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BioLiP

PDB CCD ID: JG1
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N3 O2
InChI: InChI=1S/C20H21N3O2/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3
CACTVS 3.370O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
ACDLabs 12.01O=C(c1nnc(o1)c2ncccc2)CCCCCCc3ccccc3
Name:7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
ChEMBL: CHEMBL178398
ZINC: ZINC000028130119
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)(download the PDF file).
  • 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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