BioLiP

PDB

BioLiP

PDB CCD ID:

P9T

Number of entries in BioLiP:

Chemical formula:

C10 H7 F2 O5 P

InChI:

InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)

InChIKey:

RMYHVOFFXNNDCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2
CACTVS 3.385	O[P](O)(=O)CC1=CC(=O)Oc2cc(F)cc(F)c12
OpenEye OEToolkits 2.0.6	c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F

Name:

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

ChEMBL:

CHEMBL4533674

ZINC:

ZINC000621478413

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).