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BioLiP Library

PDB CCD ID: 9BU
Number of entries in BioLiP: 1
Chemical formula: C22 H29 Cl O5
InChI: InChI=1S/C22H29ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h8,10,12-13,25-26H,6-7,9,11H2,1-5H3/b14-8+,15-10+
InChIKey: CDSDGHDLPGSGAB-UYSZGSBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C(=O)OCC=C(C)CCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
CACTVS 3.385CC(C)C(=O)OC\C=C(/C)CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
ACDLabs 12.01CC(C)C(=O)OC[C@H]=C(C)CC\C(=C\Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC(=CCOC(=O)C(C)C)C)O)C=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C(=C/COC(=O)C(C)C)/C)O)C=O
Name:(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
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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