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BioLiP

PDB CCD ID: L5I
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O
InChI: InChI=1S/C13H18N2O/c1-9-5-6-14-8-12(9)15-13(16)10(2)7-11-3-4-11/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKey: SRXLGHBNKKQZHE-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(C)CC2CC2
ACDLabs 12.01O=C(Nc1cnccc1C)C(C)CC1CC1
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@H](C)CC2CC2
CACTVS 3.385C[C@H](CC1CC1)C(=O)Nc2cnccc2C
CACTVS 3.385C[CH](CC1CC1)C(=O)Nc2cnccc2C
Name:(2R)-3-cyclopropyl-2-methyl-N-(4-methylpyridin-3-yl)propanamide
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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