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00U

Summary
Name:(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
Formula:C15 H19 N3 O3
Formal charge:0
Formula weight:289.33 Da
Component type:peptide-like

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
OpenEye OEToolkits1.7.0(3S,6S,9S)-6-azanyl-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
SMILES_CANONICALCACTVS3.370N[C@]1(CCN2CC[C@H](N2C1=O)C(O)=O)Cc3ccccc3
SMILESCACTVS3.370N[C]1(CCN2CC[CH](N2C1=O)C(O)=O)Cc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)O)N
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)O)N
InChIInChI1.03InChI=1S/C15H19N3O3/c16-15(10-11-4-2-1-3-5-11)7-9-17-8-6-12(13(19)20)18(17)14(15)21/h1-5,12H,6-10,16H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyInChI1.03VSGVOMMUKACZDZ-SWLSCSKDSA-N

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PDB entries from 2024-09-11

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