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- ChemComp-I1P: 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]- -

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Basic information

EntryDatabase: PDB chemical components / ID: I1P
NameName: 2-[4-(N-(3-dimethylaminopropyl)sulphamoyl)anilino]-
Synonyms: N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE

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Chemical information

Composition
Formula: C21H24N8O2S / Number of atoms: 56 / Formula weight: 452.533 / Formal charge: 0
Others

1urw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I1P / Model coordinates PDB-ID: 1URW
History
Create componentNov 11, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)(NCCCN(C)C)c1ccc(cc1)Nc2nccc(n2)c3cnc4cccnn34
CACTVS 3.341CN(C)CCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1
OpenEye OEToolkits 1.5.0CN(C)CCCNS(=O)(=O)c1ccc(cc1)Nc2nccc(n2)c3cnc4n3nccc4

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SMILES CANONICAL

CACTVS 3.341CN(C)CCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1
OpenEye OEToolkits 1.5.0CN(C)CCCNS(=O)(=O)c1ccc(cc1)Nc2nccc(n2)c3cnc4n3nccc4

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InChI

InChI 1.03InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)

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InChIKey

InChI 1.03BBZUBCUIVIEBCP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
OpenEye OEToolkits 1.5.0N-(3-dimethylaminopropyl)-4-[(4-imidazo[2,3-f]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-1urw:
CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-b]PYRIDAZINE

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