BioLiP

PDB

BioLiP

PDB CCD ID:

A1CFA

Number of entries in BioLiP:

Chemical formula:

C10 H11 Cl N O5 P

InChI:

InChI=1S/C10H11ClNO5P/c11-9-4-2-8(3-5-9)10(13)12(14)6-1-7-18(15,16)17/h1-5,7,14H,6H2,(H2,15,16,17)/b7-1+

InChIKey:

JQNHMGORVLNPLD-LREOWRDNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C(=O)N(C/C=C/P(=O)(O)O)O)Cl
CACTVS 3.385	ON(C\C=C\[P](O)(O)=O)C(=O)c1ccc(Cl)cc1
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C(=O)N(CC=CP(=O)(O)O)O)Cl
ACDLabs 14.52	O=C(c1ccc(Cl)cc1)N(O)C/C=C/P(=O)(O)O
CACTVS 3.385	ON(CC=C[P](O)(O)=O)C(=O)c1ccc(Cl)cc1

Name:

[(1E)-3-(4-chloro-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).