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BioLiP

PDB CCD ID: K84
Number of entries in BioLiP: 2
Chemical formula: C25 H37 N3 O2
InChI: InChI=1S/C25H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
InChIKey: SUSLQAWJWPTQHX-KTKRTIGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCC=CCCCCCCCC(=O)c1nnc(o1)c2ccccn2
CACTVS 3.352CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2ccccn2
CACTVS 3.352CCCCCCCCC=CCCCCCCCC(=O)c1oc(nn1)c2ccccn2
OpenEye OEToolkits 1.7.0CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(o1)c2ccccn2
ACDLabs 11.02O=C(c1nnc(o1)c2ncccc2)CCCCCCC\C=C/CCCCCCCC
Name:(9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
ChEMBL: CHEMBL178563
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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