BioLiP

PDB

BioLiP

PDB CCD ID:

QK2

Number of entries in BioLiP:

Chemical formula:

C18 H24 F N3 O2

InChI:

InChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)

InChIKey:

KRRSQJOVDWYKHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1
OpenEye OEToolkits 2.0.7	Cc1cc2c(c(c1)F)NC(=O)N2C3CCN(CC3)C4CCOCC4

Name:

7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one

ChEMBL:

CHEMBL5095238

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).