Chemical Components in the PDB

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4R3 : Summary

Code

4R3

One-letter code

X

Molecule name

2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid

Formula

C14 H9 Cl2 N3 O4 S

Formal charge

0

Molecular weight

386.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)C(=O)Nc2nc3cc(c(cc3s2)C(=O)O)O)Cl)Cl
Canonical SMILES CACTVS 3.385 Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)C(=O)Nc2nc3cc(c(cc3s2)C(=O)O)O)Cl)Cl

IUPAC InChI

InChI=1S/C14H9Cl2N3O4S/c1-4-9(15)10(16)11(17-4)12(21)19-14-18-6-3-7(20)5(13(22)23)2-8(6)24-14/h2-3,17,20H,1H3,(H,22,23)(H,18,19,21)

IUPAC InChI key

SEAMOYQPPFJZJR-UHFFFAOYSA-N
4R3

wwPDB Information

Atom count

33 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-07

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned