BioLiP

PDB

BioLiP

PDB CCD ID:

XSQ

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2

InChI:

InChI=1S/C17H17N3O2/c1-20-16(18-19-17(20)21)13-8-12-4-2-3-5-14(12)15(9-13)22-10-11-6-7-11/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,21)

InChIKey:

SIGMUVUDETZLCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=NNC1=O)c2cc3ccccc3c(c2)OCC4CC4
ACDLabs 12.01	O=C1NN=C(c2cc(OCC3CC3)c3ccccc3c2)N1C
CACTVS 3.385	CN1C(=O)NN=C1c2cc(OCC3CC3)c4ccccc4c2

Name:

(5M)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

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).