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BioLiP

PDB CCD ID: ZXD
Number of entries in BioLiP: 2
Chemical formula: C8 H17 N O3
InChI: InChI=1S/C8H17NO3/c1-4(2)6-8(12)7(11)5(10)3-9-6/h4-12H,3H2,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKey: WNBLNSHOIGFFFW-VGRMVHKJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C1C(C(C(CN1)O)O)O
CACTVS 3.341CC(C)[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(C)[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O
CACTVS 3.341CC(C)[CH]1NC[CH](O)[CH](O)[CH]1O
ACDLabs 10.04OC1C(NCC(O)C1O)C(C)C
Name:(2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol
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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