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- ChemComp-00U: (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 00U
NameName: (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid

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Chemical information

Composition
Formula: C15H19N3O3 / Number of atoms: 40 / Formula weight: 289.33 / Formal charge: 0
Others

1a46

Type: peptide-like / PDB classification: HETAIN / Three letter code: 00U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1A46
History
Create componentNov 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
CACTVS 3.370N[C]1(CCN2CC[CH](N2C1=O)C(O)=O)Cc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@]1(CCN2CC[C@H](N2C1=O)C(O)=O)Cc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03VSGVOMMUKACZDZ-SWLSCSKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
OpenEye OEToolkits 1.7.0(3S,6S,9S)-6-azanyl-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxylic acid

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PDB entries

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