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- ChemComp-4R3: 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4R3
NameName: 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid

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Chemical information

Composition
Formula: C14H9Cl2N3O4S / Number of atoms: 33 / Formula weight: 386.21 / Formal charge: 0
Others

7p2n

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4R3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P2N
History
Create componentJul 7, 2021
Initial releaseJul 20, 2022
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 3.385Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3cc(c(cc3s2)C(=O)O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3cc(c(cc3s2)C(=O)O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C14H9Cl2N3O4S/c1-4-9(15)10(16)11(17-4)12(21)19-14-18-6-3-7(20)5(13(22)23)2-8(6)24-14/h2-3,17,20H,1H3,(H,22,23)(H,18,19,21)

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InChIKey

InChI 1.03SEAMOYQPPFJZJR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7p2n:
E.coli GyrB24 with inhibitor LSJ38 (EBL2684)

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