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- ChemComp-L5N: 4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: L5N
NameName: 4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid

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Chemical information

Composition
Formula: C21H13ClN2O5S / Number of atoms: 43 / Formula weight: 440.856 / Formal charge: 0
Others

6sbu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SBU
History
Create componentJul 22, 2019
Initial releaseJun 10, 2020
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

CACTVS 3.385OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H13ClN2O5S/c22-16-9-8-15(30-16)18(25)23-14-3-1-2-13-17(14)20(27)24(19(13)26)10-11-4-6-12(7-5-11)21(28)29/h1-9H,10H2,(H,23,25)(H,28,29)

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InChIKey

InChI 1.03IOFCJSIYHLICRV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6sbu:
X-ray Structure of Human LDHA with an Allosteric Inhibitor (Compound 3)

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