Chemical Components in the PDB

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33R : Summary

Code

33R

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H12 Cl2 N4 O4 S

Formal charge

0

Molecular weight

451.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)\C(=O)O
SMILES CACTVS 3.385 OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Cl)c(Cl)c3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)O)N(=O)=O
Canonical SMILES CACTVS 3.385 OC(=O)C(/Cc1ccccc1[N](=O)=O)=N/Nc2scc(n2)c3ccc(Cl)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(c(c3)Cl)Cl)/C(=O)O)N(=O)=O

IUPAC InChI

InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+

IUPAC InChI key

KFRKRECSIYXARE-HYARGMPZSA-N
33R

wwPDB Information

Atom count

41 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-10

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned