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Summary Geometry Related PDB entries

A1JH5

Summary

Name:	1-[4-[[(2~{E})-2-(4-chloranylcyclohexa-2,4-dien-1-ylidene)-1,3-dihydroimidazol-4-yl]carbonyl]piperazin-1-yl]-2,2-dimethyl-propan-1-one
Formula:	C19 H25 Cl N4 O2
Formal charge:	0
Formula weight:	376.88 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-[[(2~{E})-2-(4-chloranylcyclohexa-2,4-dien-1-ylidene)-1,3-dihydroimidazol-4-yl]carbonyl]piperazin-1-yl]-2,2-dimethyl-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H25ClN4O2/c1-19(2,3)18(26)24-10-8-23(9-11-24)17(25)15-12-21-16(22-15)13-4-6-14(20)7-5-13/h4,6-7,12,21-22H,5,8-11H2,1-3H3/b16-13-
InChIKey	InChI	1.06	NKIIVXBCLGCNED-SSZFMOIBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CN\C(N2)=C/3CC=C(Cl)C=C/3
SMILES	CACTVS	3.385	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CNC(N2)=C3CC=C(Cl)C=C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CN/C(=C\3/CC=C(C=C3)Cl)/N2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CNC(=C3CC=C(C=C3)Cl)N2

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