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Summary Geometry Related PDB entries

R88

Summary

Name:	(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
Formula:	C21 H22 Br N O2
Formal charge:	0
Formula weight:	400.309 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4-bromophenyl)[4-({(2E)-4-[cyclopropyl(methyl)amino]but-2-en-1-yl}oxy)phenyl]methanone
OpenEye OEToolkits	1.5.0	(4-bromophenyl)-[4-[(E)-4-(cyclopropyl-methyl-amino)but-2-enoxy]phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)C(=O)c3ccc(OC/C=C/CN(C)C2CC2)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(C/C=C/COc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3
SMILES	CACTVS	3.341	CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](C\C=C\COc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3
SMILES	OpenEye OEToolkits	1.5.0	CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3
InChI	InChI	1.03	InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
InChIKey	InChI	1.03	JAZMZJDLZUDIDG-NSCUHMNNSA-N

223532

PDB entries from 2024-08-07

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