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- ChemComp-4WL: 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WL
NameName: 4H-thieno[3,2-B]pyrole-5-carboxylic acid

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Chemical information

Composition
Formula: C7H5NO2S / Number of atoms: 16 / Formula weight: 167.185 / Formal charge: 0
Others

3znn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4WL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZNN
History
Create componentFeb 15, 2013
Initial releaseMay 15, 2013
Modify descriptorSep 5, 2014
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 12.01O=C(O)c2cc1sccc1n2
CACTVS 3.385OC(=O)c1[nH]c2ccsc2c1
OpenEye OEToolkits 1.9.2c1csc2c1[nH]c(c2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1[nH]c2ccsc2c1
OpenEye OEToolkits 1.9.2c1csc2c1[nH]c(c2)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)

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InChIKey

InChI 1.03PMHDSACGRKBACK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014H-thieno[3,2-b]pyrrole-5-carboxylic acid
OpenEye OEToolkits 1.9.24H-thieno[3,2-b]pyrrole-5-carboxylic acid

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PDB entries

Showing all 3 items

PDB-3znn:
IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN

PDB-5cjm:
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4H-thieno[3,2-b]pyrrole-5-carboxylic acid

PDB-5cwy:
Structure of Xoo1075, a peptide deformylase from Xanthomonas oryze pv oryzae, in complex with fragment 83

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