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BioLiP Library

PDB CCD ID: W0R
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N2 O S
InChI: InChI=1S/C12H18N2OS/c1-10(2)9-16-7-5-12(15)14-11-4-3-6-13-8-11/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,14,15)
InChIKey: ATVMGBCJNMLOMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)CSCCC(=O)Nc1cccnc1
ACDLabs 12.01O=C(Nc1cccnc1)CCSCC(C)C
Name:3-[(2-methylpropyl)sulfanyl]-N-(pyridin-3-yl)propanamide
ZINC: ZINC000042653642
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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