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BioLiP

PDB CCD ID: JPH
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4
CACTVS 3.385CC1=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, Peter L 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).

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