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9BL

Summary
Name:methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
Formula:C19 H23 Cl O5
Formal charge:0
Formula weight:366.836 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
OpenEye OEToolkits2.0.6methyl (2~{E},6~{E})-8-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-2,6-dimethyl-octa-2,6-dienoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChIInChI1.03InChI=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+
InChIKeyInChI1.03MGCXWBJRVAUHQF-NFLJZBCPSA-N
SMILES_CANONICALCACTVS3.385COC(=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
SMILESCACTVS3.385COC(=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)OC)O)C=O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(=O)OC)O)C=O

225158

PDB entries from 2024-09-18

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