Chemical Components in the PDB

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CZE : Summary

Code

CZE

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H25 Cl N2 O3

Formal charge

0

Molecular weight

388.888 Da

SMILES

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

IUPAC 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

IUPAC InChI key

ZKLPARSLTMPFCP-NRFANRHFSA-N
CZE

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned