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Summary Geometry Related PDB entries

PZJ

Summary

Name:	(3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
Formula:	C14 H19 Cl N2 O3 S
Formal charge:	0
Formula weight:	330.83 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-4-hydroxy-1lambda~6~-thiolane-1,1-dione
OpenEye OEToolkits	2.0.7	(3~{R},4~{R})-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-bis(oxidanylidene)thiolan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O
InChI	InChI	1.03	InChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14-/m0/s1
InChIKey	InChI	1.03	CRYVRLLTCKZRFB-KBPBESRZSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C[S](=O)(=O)C[C@@H]1N2CCN(CC2)c3ccccc3Cl
SMILES	CACTVS	3.385	O[CH]1C[S](=O)(=O)C[CH]1N2CCN(CC2)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N2CCN(CC2)[C@H]3CS(=O)(=O)C[C@@H]3O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N2CCN(CC2)C3CS(=O)(=O)CC3O)Cl

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