BioLiP

PDB

BioLiP

PDB CCD ID:

A92

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N4 O

InChI:

InChI=1S/C19H19FN4O/c20-14-10-11(15-5-1-2-9-22-15)7-8-12(14)19-23-16-6-3-4-13(18(21)25)17(16)24-19/h3-4,6-8,10,15,22H,1-2,5,9H2,(H2,21,25)(H,23,24)/t15-/m0/s1

InChIKey:

LGVIXHMVSRYWJL-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)C4CCCCN4)C(=O)N
CACTVS 3.352	NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[CH]4CCCCN4
CACTVS 3.352	NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[C@@H]4CCCCN4
OpenEye OEToolkits 1.7.0	c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N

Name:

2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide

ChEMBL:

CHEMBL1089125

ZINC:

ZINC000049066661

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).