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SummaryGeometryRelated PDB entries

A1H7U

Summary
Name:(1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
Formula:C29 H41 N3 O6
Formal charge:0
Formula weight:527.652 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C29H41N3O6/c1-19-22(17-30-31(19)2)18-38-29(34)23-13-9-10-14-32(23)28(33)26(20-11-7-6-8-12-20)21-15-24(35-3)27(37-5)25(16-21)36-4/h15-17,20,23,26H,6-14,18H2,1-5H3/t23-,26-/m0/s1
InChIKeyInChI1.06PSPZXGLIXLRMAD-OZXSUGGESA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4C
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(C)c4C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cnn1C)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
SMILESOpenEye OEToolkits2.0.7Cc1c(cnn1C)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4

223532

PDB entries from 2024-08-07

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