BioLiP

PDB

BioLiP

PDB CCD ID:

SGE

Number of entries in BioLiP:

Chemical formula:

C20 H15 N O4

InChI:

InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

InChIKey:

CIUHLXZTZWTVFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CN1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OCO6
OpenEye OEToolkits 1.7.0	C[N@@]1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OCO6
CACTVS 3.352	CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

Name:

13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine

ChEMBL:

CHEMBL465678

ZINC:

ZINC000000895645

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).