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Summary Geometry Related PDB entries

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Summary

Name:	4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
Formula:	C17 H13 Cl F3 N3 O2 S2
Formal charge:	0
Formula weight:	447.882 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1
InChIKey	InChI	1.03	KLWKJFRXLGLTIH-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
SMILES	CACTVS	3.385	C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F

222415

PDB entries from 2024-07-10

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