BioLiP

PDB

BioLiP

PDB CCD ID:

A1CE6

Number of entries in BioLiP:

Chemical formula:

C10 H10 Cl2 N O5 P

InChI:

InChI=1S/C10H10Cl2NO5P/c11-8-4-7(5-9(12)6-8)10(14)13(15)2-1-3-19(16,17)18/h1,3-6,15H,2H2,(H2,16,17,18)/b3-1+

InChIKey:

JMOLQJRKPHLRKL-HNQUOIGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(cc(cc1Cl)Cl)C(=O)N(CC=CP(=O)(O)O)O
ACDLabs 14.52	Clc1cc(cc(Cl)c1)C(=O)N(O)C/C=C/P(=O)(O)O
OpenEye OEToolkits 3.1.0.0	c1c(cc(cc1Cl)Cl)C(=O)N(C/C=C/P(=O)(O)O)O
CACTVS 3.385	ON(CC=C[P](O)(O)=O)C(=O)c1cc(Cl)cc(Cl)c1
CACTVS 3.385	ON(C\C=C\[P](O)(O)=O)C(=O)c1cc(Cl)cc(Cl)c1

Name:

[(1E)-3-(3,5-dichloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid

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).