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SummaryGeometryRelated PDB entries

9BO

Summary
Name:(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
Formula:C21 H27 Cl O5
Formal charge:0
Formula weight:394.889 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
OpenEye OEToolkits2.0.6[(2~{S},3~{E},7~{E})-9-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-3,7-dimethyl-nona-3,7-dien-2-yl] ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(=O)OC(C)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChIInChI1.03InChI=1S/C21H27ClO5/c1-12(7-6-8-13(2)15(4)27-16(5)24)9-10-17-20(25)18(11-23)14(3)19(22)21(17)26/h8-9,11,15,25-26H,6-7,10H2,1-5H3/b12-9+,13-8+/t15-/m0/s1
InChIKeyInChI1.03YBGJUDVVSGWLOR-KYXQLXBKSA-N
SMILES_CANONICALCACTVS3.385C[C@H](OC(C)=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
SMILESCACTVS3.385C[CH](OC(C)=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@H](C)OC(=O)C)O)C=O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)OC(=O)C)O)C=O

227344

PDB entries from 2024-11-13

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