BioLiP

PDB

BioLiP

PDB CCD ID:

IU7

Number of entries in BioLiP:

Chemical formula:

C18 H16 N4 O5

InChI:

InChI=1S/C18H16N4O5/c19-8-9-27-12-6-4-11(5-7-12)14-10-22(21-20-14)15-3-1-2-13(17(23)24)16(15)18(25)26/h1-7,10H,8-9,19H2,(H,23,24)(H,25,26)

InChIKey:

TYDFCECEJXFCRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)n2cc(nn2)c3ccc(cc3)OCCN)C(=O)O)C(=O)O
CACTVS 3.385	NCCOc1ccc(cc1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O

Name:

3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid

ChEMBL:

CHEMBL5630785

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).