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Summary Geometry Related PDB entries

MVT

Summary

Name:	3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
Formula:	C19 H18 F3 N3 O2 S2
Formal charge:	0
Formula weight:	441.49 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H18F3N3O2S2/c1-11(2)17(12-4-3-5-13(20)6-12)10-18-23-24-19(28-18)25-29(26,27)16-8-14(21)7-15(22)9-16/h3-9,11,17H,10H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKey	InChI	1.03	KRNZQAQFIHQJIO-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
SMILES	CACTVS	3.385	CC(C)[CH](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F

222415

건을2024-07-10부터공개중

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