BioLiP

PDB

BioLiP

PDB CCD ID:

9FG

Number of entries in BioLiP:

Chemical formula:

C12 H9 F N2 O

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

InChIKey:

WVKAVGHFAICIIO-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL4095883

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).