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Summary Geometry Related PDB entries

81N

Summary

Name:	2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
Formula:	C22 H17 Cl2 N3 O4 S
Formal charge:	0
Formula weight:	490.359 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-[(1~{R})-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H17Cl2N3O4S/c1-10-16(23)17(24)19(25-10)20(28)27-22-26-18-14(8-13(21(29)30)9-15(18)32-22)31-11(2)12-6-4-3-5-7-12/h3-9,11,25H,1-2H3,(H,29,30)(H,26,27,28)/t11-/m1/s1
InChIKey	InChI	1.06	LXTDDWSYQKHDKA-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
SMILES	CACTVS	3.385	C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)O[C@H](C)c4ccccc4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OC(C)c4ccccc4)Cl)Cl

222415

数据于2024-07-10公开中

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