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SummaryGeometryRelated PDB entries

CW4

Summary
Name:(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
Formula:C16 H16 N2 O2
Formal charge:0
Formula weight:268.31 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
OpenEye OEToolkits2.0.6(4~{R})-4-(5-ethenylimidazol-1-yl)-3,3-dimethyl-4~{H}-isochromen-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C
InChIInChI1.03InChI=1S/C16H16N2O2/c1-4-11-9-17-10-18(11)14-12-7-5-6-8-13(12)15(19)20-16(14,2)3/h4-10,14H,1H2,2-3H3/t14-/m1/s1
InChIKeyInChI1.03OENGIJBYVFYSCZ-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C=C
SMILESCACTVS3.385CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C=C
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1([C@@H](c2ccccc2C(=O)O1)n3cncc3C=C)C
SMILESOpenEye OEToolkits2.0.6CC1(C(c2ccccc2C(=O)O1)n3cncc3C=C)C

218500

PDB entries from 2024-04-17

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