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BioLiP Library

PDB CCD ID: 8CN
Number of entries in BioLiP: 1
Chemical formula: C9 H18 N2 O
InChI: InChI=1S/C9H18N2O/c1-7-5-3-4-6-11(7)9(12)8(2)10/h7-8H,3-6,10H2,1-2H3/t7-,8+/m0/s1
InChIKey: FZZIMRQDJKXDFD-JGVFFNPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N)C(=O)N1CCCC[CH]1C
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CC1CCCCN1C(=O)C(C)N
CACTVS 3.385C[C@@H](N)C(=O)N1CCCC[C@@H]1C
OpenEye OEToolkits 2.0.7C[C@H]1CCCCN1C(=O)[C@@H](C)N
Name:(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
ZINC: ZINC000019436291
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)(download the PDF file).
  • 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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