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- ChemComp-WSK: (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL -

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Basic information

EntryDatabase: PDB chemical components / ID: WSK
NameName: (2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol
Synonyms: (S)-WISKOSTATIN

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Chemical information

Composition
Formula: C17H18Br2N2O / Number of atoms: 40 / Formula weight: 426.146 / Formal charge: 0
Others

1t84

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WSK / Model coordinates PDB-ID: 1T84
History
Create componentJun 1, 2004
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

ACDLabs 10.04Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C
CACTVS 3.341CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13
OpenEye OEToolkits 1.5.0CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13
OpenEye OEToolkits 1.5.0CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O

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InChI

InChI 1.03InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03XUBJEDZHBUPBKL-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol
OpenEye OEToolkits 1.5.0(2S)-1-(3,6-dibromocarbazol-9-yl)-3-dimethylamino-propan-2-ol

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PDB entries

Showing all 1 items

PDB-1t84:
Solution structure of the Wiskott-Aldrich Syndrome Protein (WASP) autoinhibited core domain complexed with (S)-wiskostatin, a small molecule inhibitor

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