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BioLiP

PDB CCD ID: OEV
Number of entries in BioLiP: 1
Chemical formula: C15 H29 N O4
InChI: InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKey: UPZUHYMBTUUPML-KBXIAJHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04OC1C(=CC(NCCCCCCCC)C(O)C1O)CO
CACTVS 3.341CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H]1O)O)O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCNC1C=C(C(C(C1O)O)O)CO
Name:(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
ChEMBL: CHEMBL1234952
DrugBank: DB08321
ZINC: ZINC000014175217
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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