BioLiP

PDB

BioLiP

PDB CCD ID:

GTV

Number of entries in BioLiP:

Chemical formula:

C12 H13 O5 P

InChI:

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

InChIKey:

APYPWKQCSUQQTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
ACDLabs 12.01	Cc2cc(C)c1C(CP(O)(O)=O)=CC(=O)Oc1c2
OpenEye OEToolkits 2.0.6	Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C

Name:

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

ChEMBL:

CHEMBL4545793

ZINC:

ZINC000020760687

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).