Chemical Components in the PDB

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4QR : Summary

Code

4QR

One-letter code

X

Molecule name

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

Formula

C22 H15 Cl2 N3 O6 S

Formal charge

0

Molecular weight

520.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4cccc(c4)C(=O)O)Cl)Cl
Canonical SMILES CACTVS 3.385 Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4cccc(c4)C(=O)O)Cl)Cl

IUPAC InChI

InChI=1S/C22H15Cl2N3O6S/c1-9-15(23)16(24)18(25-9)19(28)27-22-26-17-13(6-12(21(31)32)7-14(17)34-22)33-8-10-3-2-4-11(5-10)20(29)30/h2-7,25H,8H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)

IUPAC InChI key

UPBISVUBHUBAHQ-UHFFFAOYSA-N
4QR

wwPDB Information

Atom count

49 (34 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