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SummaryGeometryRelated PDB entries

CWQ

Summary
Name:2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
Formula:C29 H37 N4 O2
Formal charge:1
Formula weight:473.63 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1
InChIKeyInChI1.03JJYUCJIZTWRMMC-OAQYLSRUSA-O
SMILES_CANONICALCACTVS3.385C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
SMILESCACTVS3.385C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
SMILES_CANONICALOpenEye OEToolkits2.0.6C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O
SMILESOpenEye OEToolkits2.0.6C[NH+](C)CCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O

218500

PDB entries from 2024-04-17

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