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BioLiP

PDB CCD ID: UZ8
Number of entries in BioLiP: 6
Chemical formula: C11 H14 N2 O S
InChI: InChI=1S/C11H14N2OS/c1-15-10-9(5-4-6-12-10)11(14)13-7-2-3-8-13/h4-6H,2-3,7-8H2,1H3
InChIKey: NVMKKNCLFDOZEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cccnc1SC)N1CCCC1
OpenEye OEToolkits 2.0.7CSc1c(cccn1)C(=O)N2CCCC2
CACTVS 3.385CSc1ncccc1C(=O)N2CCCC2
Name:[2-(methylsulfanyl)pyridin-3-yl](pyrrolidin-1-yl)methanone
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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