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SummaryGeometryRelated PDB entries

I0Z

Summary
Name:1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one
Formula:C29 H39 N5 O2
Formal charge:0
Formula weight:489.652 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C29H39N5O2/c1-20(2)32-14-11-23(12-15-32)29(36)33-13-7-8-22(17-33)18-34-26-10-6-5-9-25(26)30-27(34)24-16-21(3)28(35)31(4)19-24/h5-6,9-10,16,19-20,22-23H,7-8,11-15,17-18H2,1-4H3/t22-/m1/s1
InChIKeyInChI1.06WSHVXKCBHNIVJO-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385CC(C)N1CCC(CC1)C(=O)N2CCC[C@H](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
SMILESCACTVS3.385CC(C)N1CCC(CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2C[C@@H]4CCCN(C4)C(=O)C5CCN(CC5)C(C)C
SMILESOpenEye OEToolkits2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCCN(C4)C(=O)C5CCN(CC5)C(C)C

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PDB entries from 2024-07-10

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