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- ChemComp-4VX: 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4VX
NameName: 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide

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Chemical information

Composition
Formula: C22H17BrN2O2S2 / Number of atoms: 46 / Formula weight: 485.417 / Formal charge: 0
Others

7p2t

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4VX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P2T
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 3.385ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(Br)ccc24)c5ccccc5)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)Br)S2

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1sc(Cn2c3C[C@@H](Sc3c4cc(Br)ccc24)c5ccccc5)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)Br)S2

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InChI

InChI 1.03InChI=1S/C22H17BrN2O2S2/c23-14-6-8-17-16(10-14)21-18(11-20(29-21)13-4-2-1-3-5-13)25(17)12-15-7-9-19(28-15)22(26)24-27/h1-10,20,27H,11-12H2,(H,24,26)/t20-/m1/s1

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InChIKey

InChI 1.03KZFHOXNMKKJROG-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-7p2t:
Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine derivative

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