BioLiP

PDB

BioLiP

PDB CCD ID:

G3R

Number of entries in BioLiP:

Chemical formula:

C19 H18 N6 O3

InChI:

InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)

InChIKey:

QPVNTDBWWRFMIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)NCCO)OCO2
CACTVS 3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)ccc5c2n1
ACDLabs 12.01	O1c2ccc(cc2OC1)Cc5nc3cc(NCCO)ccc3c4nc(nn45)N

Name:

2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol

ChEMBL:

CHEMBL3309998

ZINC:

ZINC000068250011

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).