9FG

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

Created:	2017-05-04
Last modified:	2018-03-14

Find Related PDB Entry
1 entries where 9FG is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	11

2D diagram of 9FG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
Systematic Name (OpenEye OEToolkits)	5-(2-fluoranyl-4-oxidanyl-phenyl)-1-methyl-pyrrole-2-carbonitrile
Formula	C₁₂ H₉ F N₂ O
Molecular Weight	216.211
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	WVKAVGHFAICIIO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4095883
PubChem	132471744
ChEMBL	CHEMBL4095883

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.