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Summary Geometry Related PDB entries

3FY

Summary

Name:	N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
Formula:	C25 H29 Br N6 O2 S
Formal charge:	0
Formula weight:	557.506 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
OpenEye OEToolkits	1.7.2	N-[2-[(4-bromophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc4ccc(N(CCN(Cc1ccccc1C)S(=O)(=O)c2ncn(c2)C)Cc3cncn3C)cc4
InChI	InChI	1.03	InChI=1S/C25H29BrN6O2S/c1-20-6-4-5-7-21(20)15-32(35(33,34)25-17-29(2)19-28-25)13-12-31(16-24-14-27-18-30(24)3)23-10-8-22(26)9-11-23/h4-11,14,17-19H,12-13,15-16H2,1-3H3
InChIKey	InChI	1.03	FOPZJCZMMFSDOL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
SMILES	CACTVS	3.370	Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ccccc1C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C
SMILES	OpenEye OEToolkits	1.7.2	Cc1ccccc1CN(CCN(Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C

248335

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