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BioLiP

PDB CCD ID: 6RW
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N2 O2 S
InChI: InChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1
InChIKey: BFFKQDIRHHTNOE-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC2CCCC2S(=O)(=O)C
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC2CCC[C@@H]2S(=O)(=O)C
CACTVS 3.385Cc1ncccc1N[C@@H]2CCC[C@@H]2[S](C)(=O)=O
CACTVS 3.385Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O
Name:2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine
ZINC: ZINC000091495797
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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