Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

4NH

Summary
Name:4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
Formula:C17 H23 N3 O5 S2
Formal charge:0
Formula weight:413.512 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3S)-4-({4-[(4-aminobut-2-yn-1-yl)oxy]phenyl}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
OpenEye OEToolkits1.5.0(3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethyl-thiomorpholine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CCN)cc2
SMILES_CANONICALCACTVS3.341CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
SMILESCACTVS3.341CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
SMILESOpenEye OEToolkits1.5.0CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
InChIInChI1.03InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyInChI1.03AANXPIMDONQTQF-HNNXBMFYSA-N

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon