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BioLiP

PDB CCD ID: RDI
Number of entries in BioLiP: 1
Chemical formula: C18 H23 Cl O6
InChI: InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16?,17+/m1/s1
InChIKey: AECPBJMOGBFQDN-NIODCRKGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1C[CH]2O[CH]2CCCCC(=O)C[CH]3[CH](Cl)C(=O)CC(=O)[CH]3C(=O)O1
ACDLabs 10.04O=C2CC(=O)C(Cl)C3CC(=O)CCCCC1OC1CC(OC(=O)C23)C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H]2[C@H](O2)CCCCC(=O)CC3C(C(=O)CC(=O)C3Cl)C(=O)O1
OpenEye OEToolkits 1.5.0CC1CC2C(O2)CCCCC(=O)CC3C(C(=O)CC(=O)C3Cl)C(=O)O1
CACTVS 3.341C[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)C[C@H]3[C@H](Cl)C(=O)CC(=O)[C@H]3C(=O)O1
Name:RADICICOL
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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