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Summary Geometry Related PDB entries

A1B79

Summary

Name:	N,N-diethyl-2-(2-{[4-(2-fluoroethoxy)phenyl]methyl}-5-nitro-1H-1,3-benzimidazol-1-yl)ethan-1-amine
Formula:	C22 H27 F N4 O3
Formal charge:	0
Formula weight:	414.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N,N-diethyl-2-(2-{[4-(2-fluoroethoxy)phenyl]methyl}-5-nitro-1H-1,3-benzimidazol-1-yl)ethan-1-amine
OpenEye OEToolkits	3.1.0.0	~{N},~{N}-diethyl-2-[2-[[4-(2-fluoranylethoxy)phenyl]methyl]-5-nitro-benzimidazol-1-yl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1cc2nc(Cc3ccc(OCCF)cc3)n(CCN(CC)CC)c2cc1
InChI	InChI	1.06	InChI=1S/C22H27FN4O3/c1-3-25(4-2)12-13-26-21-10-7-18(27(28)29)16-20(21)24-22(26)15-17-5-8-19(9-6-17)30-14-11-23/h5-10,16H,3-4,11-15H2,1-2H3
InChIKey	InChI	1.06	XCWWXPKOMYPTRP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCn1c(Cc2ccc(OCCF)cc2)nc3cc(ccc13)[N+]([O-])=O
SMILES	CACTVS	3.385	CCN(CC)CCn1c(Cc2ccc(OCCF)cc2)nc3cc(ccc13)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCn1c2ccc(cc2nc1Cc3ccc(cc3)OCCF)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCn1c2ccc(cc2nc1Cc3ccc(cc3)OCCF)[N+](=O)[O-]

251422

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