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Summary Geometry Related PDB entries

Z27

Summary

Name:	2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
Formula:	C20 H10 Cl3 F3 N2 O2 S3
Formal charge:	0
Formula weight:	569.855 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits	1.6.1	2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c4
SMILES_CANONICAL	CACTVS	3.352	FC(F)(F)c1ccc(c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)cc4n3)c(Cl)c2
SMILES	CACTVS	3.352	FC(F)(F)c1ccc(c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)cc4n3)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)Nc2ccc(c(c2)Cl)Sc3nc4cc(ccc4s3)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)Nc2ccc(c(c2)Cl)Sc3nc4cc(ccc4s3)Cl
InChI	InChI	1.03	InChI=1S/C20H10Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,28H
InChIKey	InChI	1.03	BYUHFXVHEGWPSE-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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