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QFD

Summary
Name:(3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula:C19 H20 N2 O5
Formal charge:0
Formula weight:356.373 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
OpenEye OEToolkits2.0.7(3~{S},6~{S})-3-[[4-(hydroxymethyloxy)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3c(ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)OCO
InChIInChI1.03InChI=1S/C19H20N2O5/c22-11-26-15-7-3-13(4-8-15)10-17-19(25)20-16(18(24)21-17)9-12-1-5-14(23)6-2-12/h1-8,16-17,22-23H,9-11H2,(H,20,25)(H,21,24)/t16-,17-/m0/s1
InChIKeyInChI1.03XYLVFIWANSQWOX-IRXDYDNUSA-N
SMILES_CANONICALCACTVS3.385OCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
SMILESCACTVS3.385OCOc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)OCO)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)OCO)O

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PDB entries from 2024-07-17

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