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- ChemComp-JL8: (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JL8
NameName: (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C24H21ClN2O4S / Number of atoms: 53 / Formula weight: 468.953 / Formal charge: 0
Others

6qyn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JL8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QYN
History
Create componentMar 9, 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(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O

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SMILES CANONICAL

CACTVS 3.385CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)O

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InChI

InChI 1.03InChI=1S/C24H21ClN2O4S/c1-3-18-19(15-9-10-16(28)21(25)13(15)2)20-22(26-12-27-23(20)32-18)31-17(24(29)30)11-14-7-5-4-6-8-14/h4-10,12,17,28H,3,11H2,1-2H3,(H,29,30)/t17-/m1/s1

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InChIKey

InChI 1.03RVYMEZGWKUJBHP-QGZVFWFLSA-N

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PDB entries

Showing all 2 items

PDB-6qyn:
Structure of MBP-Mcl-1 in complex with compound 10d

PDB-6qz8:
Structure of Mcl-1 in complex with compound 10d

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