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- ChemComp-JZJ: (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroiso... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZJ
NameName: (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline

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Chemical information

Composition
Formula: C18H16BrN3 / Number of atoms: 38 / Formula weight: 354.244 / Formal charge: 0
Others

3k3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K3I
History
Create componentOct 5, 2009
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 11.02Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
CACTVS 3.352Brc1ccc(cc1)c2c[nH]c(n2)[CH]3Cc4ccccc4CN3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc(cc4)Br

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SMILES CANONICAL

CACTVS 3.352Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)c4ccc(cc4)Br

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InChI

InChI 1.03InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1

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InChIKey

InChI 1.03ZBOUSWQJXIKQSX-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits 1.6.1(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline

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PDB entries

Showing all 1 items

PDB-3k3i:
p38alpha bound to novel DGF-out compound PF-00215955

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