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SummaryGeometryRelated PDB entries

T73

Summary
Name:(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
Formula:C17 H22 O3
Formal charge:0
Formula weight:274.355 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
OpenEye OEToolkits2.0.4[(1~{S},3~{R},4~{S})-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 4-oxidanylbenzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC1C2(C(C(C1)CC2)(C)C)C)c3ccc(cc3)O
InChIInChI1.03InChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+,17+/m0/s1
InChIKeyInChI1.03WZBMPPVYPMMRNT-DXCKQFNASA-N
SMILES_CANONICALCACTVS3.385CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)c3ccc(O)cc3
SMILESCACTVS3.385CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)c3ccc(O)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.4C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)c3ccc(cc3)O
SMILESOpenEye OEToolkits2.0.4CC1(C2CCC1(C(C2)OC(=O)c3ccc(cc3)O)C)C

219869

PDB entries from 2024-05-15

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