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BioLiP

PDB CCD ID: L2I
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O
InChI: InChI=1S/C16H19N3O/c1-17-11-9-15(13-6-3-2-4-7-13)16(20)19-14-8-5-10-18-12-14/h2-8,10,12,15,17H,9,11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKey: AMGHFKIRDXLNJU-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCC[CH](C(=O)Nc1cccnc1)c2ccccc2
ACDLabs 12.01O=C(Nc1cccnc1)C(CCNC)c1ccccc1
OpenEye OEToolkits 2.0.7CNCC[C@@H](c1ccccc1)C(=O)Nc2cccnc2
OpenEye OEToolkits 2.0.7CNCCC(c1ccccc1)C(=O)Nc2cccnc2
CACTVS 3.385CNCC[C@H](C(=O)Nc1cccnc1)c2ccccc2
Name:(2S)-4-(methylamino)-2-phenyl-N-(pyridin-3-yl)butanamide
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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