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- ChemComp-SBC: 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SBC
NameName: 1-[4-(aminosulfonyl)phenyl]-1,6-dihydropyrazolo[3,4-E]indazole-3-carboxamide
Synonyms: 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE

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Chemical information

Composition
Formula: C15H12N6O3S / Number of atoms: 37 / Formula weight: 356.359 / Formal charge: 0
Others

2bkz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SBC / Model coordinates PDB-ID: 2BKZ
History
Create componentFeb 23, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=S(=O)(N)c1ccc(cc1)n4nc(c3c4c2cnnc2cc3)C(=O)N
CACTVS 3.341NC(=O)c1nn(c2ccc(cc2)[S](N)(=O)=O)c3c4cn[nH]c4ccc13
OpenEye OEToolkits 1.5.0c1cc(ccc1n2c3c(ccc4c3cn[nH]4)c(n2)C(=O)N)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1nn(c2ccc(cc2)[S](N)(=O)=O)c3c4cn[nH]c4ccc13
OpenEye OEToolkits 1.5.0c1cc(ccc1n2c3c(ccc4c3cn[nH]4)c(n2)C(=O)N)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)

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InChIKey

InChI 1.03HGAKLLFPOGATII-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(4-sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide
OpenEye OEToolkits 1.5.01-(4-sulfamoylphenyl)-6H-pyrazolo[5,4-e]indazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2bkz:
STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611

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