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BioLiP

PDB CCD ID: FO5
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N4 O2 S
InChI: InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2
InChIKey: SSTGJZVDCOEUFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CC#N
CACTVS 3.370O=C(CC#N)N1CCC(CC1)c2onc(n2)c3sccc3
ACDLabs 12.01N#CCC(=O)N3CCC(c1onc(n1)c2sccc2)CC3
Name:3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile
ChEMBL: CHEMBL1773781
ZINC: ZINC000043199600
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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