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- ChemComp-4Q6: (2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4Q6
NameName: (2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid

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Chemical information

Composition
Formula: C20H13Br2N3O3S / Number of atoms: 42 / Formula weight: 535.209 / Formal charge: 0
Others

7p2x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4Q6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P2X
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 3.385OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2c3ccc(cc3SC2=NC(=O)c4cc(c([nH]4)Br)Br)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN\2c3ccc(cc3S/C2=N\C(=O)c4cc(c([nH]4)Br)Br)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H13Br2N3O3S/c21-13-9-14(23-17(13)22)18(26)24-20-25(10-11-4-2-1-3-5-11)15-7-6-12(19(27)28)8-16(15)29-20/h1-9,23H,10H2,(H,27,28)/b24-20-

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InChIKey

InChI 1.03BDKGNCMGGSFVCT-GFMRDNFCSA-N

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PDB entries

Showing all 1 items

PDB-7p2x:
E.coli GyrB24 with inhibitor KOB20 (EBL2583)

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