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BioLiP

PDB CCD ID: I8J
Number of entries in BioLiP: 2
Chemical formula: C9 H14 F N O2 S
InChI: InChI=1S/C9H14FNO2S/c1-9(4-5-9)14(12,13)11-6-2-3-8(10)7-11/h3H,2,4-7H2,1H3
InChIKey: USHLSOPQTSXCNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC1)S(=O)(=O)N2CCC=C(C2)F
CACTVS 3.385CC1(CC1)[S](=O)(=O)N2CCC=C(F)C2
ACDLabs 12.01FC=1CN(CCC=1)S(=O)(=O)C1(C)CC1
Name:5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine
ZINC: ZINC000336265005
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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