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Summary Geometry Related PDB entries

7KK

Summary

Name:	4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
Formula:	C21 H11 Br Cl2 F2 N2 O3 S
Formal charge:	0
Formula weight:	560.195 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
OpenEye OEToolkits	2.0.6	~{N}-[3,5-bis(chloranyl)-4-quinolin-3-yloxy-phenyl]-4-bromanyl-2,5-bis(fluoranyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c(c(cc(NS(c1c(cc(c(c1)F)Br)F)(=O)=O)c2)Cl)Oc4cc3ccccc3nc4)Cl
InChI	InChI	1.03	InChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H
InChIKey	InChI	1.03	IMNDKCZZKHFDEJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2
SMILES	CACTVS	3.385	Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4cc(c(cc4F)Br)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4cc(c(cc4F)Br)F)Cl

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