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Summary Geometry Related PDB entries

NWK

Summary

Name:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid
Formula:	C20 H20 Cl2 N4 O5 S
Formal charge:	0
Formula weight:	499.368 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H20Cl2N4O5S/c1-10-14(21)15(22)17(23-10)18(27)25-20-24-16-12(8-11(19(28)29)9-13(16)32-20)31-7-4-26-2-5-30-6-3-26/h8-9,23H,2-7H2,1H3,(H,28,29)(H,24,25,27)
InChIKey	InChI	1.03	IALGYKMHQTUZKU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCCN4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
SMILES	CACTVS	3.385	Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCCN4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCCN4CCOCC4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCCN4CCOCC4)Cl)Cl

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