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SummaryGeometryRelated PDB entries

TSN

Summary
Name:TRICHOSTATIN A
Synonyms:7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE
Formula:C17 H22 N2 O3
Formal charge:0
Formula weight:302.368 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
OpenEye OEToolkits1.5.0(2E,4E,6R)-7-(4-dimethylaminophenyl)-N-hydroxy-4,6-dimethyl-7-oxo-hepta-2,4-dienamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NO)\C=C\C(=C\C(C(=O)c1ccc(N(C)C)cc1)C)C
SMILES_CANONICALCACTVS3.341C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
SMILESCACTVS3.341C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
SMILESOpenEye OEToolkits1.5.0CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
InChIInChI1.03InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
InChIKeyInChI1.03RTKIYFITIVXBLE-QEQCGCAPSA-N

227344

PDB entries from 2024-11-13

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