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- ChemComp-D13: 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: D13
NameName: 4-[5-(3-iodo-phenyl)-2-(4-methanesulfinyl-phenyl)-1H-imidazol-4-yl]-pyridine

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Chemical information

Composition
Formula: C21H16IN3OS / Number of atoms: 43 / Formula weight: 485.341 / Formal charge: 0
Others

1ian

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D13 / Model coordinates PDB-ID: 1IAN
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Ic4cccc(c2c(nc(c1ccc(S(=O)C)cc1)n2)c3ccncc3)c4
CACTVS 3.341C[S](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4
OpenEye OEToolkits 1.5.0CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I

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SMILES CANONICAL

CACTVS 3.341C[S@@](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4
OpenEye OEToolkits 1.5.0C[S@@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I

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InChI

InChI 1.03InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1

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InChIKey

InChI 1.03RXDZANYWRNIAOR-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[5-(3-iodophenyl)-2-{4-[(R)-methylsulfinyl]phenyl}-1H-imidazol-4-yl]pyridine
OpenEye OEToolkits 1.5.04-[5-(3-iodophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-4-yl]pyridine

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PDB entries

Showing all 1 items

PDB-1ian:
HUMAN P38 MAP KINASE INHIBITOR COMPLEX

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