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BioLiP

PDB CCD ID: Y0O
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N O2
InChI: InChI=1S/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18)
InChIKey: OIXZVVLCCMRMDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cncc(c1)C#CCC2CCCCC2
OpenEye OEToolkits 2.0.7c1c(cncc1C(=O)O)C#CCC2CCCCC2
ACDLabs 12.01OC(=O)c1cc(C#CCC2CCCCC2)cnc1
Name:5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid
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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