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1GB

Summary
Name:(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
Formula:C20 H19 N3 O3
Formal charge:0
Formula weight:349.383 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
OpenEye OEToolkits1.7.6(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cnc4ccccc34
InChIInChI1.03InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1
InChIKeyInChI1.03ZJDMXAAEAVGGSK-ROUUACIJSA-N
SMILES_CANONICALCACTVS3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
SMILESCACTVS3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3c[nH]c4ccccc34)NC2=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4ccc(cc4)O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4ccc(cc4)O

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PDB entries from 2024-07-10

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