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SummaryGeometryRelated PDB entries

7HU

Summary
Name:1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone
Formula:C25 H35 N4 O2
Formal charge:1
Formula weight:423.571 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.61-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H34N4O2/c1-18-14-28(21(13-26-18)16-31-4)15-23(30)29-17-25(2,3)24-22(29)11-20(12-27-24)10-19-8-6-5-7-9-19/h5-9,11-12,18,21,26H,10,13-17H2,1-4H3/p+1/t18-,21-/m1/s1
InChIKeyInChI1.03HHAFFIKQZNSDIS-WIYYLYMNSA-O
SMILES_CANONICALCACTVS3.385COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23
SMILESCACTVS3.385COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(cn3)Cc4ccccc4)(C)C
SMILESOpenEye OEToolkits2.0.6CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(cn3)Cc4ccccc4)(C)C

223532

數據於2024-08-07公開中

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