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Summary Geometry Related PDB entries

EGU

Summary

Name:	4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid
Formula:	C21 H16 Cl2 F N3 O4 S
Formal charge:	0
Formula weight:	496.339 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H16Cl2FN3O4S/c1-26(16-7-14(22)15(24)6-13(16)20(29)30)19(28)17-18(23)32-21(25-17)27-8-10-3-4-12(31-2)5-11(10)9-27/h3-7H,8-9H2,1-2H3,(H,29,30)
InChIKey	InChI	1.03	LTJYYDAAQPZAGJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2CN(Cc2c1)c3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(O)=O
SMILES	CACTVS	3.385	COc1ccc2CN(Cc2c1)c3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1cc(c(cc1C(=O)O)F)Cl)C(=O)c2c(sc(n2)N3Cc4ccc(cc4C3)OC)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(c1cc(c(cc1C(=O)O)F)Cl)C(=O)c2c(sc(n2)N3Cc4ccc(cc4C3)OC)Cl

221716

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