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

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Basic information

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

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Chemical information

Composition
Formula: C19H18N4O2S / Number of atoms: 44 / Formula weight: 366.437 / Formal charge: 0
Others

6qxj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QXJ
History
Create componentMar 8, 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(N[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(C)C(=O)O)c3ccc4c(c3)cc[nH]4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1

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InChIKey

InChI 1.03QOISOOHIVJLDFS-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

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

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