218853

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