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- ChemComp-TB3: (2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: TB3
NameName: (2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid

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Chemical information

Composition
Formula: C10H7BrClNO3 / Number of atoms: 23 / Formula weight: 304.524 / Formal charge: 0
Others

7fxp

Type: non-polymer / PDB classification: HETAIN / Three letter code: TB3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXP
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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 12.01Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1
CACTVS 3.385OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)Cl)NC(=O)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O

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InChI

InChI 1.06InChI=1S/C10H7BrClNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3-

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InChIKey

InChI 1.06ARCZKZYKNUNGNI-ARJAWSKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid
OpenEye OEToolkits 2.0.7(~{Z})-4-[(4-bromanyl-2-chloranyl-phenyl)amino]-4-oxidanylidene-but-2-enoic acid

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PDB entries

Showing all 1 items

PDB-7fxp:
Crystal Structure of human FABP4 in complex with (Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid, i.e. SMILES c1(c(cc(cc1)Br)Cl)NC(=O)/C=C\C(=O)O with IC50=3.4 microM

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