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- ChemComp-B4J: 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: B4J
NameName: 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide

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Chemical information

Composition
Formula: C24H26N4O4S / Number of atoms: 59 / Formula weight: 466.553 / Formal charge: 0
Others

5wne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B4J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WNE
History
Create componentAug 1, 2017
Initial releaseAug 1, 2018
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01c1(cc(ccc1OC)C(NCc2cccc(c2)C(Nc4nc3CCN(Cc3s4)C)=O)=O)OC
CACTVS 3.385COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3
OpenEye OEToolkits 2.0.6CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3
OpenEye OEToolkits 2.0.6CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1

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InChI

InChI 1.03InChI=1S/C24H26N4O4S/c1-28-10-9-18-21(14-28)33-24(26-18)27-23(30)16-6-4-5-15(11-16)13-25-22(29)17-7-8-19(31-2)20(12-17)32-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27,30)

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InChIKey

InChI 1.03FDNORQUIWSIWKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
OpenEye OEToolkits 2.0.63,4-dimethoxy-~{N}-[[3-[(5-methyl-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]benzamide

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PDB entries

Showing all 1 items

PDB-5wne:
X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR

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