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Summary Geometry PCM/PTM Related PDB entries

A1DAF

Summary

Name:	2-chloro-1-{(2R,6S)-4-[2-(4-chlorophenyl)ethyl]-2,6-dimethylpiperazin-1-yl}ethan-1-one
Formula:	C16 H22 Cl2 N2 O
Formal charge:	0
Formula weight:	329.265 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-chloro-1-{(2R,6S)-4-[2-(4-chlorophenyl)ethyl]-2,6-dimethylpiperazin-1-yl}ethan-1-one
OpenEye OEToolkits	3.1.0.0	2-chloranyl-1-[(2~{S},6~{R})-4-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-piperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	ClCC(=O)N1C(C)CN(CCc2ccc(Cl)cc2)CC1C
InChI	InChI	1.06	InChI=1S/C16H22Cl2N2O/c1-12-10-19(11-13(2)20(12)16(21)9-17)8-7-14-3-5-15(18)6-4-14/h3-6,12-13H,7-11H2,1-2H3/t12-,13+
InChIKey	InChI	1.06	KBOJOYDIYLZXHN-BETUJISGSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCc2ccc(Cl)cc2)C[C@H](C)N1C(=O)CCl
SMILES	CACTVS	3.385	C[CH]1CN(CCc2ccc(Cl)cc2)C[CH](C)N1C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(C[C@@H](N1C(=O)CCl)C)CCc2ccc(cc2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CC(N1C(=O)CCl)C)CCc2ccc(cc2)Cl

259351

PDB entries from 2026-09-09

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