Chemical Components in the PDB

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34K : Summary

Code

34K

One-letter code

X

Molecule name

(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OpenEye OEToolkits 1.9.2 (2E)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

Formula

C18 H13 Br N4 O4 S

Formal charge

0

Molecular weight

461.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)\C(=O)O
SMILES CACTVS 3.385 OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(cc3)Br)C(=O)O)N(=O)=O
Canonical SMILES CACTVS 3.385 OC(=O)\C(Cc1ccccc1[N](=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(cc3)Br)/C(=O)O)N(=O)=O

IUPAC InChI

InChI=1S/C18H13BrN4O4S/c19-13-7-5-11(6-8-13)15-10-28-18(20-15)22-21-14(17(24)25)9-12-3-1-2-4-16(12)23(26)27/h1-8,10H,9H2,(H,20,22)(H,24,25)/b21-14+

IUPAC InChI key

OHRDQFFRIALSLB-KGENOOAVSA-N
34K

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned