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AOQ

Summary
Name:2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione
Synonyms:Atovaquone
Formula:C22 H19 Cl O3
Formal charge:0
Formula weight:366.837 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione
OpenEye OEToolkits1.9.22-[4-(4-chlorophenyl)cyclohexyl]-3-oxidanyl-naphthalene-1,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C=3O)CC4
InChIInChI1.03InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
InChIKeyInChI1.03KUCQYCKVKVOKAY-CTYIDZIISA-N
SMILES_CANONICALCACTVS3.385OC1=C([C@H]2CC[C@@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
SMILESCACTVS3.385OC1=C([CH]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl

218500

PDB entries from 2024-04-17

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