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BioLiP

PDB CCD ID: 1BW
Number of entries in BioLiP: 2
Chemical formula: C10 H20 N2 O4
InChI: InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-7(5-13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7+,9+,10+/m0/s1
InChIKey: VBNOVDONOYTBSV-MVHNUAHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC(=O)NC1CNC(C(C1O)O)CO
OpenEye OEToolkits 1.7.6CCCC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO
CACTVS 3.370CCCC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1C(O)C(O)C(NC1)CO)CCC
CACTVS 3.370CCCC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O
Name:N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide
ZINC: ZINC000095921205
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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