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Summary Geometry Related PDB entries

MLQ

Summary

Name:	(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
Formula:	C21 H22 Cl2 N2 O4 S3
Formal charge:	0
Formula weight:	533.511 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)/t17-/m1/s1
InChIKey	InChI	1.03	GTNKAJJMCCFDIU-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
SMILES	CACTVS	3.385	CCCCCC[CH](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCC[C@H](C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl

218500

數據於2024-04-17公開中

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