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SummaryGeometryRelated PDB entries

A1ICW

Summary
Name:3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:C34 H38 N4 O3
Formal charge:0
Formula weight:550.691 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C34H38N4O3/c39-32(37-21-17-34(41,18-22-37)24-38-25-35-31-14-8-7-13-29(31)33(38)40)28-16-20-36(19-15-26-9-3-1-4-10-26)23-30(28)27-11-5-2-6-12-27/h1-14,25,28,30,41H,15-24H2/t28-,30+/m1/s1
InChIKeyInChI1.06RLVSZASCPMMLKY-DGPALRBDSA-N
SMILES_CANONICALCACTVS3.385OC1(CCN(CC1)C(=O)[C@@H]2CCN(CCc3ccccc3)C[C@H]2c4ccccc4)CN5C=Nc6ccccc6C5=O
SMILESCACTVS3.385OC1(CCN(CC1)C(=O)[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C=Nc6ccccc6C5=O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)CCN2CC[C@H]([C@@H](C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CCN2CCC(C(C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O

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PDB entries from 2026-01-21

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