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- ChemComp-JLB: (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JLB
NameName: (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

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Chemical information

Composition
Formula: C19H17N3O3S / Number of atoms: 43 / Formula weight: 367.422 / Formal charge: 0
Others

6qyk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JLB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QYK
History
Create componentMar 9, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCc1sc2ncnc(O[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)OC(C)C(=O)O)c3ccc4c(c3)cc[nH]4

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SMILES CANONICAL

CACTVS 3.385CCc1sc2ncnc(O[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)O[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]4

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InChI

InChI 1.03InChI=1S/C19H17N3O3S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(25-10(2)19(23)24)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,23,24)/t10-/m1/s1

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InChIKey

InChI 1.03WBVIAMZVXIOLIK-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-6qyk:
Structure of MBP-Mcl-1 in complex with compound 7a

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