Chemical Components in the PDB

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FCD : Summary

Code

FCD

One-letter code

X

Molecule name

5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(2-chlorophenyl)furan-2-carboxylic acid
OpenEye OEToolkits 1.5.0 5-(2-chlorophenyl)furan-2-carboxylic acid

Formula

C11 H7 Cl O3

Formal charge

0

Molecular weight

222.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2oc(c1c(Cl)cccc1)cc2
SMILES CACTVS 3.341 OC(=O)c1oc(cc1)c2ccccc2Cl
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)c2ccc(o2)C(=O)O)Cl
Canonical SMILES CACTVS 3.341 OC(=O)c1oc(cc1)c2ccccc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)c2ccc(o2)C(=O)O)Cl

IUPAC InChI

InChI=1S/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)

IUPAC InChI key

PJGGWIHXGHQXMM-UHFFFAOYSA-N
FCD

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned