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SummaryGeometryRelated PDB entries

1H3

Summary
Name:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
Formula:C18 H17 N O3
Formal charge:0
Formula weight:295.332 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
OpenEye OEToolkits1.7.63-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxidanyl(phenyl)methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
InChIInChI1.03InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m0/s1
InChIKeyInChI1.03FEQUIPXIENTMJN-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.370Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3ccccc3
SMILESCACTVS3.370Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3ccccc3)O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3)O

222415

PDB entries from 2024-07-10

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