BioLiP

PDB

BioLiP

PDB CCD ID:

Y09

Number of entries in BioLiP:

Chemical formula:

C15 H16 N O6 P

InChI:

InChI=1S/C15H16NO6P/c1-21-12-6-4-5-11(9-12)16-15(17)10-22-13-7-2-3-8-14(13)23(18,19)20/h2-9H,10H2,1H3,(H,16,17)(H2,18,19,20)

InChIKey:

RAGQGGPMVFHHRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cccc(c1)NC(=O)COc2ccccc2P(=O)(O)O
ACDLabs 12.01	O=P(O)(O)c2ccccc2OCC(=O)Nc1cccc(OC)c1
CACTVS 3.370	COc1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1

Name:

(2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid

ChEMBL:

CHEMBL4869639

ZINC:

ZINC000009530991

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).