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- ChemComp-DWW: [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: DWW
NameName: [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

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Chemical information

Composition
Formula: C21H20BCl2N3O3S / Number of atoms: 51 / Formula weight: 476.184 / Formal charge: 0
Others

3waw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WAW
History
Create componentMay 16, 2013
Initial releaseJul 31, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / ZINC / 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 12.01Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N4CCN(Cc3ccccc3B(O)O)CC4
CACTVS 3.370OB(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(S3)=Cc4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 1.7.6B(c1ccccc1CN2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3)(O)O

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SMILES CANONICAL

CACTVS 3.370OB(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 1.7.6B(c1ccccc1CN2CCN(CC2)C3=NC(=O)/C(=C/c4ccc(c(c4)Cl)Cl)/S3)(O)O

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InChI

InChI 1.03InChI=1S/C21H20BCl2N3O3S/c23-17-6-5-14(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-15-3-1-2-4-16(15)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-

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InChIKey

InChI 1.03GILNVXHIMLZKLO-UNOMPAQXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
OpenEye OEToolkits 1.7.6[2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxidanylidene-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-3waw:
Crystal Structure of Autotaxin in Complex with 2BoA

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