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Summary Geometry Related PDB entries

ED2

Summary

Name:	N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
Formula:	C25 H27 N7 O2 S
Formal charge:	0
Formula weight:	489.593 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
OpenEye OEToolkits	1.5.0	N-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-1-methyl-N-(phenylmethyl)imidazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc(C#N)cc3)Cc4cncn4C
SMILES_CANONICAL	CACTVS	3.341	Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
SMILES	CACTVS	3.341	Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cc(nc1)S(=O)(=O)[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3
InChIKey	InChI	1.03	IDHGAQOVWWBGFK-UHFFFAOYSA-N

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PDB entries from 2026-02-04

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