BioLiP

PDB

BioLiP

PDB CCD ID:

890

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3

InChI:

InChI=1S/C17H16N2O3/c1-19(11-7-8-16(21-2)13(18)9-11)14-10-17(20)22-15-6-4-3-5-12(14)15/h3-10H,18H2,1-2H3

InChIKey:

BSBGOXRTSLNAPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(c1ccc(c(c1)N)OC)C2=CC(=O)Oc3c2cccc3
CACTVS 3.385	COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23

Name:

4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one

ChEMBL:

CHEMBL4591592

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).