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- ChemComp-K5S: [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5S
NameName: [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid

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Chemical information

Composition
Formula: C29H27ClFNO5 / Number of atoms: 64 / Formula weight: 523.98 / Formal charge: 0
Others

6mxe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K5S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MXE
History
Create componentOct 31, 2018
Initial releaseDec 19, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
CACTVS 3.385CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5

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InChI

InChI 1.03InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1

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InChIKey

InChI 1.03JAIAHSWXASHNQH-CCLHPLFOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
OpenEye OEToolkits 2.0.62-[(3~{S},4~{S})-2-(4-~{tert}-butyl-3-chloranyl-phenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoranyl-1-oxidanylidene-3,4-dihydroisoquinolin-4-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6mxe:
Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 18

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