BioLiP

PDB

BioLiP

PDB CCD ID:

NPE

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O7 P

InChI:

InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

InChIKey:

XVVZSEXTAACTPS-UHFFFAOYSA-M

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)CCCC[P]([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCCC(=O)O)[O-]
ACDLabs 10.04	O=P([O-])(Oc1ccc(cc1)[N+]([O-])=O)CCCCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCCC(=O)O)[O-]

Name:

5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

DrugBank:

DB08296

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).