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- ChemComp-T12: 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: T12
NameName: 1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]-1H-benzimidazol-5-yl pivalate

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Chemical information

Composition
Formula: C22H24N4O6 / Number of atoms: 56 / Formula weight: 440.449 / Formal charge: 0
Others

2nru

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T12 / Model coordinates PDB-ID: 2NRU
History
Create componentNov 7, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / PubChem / SureChEMBL / 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 10.04[O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO
CACTVS 3.341CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)

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InChIKey

InChI 1.03CEAYRKIZESVQSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-hydroxypropyl)-2-{[(3-nitrophenyl)carbonyl]amino}-1H-benzimidazol-5-yl 2,2-dimethylpropanoate
OpenEye OEToolkits 1.5.0[1-(3-hydroxypropyl)-2-[(3-nitrophenyl)carbonylamino]benzimidazol-5-yl] 2,2-dimethylpropanoate

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PDB entries

Showing all 1 items

PDB-2nru:
Crystal structure of IRAK-4

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