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- ChemComp-YGI: {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: YGI
NameName: {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid

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Chemical information

Composition
Formula: C11H10N4O2S2 / Number of atoms: 29 / Formula weight: 294.353 / Formal charge: 0
Others

8t5k

Type: non-polymer / PDB classification: HETAIN / Three letter code: YGI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T5K
History
Create componentJun 14, 2023
Initial releaseJul 12, 2023
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21
CACTVS 3.385Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C

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InChI

InChI 1.06InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17)

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InChIKey

InChI 1.06LKRSMSJNYWHAHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
OpenEye OEToolkits 2.0.72-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-8t5k:
Crystal structure of STING CTD in complex with BDW-OH

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