BioLiP

PDB

BioLiP

PDB CCD ID:

XY1

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O3

InChI:

InChI=1S/C15H15N3O3/c16-8-7-10-1-6-14(19)13(9-10)18-17-12-4-2-11(3-5-12)15(20)21/h1-6,9,19H,7-8,16H2,(H,20,21)/b18-17+

InChIKey:

DJIUQBSMFISUJY-ISLYRVAYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=O)O)/N=N/c2cc(ccc2O)CCN
CACTVS 3.385	NCCc1ccc(O)c(c1)N=Nc2ccc(cc2)C(O)=O
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=O)O)N=Nc2cc(ccc2O)CCN
ACDLabs 12.01	O=C(O)c2ccc(/N=N/c1cc(ccc1O)CCN)cc2

Name:

4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid;
4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid

ZINC:

ZINC000098209624

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).