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- ChemComp-3GS: dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3GS
NameName: dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide

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Chemical information

Composition
Formula: C16H14FNO5S / Number of atoms: 38 / Formula weight: 351.349 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3GS / Ideal coordinates details: Corina
History
Create componentAug 15, 2014
Initial releaseFeb 4, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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=S2Cc1c(c(c(n1C2)c3cccc(F)c3)C(=O)OC)C(=O)OC
CACTVS 3.385COC(=O)c1c2C[S](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)CS(=O)C2

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1c2C[S@@](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)C[S@](=O)C2

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InChI

InChI 1.03InChI=1S/C16H14FNO5S/c1-22-15(19)12-11-7-24(21)8-18(11)14(13(12)16(20)23-2)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3/t24-/m1/s1

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InChIKey

InChI 1.03KCIMLJNZZQRAFE-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.01dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide
OpenEye OEToolkits 1.7.6dimethyl (2R)-5-(3-fluorophenyl)-2-oxidanylidene-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

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PDB entries

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PDB-4w1v:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a thiazole inhibitor

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