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BioLiP

PDB CCD ID: PBO
Number of entries in BioLiP: 1
Chemical formula: C9 H11 N O
InChI: InChI=1S/C9H11NO/c1-2-4-9(11)8-5-3-6-10-7-8/h3,5-7H,2,4H2,1H3
InChIKey: JORUAYHMUWRFNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCC(=O)c1cccnc1
ACDLabs 10.04O=C(c1cccnc1)CCC
Name:1-PYRIDIN-3-YLBUTAN-1-ONE
ZINC: ZINC000005972858
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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