Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9FG : Summary

Code

9FG

One-letter code

X

Molecule name

5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
OpenEye OEToolkits 2.0.6 5-(2-fluoranyl-4-oxidanyl-phenyl)-1-methyl-pyrrole-2-carbonitrile

Formula

C12 H9 F N2 O

Formal charge

0

Molecular weight

216.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N
SMILES CACTVS 3.385 Cn1c(ccc1c2ccc(O)cc2F)C#N
SMILES OpenEye OEToolkits 2.0.6 Cn1c(ccc1c2ccc(cc2F)O)C#N
Canonical SMILES CACTVS 3.385 Cn1c(ccc1c2ccc(O)cc2F)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c(ccc1c2ccc(cc2F)O)C#N

IUPAC InChI

InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3

IUPAC InChI key

WVKAVGHFAICIIO-UHFFFAOYSA-N
9FG

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-04

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned