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- ChemComp-CZE: (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZE
NameName: (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
Synonyms: (S)-dextrocetirizine

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Chemical information

Composition
Formula: C21H25ClN2O3 / Number of atoms: 52 / Formula weight: 388.888 / Formal charge: 0
Others

5dqf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DQF
History
Create componentSep 16, 2015
Initial releaseDec 23, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ZKLPARSLTMPFCP-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
OpenEye OEToolkits 1.9.22-[2-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5dqf:
Horse Serum Albumin (ESA) in complex with Cetirizine

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