BioLiP

PDB

BioLiP

PDB CCD ID:

51A

Number of entries in BioLiP:

Chemical formula:

C21 H17 F N6 O2

InChI:

InChI=1S/C21H17FN6O2/c22-16-6-7-18-14(8-9-30-18)15(16)10-23-21-24-11-17(19-27-25-12-28(19)21)26-20(29)13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,23,24)(H,26,29)

InChIKey:

HNOVSELXQVAOAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)Nc2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
CACTVS 3.385	Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c4ccccc4)c5nncn35

Name:

N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide

ChEMBL:

CHEMBL4856470

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).