Chemical Components in the PDB

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TB3 : Summary

Code

TB3

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C10 H7 Br Cl N O3

Formal charge

0

Molecular weight

304.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1
SMILES CACTVS 3.385 OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)Cl)NC(=O)C=CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O

IUPAC InChI

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-

IUPAC InChI key

ARCZKZYKNUNGNI-ARJAWSKDSA-N
TB3

wwPDB Information

Atom count

23 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned