BioLiP

PDB

BioLiP

PDB CCD ID:

XJE

Number of entries in BioLiP:

Chemical formula:

C12 H13 O6 P

InChI:

InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)

InChIKey:

OPIKUXFTGMKVTE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O
CACTVS 3.385	COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12
ACDLabs 12.01	COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O

Name:

[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChEMBL:

CHEMBL4553679

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).