Chemical Components in the PDB

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6UW : Summary

Code

6UW

One-letter code

X

Molecule name

2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid

Formula

C16 H11 Cl F N O3

Formal charge

0

Molecular weight

319.715 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
SMILES OpenEye OEToolkits 2.0.5 c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F

IUPAC InChI

InChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)

IUPAC InChI key

FOKWRONEBQFTDW-UHFFFAOYSA-N
6UW

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-29

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned