BioLiP

PDB

BioLiP

PDB CCD ID:

RUE

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O6

InChI:

InChI=1S/C18H18N2O6/c21-16(19-26)11-20(9-12-3-1-5-14(7-12)17(22)23)10-13-4-2-6-15(8-13)18(24)25/h1-8,26H,9-11H2,(H,19,21)(H,22,23)(H,24,25)

InChIKey:

KHSBLMDTVROJFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)O)CN(Cc2cccc(c2)C(=O)O)CC(=O)NO
CACTVS 3.385	ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2cccc(c2)C(O)=O

Name:

3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;
3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid;
MWT-S-270;
CHEMBL4216076

ChEMBL:

CHEMBL4216076

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).