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- ChemComp-B97: (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H... -

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Basic information

EntryDatabase: PDB chemical components / ID: B97
NameName: (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one

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Chemical information

Composition
Formula: C21H18N4OS / Number of atoms: 45 / Formula weight: 374.459 / Formal charge: 0
Others

3fyj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FYJ
History
Create componentJan 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C
CACTVS 3.341C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)NC(CN5)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)N[C@@H](CN5)C

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InChI

InChI 1.03InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1

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InChIKey

InChI 1.03CMWRPDHVGMHLSZ-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one

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PDB entries

Showing all 3 items

PDB-3fyj:
Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2)

PDB-6t8x:
Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide

PDB-7nry:
Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj

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