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- ChemComp-VH2: N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL]NAPHTHALE... -

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Basic information

EntryDatabase: PDB chemical components / ID: VH2
NameName: N-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
Synonyms: PITSTOP 2

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Chemical information

Composition
Formula: C20H15BrN2O3S2 / Number of atoms: 43 / Formula weight: 475.379 / Formal charge: 0
Others

2xzh
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: VH2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XZH
History
Create componentNov 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 3.352Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4ccc(cc4)Br)O

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SMILES CANONICAL

CACTVS 3.352Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4ccc(cc4)Br)O

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InChI

InChI 1.03InChI=1S/C20H15BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,24H,12H2,(H,22,23)

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InChIKey

InChI 1.03ULFLIVGUMGQSSF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4g55:
Clathrin terminal domain complexed with pitstop 2

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