BioLiP

PDB

BioLiP

PDB CCD ID:

A1EQH

Number of entries in BioLiP:

Chemical formula:

C21 H17 F2 N3 O4 S

InChI:

InChI=1S/C21H17F2N3O4S/c1-2-24-18-10-13(22)11-19-20(18)25-21(27)26(19)14-6-8-15(9-7-14)30-16-4-3-5-17(12-16)31(23,28)29/h3-12,24H,2H2,1H3,(H,25,27)

InChIKey:

SOZNBDVDUWCDFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNc1cc(cc2c1NC(=O)N2c3ccc(cc3)Oc4cccc(c4)S(=O)(=O)F)F
CACTVS 3.385	CCNc1cc(F)cc2N(C(=O)Nc12)c3ccc(Oc4cccc(c4)[S](F)(=O)=O)cc3

Name:

3-[4-[4-(ethylamino)-6-fluoranyl-2-oxidanylidene-3H-benzimidazol-1-yl]phenoxy]benzenesulfonyl fluoride

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).