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SummaryGeometryRelated PDB entries

A1H7E

Summary
Name:[1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
Formula:C29 H41 N3 O7
Formal charge:0
Formula weight:543.652 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[1-(2-hydroxyethyl)pyrazol-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/C29H41N3O7/c1-36-24-15-22(16-25(37-2)27(24)38-3)26(21-9-5-4-6-10-21)28(34)32-12-8-7-11-23(32)29(35)39-19-20-17-30-31(18-20)13-14-33/h15-18,21,23,26,33H,4-14,19H2,1-3H3/t23-,26-/m0/s1
InChIKeyInChI1.06NKOOEKXFGPRCRA-OZXSUGGESA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(CCO)c4
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(CCO)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)CCO
SMILESOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4cnn(c4)CCO

222415

数据于2024-07-10公开中

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