BioLiP

PDB

BioLiP

PDB CCD ID:

C8A

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O6 P2

InChI:

InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)

InChIKey:

UUWAWXLKQDUPIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.385	O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
ACDLabs 12.01	c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2

Name:

{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)

ChEMBL:

CHEMBL198013

ZINC:

ZINC000013673771

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).