BioLiP

PDB

BioLiP

PDB CCD ID:

JPH

Number of entries in BioLiP:

Chemical formula:

C17 H17 N5 O3

InChI:

InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)

InChIKey:

HUPUXSMUAITIDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4
CACTVS 3.385	CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1

Name:

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one

ZINC:

ZINC000067692217

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).