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Summary Geometry Related PDB entries

LCR

Summary

Name:	(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
Synonyms:	R-levocetirizine
Formula:	C21 H25 Cl N2 O3
Formal charge:	0
Formula weight:	388.888 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
OpenEye OEToolkits	1.9.2	2-[2-[4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
InChI	InChI	1.03	InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
InChIKey	InChI	1.03	ZKLPARSLTMPFCP-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O

229564

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