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BioLiP

PDB CCD ID: L4U
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N2 O
InChI: InChI=1S/C13H20N2O/c1-9(2)11(4)7-13(16)15-12-8-14-6-5-10(12)3/h5-6,8-9,11H,7H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKey: PPQIRWKGFHIKDH-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1C)CC(C)C(C)C
CACTVS 3.385CC(C)[CH](C)CC(=O)Nc1cnccc1C
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C[C@H](C)C(C)C
CACTVS 3.385CC(C)[C@@H](C)CC(=O)Nc1cnccc1C
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)CC(C)C(C)C
Name:(3S)-3,4-dimethyl-N-(4-methylpyridin-3-yl)pentanamide
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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