BioLiP

PDB

BioLiP

PDB CCD ID:

TWB

Number of entries in BioLiP:

Chemical formula:

C12 H13 O5 P

InChI:

InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)

InChIKey:

XVHQGEOFAUWESF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C
ACDLabs 12.01	Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O

Name:

[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChEMBL:

CHEMBL4560587

ZINC:

ZINC000020762991

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).