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BioLiP

PDB CCD ID: ZXA
Number of entries in BioLiP: 2
Chemical formula: C9 H18 N2 O4
InChI: InChI=1S/C9H18N2O4/c1-4-7(13)9(15)8(14)6(11-4)3-10-5(2)12/h4,6-9,11,13-15H,3H2,1-2H3,(H,10,12)/t4-,6+,7+,8+,9+/m0/s1
InChIKey: PCXCXTZASITUBF-GDJKBKKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1N[CH](CNC(C)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341C[C@@H]1N[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)C)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)C)O)O)O
ACDLabs 10.04O=C(NCC1NC(C(O)C(O)C1O)C)C
Name:N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
ChEMBL: CHEMBL1236993
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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