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Summary Geometry Related PDB entries

R01

Summary

Name:	(4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE
Formula:	C24 H22 Br N O
Formal charge:	0
Formula weight:	420.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4-bromophenyl)(4'-{[methyl(prop-2-en-1-yl)amino]methyl}biphenyl-4-yl)methanone
OpenEye OEToolkits	1.5.0	(4-bromophenyl)-[4-[4-[(methyl-prop-2-enyl-amino)methyl]phenyl]phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(Br)cc1)c3ccc(c2ccc(cc2)CN(C\C=C)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(Br)cc3
SMILES	CACTVS	3.341	CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(cc3)Br
SMILES	OpenEye OEToolkits	1.5.0	CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(cc3)Br
InChI	InChI	1.03	InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
InChIKey	InChI	1.03	YATCZCSDJCQNAL-UHFFFAOYSA-N

222624

PDB entries from 2024-07-17

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