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SummaryGeometryRelated PDB entries

0LQ

Summary
Name:(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
Formula:C32 H29 N3 O2
Formal charge:0
Formula weight:487.592 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
OpenEye OEToolkits1.7.6(4aS,7aS)-1,4-bis(diphenylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b]pyrazine-2,3-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)C(c5ccccc5)c6ccccc6
InChIInChI1.03InChI=1S/C32H29N3O2/c36-31-32(37)35(30(25-17-9-3-10-18-25)26-19-11-4-12-20-26)28-22-33-21-27(28)34(31)29(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,27-30,33H,21-22H2/t27-,28-/m0/s1
InChIKeyInChI1.03YLCOBFHUORVRLI-NSOVKSMOSA-N
SMILES_CANONICALCACTVS3.370O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
SMILESCACTVS3.370O=C1N([CH]2CNC[CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(c2ccccc2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6

218853

PDB entries from 2024-04-24

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