BioLiP

PDB

BioLiP

PDB CCD ID:

97O

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O4

InChI:

InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)

InChIKey:

LOJZGYGSTOWCFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4OC)OC)OC
CACTVS 3.385	COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23

Name:

6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole

ChEMBL:

CHEMBL4438836

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).