BioLiP

PDB

BioLiP

PDB CCD ID:

CZE

Number of entries in BioLiP:

Chemical formula:

C21 H25 Cl N2 O3

InChI:

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-/m0/s1

InChIKey:

ZKLPARSLTMPFCP-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
CACTVS 3.385	OC(=O)COCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3
ACDLabs 12.01	OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl
OpenEye OEToolkits 1.9.2	c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O

Name:

(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid;
(S)-dextrocetirizine

ChEMBL:

CHEMBL1334217

ZINC:

ZINC000019364229

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).