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BioLiP

PDB CCD ID: 9BL
Number of entries in BioLiP: 1
Chemical formula: C19 H23 Cl O5
InChI: InChI=1S/C19H23ClO5/c1-11(6-5-7-12(2)19(24)25-4)8-9-14-17(22)15(10-21)13(3)16(20)18(14)23/h7-8,10,22-23H,5-6,9H2,1-4H3/b11-8+,12-7+
InChIKey: MGCXWBJRVAUHQF-NFLJZBCPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(=O)OC)O)C=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)OC)O)C=O
CACTVS 3.385COC(=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
ACDLabs 12.01COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
Name:methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
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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