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BioLiP

PDB CCD ID: LL4
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N3 O2 S
InChI: InChI=1S/C17H23N3O2S/c1-12(2)5-6-15(21)20-9-7-13(8-10-20)17-18-16(19-22-17)14-4-3-11-23-14/h3-4,11-13H,5-10H2,1-2H3
InChIKey: QWPAQBJBWLSPSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CCC(=O)N1CCC(CC1)c2nc(no2)c3cccs3
ACDLabs 12.01O=C(N3CCC(c1onc(n1)c2sccc2)CC3)CCC(C)C
CACTVS 3.370CC(C)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
Name:4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
ChEMBL: CHEMBL1773953
ZINC: ZINC000071329339
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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