BioLiP

PDB

BioLiP

PDB CCD ID:

17N

Number of entries in BioLiP:

Chemical formula:

C18 H12 O7

InChI:

InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)

InChIKey:

KTEBZKXXNMHJFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
ACDLabs 12.01	O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O
OpenEye OEToolkits 1.7.0	COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O

Name:

8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid

ChEMBL:

CHEMBL1087295

ZINC:

ZINC000049049007

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).