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- ChemComp-4RB: 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4RB
NameName: 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

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Chemical information

Composition
Formula: C17H18N4O3 / Number of atoms: 42 / Formula weight: 326.35 / Formal charge: 0
Others

3bqr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4RB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BQR
History
Create componentDec 26, 2007
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 10.04O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
CACTVS 3.341CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

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InChIKey

InChI 1.03KKZYGUVAFJCULH-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
OpenEye OEToolkits 1.5.04-[6-[[(2R)-1-hydroxybutan-2-yl]amino]imidazo[2,3-f]pyridazin-3-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3bqr:
Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with an imidazo-pyridazine ligand

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