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Summary Geometry Related PDB entries

R53

Summary

Name:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid
Formula:	C18 H16 Cl2 N4 O4 S
Formal charge:	0
Formula weight:	455.315 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-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16Cl2N4O4S/c1-8-12(19)13(20)15(21-8)16(25)23-18-22-14-10(24-2-4-28-5-3-24)6-9(17(26)27)7-11(14)29-18/h6-7,21H,2-5H2,1H3,(H,26,27)(H,22,23,25)
InChIKey	InChI	1.06	XMRMYIYEEWALOZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c(C(=O)Nc2sc3cc(cc(N4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
SMILES	CACTVS	3.385	Cc1[nH]c(C(=O)Nc2sc3cc(cc(N4CCOCC4)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)N4CCOCC4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)N4CCOCC4)Cl)Cl

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건을2024-07-10부터공개중

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