Chemical Components in the PDB

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1XS : Summary

Code

1XS

One-letter code

X

Molecule name

5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
OpenEye OEToolkits 1.7.6 5-(3-chloranyl-4-fluoranyl-phenyl)furan-2-carboxylic acid

Formula

C11 H6 Cl F O3

Formal charge

0

Molecular weight

240.615 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)c2oc(C(=O)O)cc2
SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)F
Canonical SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)F

IUPAC InChI

InChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)

IUPAC InChI key

MGUVQRGVUWXOGD-UHFFFAOYSA-N
1XS

wwPDB Information

Atom count

22 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-30

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned