BioLiP

PDB

BioLiP

PDB CCD ID:

HAJ

Number of entries in BioLiP:

Chemical formula:

C17 H12 F N5 O2

InChI:

InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)

InChIKey:

OWLAKERMHYDWTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5cccc(F)c5c2n1
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)F)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5)N
ACDLabs 12.01	Fc1cccc2nc(n3nc(nc3c12)N)Cc4ccc5OCOc5c4

Name:

5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine

ChEMBL:

CHEMBL3309990

ZINC:

ZINC000068250015

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).