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- ChemComp-7AV: {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7AV
NameName: {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone

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Chemical information

Composition
Formula: C26H22ClN3O2S / Number of atoms: 55 / Formula weight: 475.99 / Formal charge: 0
Others

5tf9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7AV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TF9
History
Create componentSep 26, 2016
Initial releaseOct 19, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5
CACTVS 3.385CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5
OpenEye OEToolkits 2.0.6CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5
OpenEye OEToolkits 2.0.6CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)

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InChIKey

InChI 1.03GOAZOFMNXDONAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
OpenEye OEToolkits 2.0.6[2-[(4-chlorophenyl)methoxy]phenyl]-[5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-5tf9:
Crystal structure of WNK1 in complex with Mn2+AMPPNP and WNK476

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