RCSB PDB - TB3 Ligand Summary Page

TB3

(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid

Created: 2023-05-09
Last modified:  2023-06-14

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Chemical Details

Formal Charge0
Atom Count23
Chiral Atom Count0
Bond Count23
Aromatic Bond Count6
2D diagram of TB3

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Chemical Component Summary

Name(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)(~{Z})-4-[(4-bromanyl-2-chloranyl-phenyl)amino]-4-oxidanylidene-but-2-enoic acid
FormulaC10 H7 Br Cl N O3
Molecular Weight304.524
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1
SMILESCACTVS3.385OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1Br)Cl)NC(=O)C=CC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O
InChIInChI1.06 InChI=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-
InChIKeyInChI1.06 ARCZKZYKNUNGNI-ARJAWSKDSA-N

Related Resource References

Resource NameReference
PubChem 70198201