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BioLiP

PDB CCD ID: HG9
Number of entries in BioLiP: 3
Chemical formula: C17 H35 N O7
InChI: InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1
InChIKey: REPLXGVUTGZQCG-WTTBNOFXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO
CACTVS 3.341CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
ACDLabs 10.04O=C(N(CCO)CC(O)C(O)C(O)C(O)CO)CCCCCCCC
Name:1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL;
HG9A-9;
NONANOYL-N-HYDROXYETHYLGLUCAMIDE
DrugBank: DB01970
ZINC: ZINC000014880162
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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