Chemical Components in the PDB

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VDI : Summary

Code

VDI

One-letter code

X

Molecule name

1-(4-chlorophenyl)cyclobutane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid

Formula

C11 H11 Cl O2

Formal charge

0

Molecular weight

210.657 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C1(CCC1)c1ccc(Cl)cc1
SMILES CACTVS 3.385 OC(=O)C1(CCC1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2(CCC2)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)C1(CCC1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2(CCC2)C(=O)O)Cl

IUPAC InChI

InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)

IUPAC InChI key

XYSRHOKREWGGFE-UHFFFAOYSA-N
VDI

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned