4QR

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

Created:	2021-07-07
Last modified:	2022-07-20

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1 entries where 4QR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	21

2D diagram of 4QR

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Chemical Component Summary
Name	2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)	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
Molecular Weight	520.342
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	UPBISVUBHUBAHQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	152042946
ChEMBL	CHEMBL4850565

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