BioLiP

PDB

BioLiP

PDB CCD ID:

IK9

Number of entries in BioLiP:

Chemical formula:

C19 H17 F N6 O3

InChI:

InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)

InChIKey:

VTYBTDCJZWSDTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCNc1cc(F)cc2N=C(Cc3ccc4OCOc4c3)N5NC(=N)N=C5c12
OpenEye OEToolkits 1.7.6	c1cc2c(cc1CC3=Nc4cc(cc(c4C5=NC(=N)NN35)NCCO)F)OCO2
ACDLabs 12.01	Fc3cc2N=C(N1C(=NC(=[N@H])N1)c2c(NCCO)c3)Cc4ccc5OCOc5c4

Name:

2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol

ChEMBL:

CHEMBL3310152

ZINC:

ZINC000098209023

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).