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Summary Geometry Related PDB entries

R71

Summary

Name:	[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE
Synonyms:	Ro 48-8071
Formula:	C23 H27 Br F N O2
Formal charge:	0
Formula weight:	448.368 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone
OpenEye OEToolkits	1.5.0	(4-bromophenyl)-[2-fluoro-4-[6-(methyl-prop-2-enyl-amino)hexoxy]phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(C\C=C)C)cc2F
SMILES_CANONICAL	CACTVS	3.341	CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C
SMILES	CACTVS	3.341	CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@](CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
SMILES	OpenEye OEToolkits	1.5.0	CN(CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
InChI	InChI	1.03	InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey	InChI	1.03	CMYCCJYVZIMDFU-UHFFFAOYSA-N

224931

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