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BioLiP

PDB CCD ID: QGA
Number of entries in BioLiP: 1
Chemical formula: C17 H33 N O7
InChI: InChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1
InChIKey: AHJZPLOICPCLQM-HDEZJCGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O
ACDLabs 10.04O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1
CACTVS 3.341OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
CACTVS 3.341OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1
Name:1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL
ZINC: ZINC000016052245
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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