BioLiP

PDB

BioLiP

PDB CCD ID:

LO9

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O3

InChI:

InChI=1S/C18H16N2O3/c1-21-15-5-12(6-16(7-15)22-2)9-20-10-14-4-3-13-8-19-23-18(13)17(14)11-20/h3-8,10-11H,9H2,1-2H3

InChIKey:

GVTUEXALHVXNOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(Cn2cc3ccc4cnoc4c3c2)cc(OC)c1
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1)OC)Cn2cc3ccc4cnoc4c3c2

Name:

7-[(3,5-dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole

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).