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SummaryGeometryRelated PDB entries

7J6

Summary
Name:1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone
Formula:C28 H38 N5 O3
Formal charge:1
Formula weight:492.633 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})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C28H37N5O3/c1-20-17-32(24(16-29-20)27(35)31-9-11-36-12-10-31)18-25(34)33-19-28(2,3)26-23(33)14-22(15-30-26)13-21-7-5-4-6-8-21/h4-8,14-15,20,24,29H,9-13,16-19H2,1-3H3/p+1/t20-,24-/m1/s1
InChIKeyInChI1.03OVTBGVLYQSDVGG-HYBUGGRVSA-O
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)C(=O)N5CCOCC5
SMILESCACTVS3.385C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)C(=O)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H]1CN([C@H](C[NH2+]1)C(=O)N2CCOCC2)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C
SMILESOpenEye OEToolkits2.0.6CC1CN(C(C[NH2+]1)C(=O)N2CCOCC2)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C

222415

数据于2024-07-10公开中

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