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Summary Geometry Related PDB entries

VM5

Summary

Name:	2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Formula:	C21 H13 Br Cl2 F N3 O4 S
Formal charge:	0
Formula weight:	573.219 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
OpenEye OEToolkits	2.0.7	2-[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]-~{N}-(2-chloranyl-4-sulfamoyl-phenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(CC(=O)Nc2ccc(cc2Cl)S(N)(=O)=O)c(F)c1Oc1cc(C#N)cc(Cl)c1
InChI	InChI	1.03	InChI=1S/C21H13BrCl2FN3O4S/c22-16-3-1-12(20(25)21(16)32-14-6-11(10-26)5-13(23)8-14)7-19(29)28-18-4-2-15(9-17(18)24)33(27,30)31/h1-6,8-9H,7H2,(H,28,29)(H2,27,30,31)
InChIKey	InChI	1.03	SBUUICLVCQQMFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)c1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)Cc2ccc(c(c2F)Oc3cc(cc(c3)Cl)C#N)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)Cc2ccc(c(c2F)Oc3cc(cc(c3)Cl)C#N)Br

222415

数据于2024-07-10公开中

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