BioLiP

PDB

BioLiP

PDB CCD ID:

1DD

Number of entries in BioLiP:

Chemical formula:

C14 H11 F N2 O2 S

InChI:

InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3

InChIKey:

SMGZHCSEIBBFEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6	Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F
ACDLabs 12.01	Fc1ccc(cc1)S(=O)(=O)n2c3ccccc3nc2C

Name:

1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole

ChEMBL:

CHEMBL1378094

ZINC:

ZINC000000313624

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).