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

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Basic information

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

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Chemical information

Composition
Formula: C25H22N4O2S / Number of atoms: 54 / Formula weight: 442.533 / Formal charge: 0
Others

6qyl

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

CACTVS 3.385CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4cccc5c4cc[nH]5

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SMILES CANONICAL

CACTVS 3.385CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4cccc5c4cc[nH]5

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InChI

InChI 1.03InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1

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InChIKey

InChI 1.03IZDAFHXFYWJQKU-LJQANCHMSA-N

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PDB entries

Showing all 4 items

PDB-6qyl:
Structure of MBP-Mcl-1 in complex with compound 8a

PDB-6qz5:
Structure of Mcl-1 in complex with compound 8a

PDB-6qz6:
Structure of Mcl-1 in complex with compound 8b

PDB-6qz7:
Structure of MBP-Mcl-1 in complex with compound 8b

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