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Summary Geometry Related PDB entries

D85

Summary

Name:	3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid
Formula:	C18 H15 Cl2 N3 O4 S2
Formal charge:	0
Formula weight:	472.365 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15Cl2N3O4S2/c19-12-3-1-11(2-4-12)16-17(20)28-18(22-16)23(10-9-15(24)25)13-5-7-14(8-6-13)29(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27)
InChIKey	InChI	1.06	CCRRLYHDIDPHEH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(sc(n2)N(CCC(=O)O)c3ccc(cc3)S(=O)(=O)N)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(sc(n2)N(CCC(=O)O)c3ccc(cc3)S(=O)(=O)N)Cl)Cl

222415

PDB entries from 2024-07-10

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