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- ChemComp-5LA: 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LA
NameName: 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid

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Chemical information

Composition
Formula: C7H4ClNO2S / Number of atoms: 16 / Formula weight: 201.63 / Formal charge: 0
Others

5e9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5LA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E9X
History
Create componentOct 19, 2015
Initial releaseOct 26, 2016
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385OC(=O)c1[nH]c2sc(Cl)cc2c1
OpenEye OEToolkits 2.0.4c1c2cc(sc2[nH]c1C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1[nH]c2sc(Cl)cc2c1
OpenEye OEToolkits 2.0.4c1c2cc(sc2[nH]c1C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C7H4ClNO2S/c8-5-2-3-1-4(7(10)11)9-6(3)12-5/h1-2,9H,(H,10,11)

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InChIKey

InChI 1.03SOGNHUJSAKAIRG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid

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PDB entries

Showing all 3 items

PDB-13uc:
Orf9b homodimer in complex with fragment ZINC000038866729

PDB-5e9x:
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid

PDB-7hk4:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000038866729

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