BioLiP

PDB

BioLiP

PDB CCD ID:

JRO

Number of entries in BioLiP:

Chemical formula:

C14 H10 O5

InChI:

InChI=1S/C14H10O5/c1-6-2-7-3-10-9(4-8(7)14(18)19-6)11(15)5-12(16)13(10)17/h2-5,15-17H,1H3

InChIKey:

JSPFABGVYLULRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C3OC(=Cc2c3cc1c(O)cc(O)c(O)c1c2)C
OpenEye OEToolkits 1.7.2	CC1=Cc2cc3c(cc2C(=O)O1)c(cc(c3O)O)O
CACTVS 3.370	CC1=Cc2cc3c(O)c(O)cc(O)c3cc2C(=O)O1

Name:

6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one

ZINC:

ZINC000095921063

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).