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- ChemComp-A9X: (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9X
NameName: (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid

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Chemical information

Composition
Formula: C16H18O5Se / Number of atoms: 40 / Formula weight: 369.271 / Formal charge: 0
Others

7x9q

Type: non-polymer / PDB classification: HETAIN / Three letter code: A9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X9Q
History
Create componentMar 16, 2022
Initial releaseSep 28, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC(=O)c1cc2cc(c(cc2[se]1)OC)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](CC(=O)c1cc2cc(c(cc2[se]1)OC)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H18O5Se/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m1/s1

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InChIKey

InChI 1.03BWQHPFYQJHFPHN-SECBINFHSA-N

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PDB entries

Showing all 1 items

PDB-7x9q:
Crystal structure of human STING complexed with compound BSP16

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