BioLiP

PDB

BioLiP

PDB CCD ID:

XT5

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O2

InChI:

InChI=1S/C19H19N3O2/c1-13-4-2-3-5-18(13)24-19-9-6-14(10-17(19)23)11-22-12-16(20-21-22)15-7-8-15/h2-6,9-10,12,15,23H,7-8,11H2,1H3

InChIKey:

VWPWFFSOJLWTDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1Oc2ccc(Cn3cc(nn3)C4CC4)cc2O
OpenEye OEToolkits 2.0.6	Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)C4CC4

Name:

5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol

ZINC:

ZINC000584905757

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).