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1G7

Summary
Name:(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:C18 H18 N2 O5
Formal charge:0
Formula weight:342.346 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
OpenEye OEToolkits1.7.6(3S,6S)-3-[[3,4-bis(oxidanyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3
InChIInChI1.03InChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
InChIKeyInChI1.03OCFXXSJPAMPFJD-KBPBESRZSA-N
SMILES_CANONICALCACTVS3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(O)c3)NC2=O)cc1
SMILESCACTVS3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(O)c3)NC2=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)O)O)O
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)O)O)O

218853

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