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58L

Summary
Name:demethylated cyclopeptin
Formula:C16 H14 N2 O2
Formal charge:0
Formula weight:266.295 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-3-benzyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
OpenEye OEToolkits1.9.2(3S)-3-(phenylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(NC(Cc1ccccc1)C(=O)Nc3c2cccc3)=O
InChIInChI1.03InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyInChI1.03IOYQGXYNQRRATP-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385O=C1Nc2ccccc2C(=O)N[C@H]1Cc3ccccc3
SMILESCACTVS3.385O=C1Nc2ccccc2C(=O)N[CH]1Cc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(cc1)C[C@H]2C(=O)Nc3ccccc3C(=O)N2
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CC2C(=O)Nc3ccccc3C(=O)N2

223532

PDB entries from 2024-08-07

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