BioLiP

PDB

BioLiP

PDB CCD ID:

VPS

Number of entries in BioLiP:

Chemical formula:

C17 H12 N6 O3

InChI:

InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23)

InChIKey:

WKFGNLUJVJDVRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1
ACDLabs 12.01	c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O

Name:

3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic 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).