Chemical Components in the PDB

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9GZ : Summary

Code

9GZ

One-letter code

X

Molecule name

5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid

Formula

C17 H11 F I N O3

Formal charge

0

Molecular weight

423.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O
SMILES OpenEye OEToolkits 2.0.6 c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C17H11FINO3/c18-11-5-3-10(4-6-11)12-9-13(17(22)23)16(21)14(19)15(12)20-7-1-2-8-20/h1-9,21H,(H,22,23)

IUPAC InChI key

PZAQSVDHGPHHRK-UHFFFAOYSA-N
9GZ

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned