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- ChemComp-JLK: (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl... -

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Basic information

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

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Chemical information

Composition
Formula: C24H23N3O2S / Number of atoms: 53 / Formula weight: 417.523 / Formal charge: 0
Others

6qzb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JLK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QZB
History
Create componentMar 11, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4ccccc4C

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SMILES CANONICAL

CACTVS 3.385CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4C

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InChI

InChI 1.03InChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1

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InChIKey

InChI 1.03BJYZTAWEBOABQO-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-6qzb:
Structure of Mcl-1 in complex with compound 8d

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