data_4NH
# 
_chem_comp.id                                    4NH 
_chem_comp.name                                  4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        413.512 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4NH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2A8H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
4NH C1   C1   C 0 1 N N N 22.585 48.812 138.298 -0.901 -1.167 -1.343 C1   4NH 1  
4NH C2   C2   C 0 1 N N N 23.009 49.256 136.885 -2.353 -1.619 -1.176 C2   4NH 2  
4NH C3   C3   C 0 1 N N S 21.875 50.086 136.202 -3.115 -0.592 -0.334 C3   4NH 3  
4NH N1   N1   N 0 1 N N N 22.221 50.411 134.755 -2.494 -0.488 0.989  N1   4NH 4  
4NH C4   C4   C 0 1 N N N 22.452 49.228 133.836 -2.464 -1.644 1.888  C4   4NH 5  
4NH C5   C5   C 0 1 N N N 23.618 48.384 134.311 -1.643 -2.767 1.249  C5   4NH 6  
4NH S1   S1   S 0 1 N N N 23.279 47.688 135.944 -2.395 -3.229 -0.337 S1   4NH 7  
4NH S2   S2   S 0 1 N N N 22.364 52.046 134.110 -1.822 0.946  1.472  S2   4NH 8  
4NH O1   O1   O 0 1 N N N 23.310 52.099 133.013 -1.741 0.877  2.889  O1   4NH 9  
4NH O2   O2   O 0 1 N N N 22.482 52.967 135.225 -2.498 1.956  0.735  O2   4NH 10 
4NH C6   C6   C 0 1 Y N N 20.782 52.292 133.354 -0.157 0.968  0.897  C6   4NH 11 
4NH C7   C7   C 0 1 Y N N 20.534 51.816 132.070 0.770  0.094  1.435  C7   4NH 12 
4NH C8   C8   C 0 1 Y N N 19.277 52.021 131.493 2.075  0.105  0.982  C8   4NH 13 
4NH C9   C9   C 0 1 Y N N 18.278 52.699 132.197 2.458  1.001  -0.005 C9   4NH 14 
4NH C10  C10  C 0 1 Y N N 18.549 53.170 133.489 1.528  1.881  -0.539 C10  4NH 15 
4NH C11  C11  C 0 1 Y N N 19.799 52.969 134.072 0.223  1.862  -0.087 C11  4NH 16 
4NH O3   O3   O 0 1 N N N 17.011 52.964 131.747 3.743  1.017  -0.449 O3   4NH 17 
4NH C12  C12  C 0 1 N N N 16.784 53.032 130.337 4.445  0.011  0.283  C12  4NH 18 
4NH C13  C13  C 0 1 N N N 17.413 54.221 129.750 5.851  -0.022 -0.153 C13  4NH 19 
4NH C14  C14  C 0 1 N N N 17.928 55.194 129.270 6.972  -0.049 -0.501 C14  4NH 20 
4NH C15  C15  C 0 1 N N N 18.554 56.377 128.686 8.377  -0.082 -0.937 C15  4NH 21 
4NH N2   N2   N 0 1 N N N 19.911 56.031 128.196 9.099  -1.116 -0.185 N2   4NH 22 
4NH C16  C16  C 0 1 N N N 20.545 49.350 136.299 -3.070 0.751  -1.016 C16  4NH 23 
4NH O4   O4   O 0 1 N N N 20.374 48.214 135.863 -2.013 1.193  -1.415 O4   4NH 24 
4NH N3   N3   N 0 1 N N N 19.572 50.096 136.922 -4.204 1.460  -1.183 N3   4NH 25 
4NH O5   O5   O 0 1 N N N 18.318 49.481 137.047 -4.161 2.722  -1.824 O5   4NH 26 
4NH C17  C17  C 0 1 N N N 24.361 49.987 136.979 -3.012 -1.742 -2.551 C17  4NH 27 
4NH H11A 1H1  H 0 0 N N N 21.621 49.275 138.554 -0.868 -0.274 -1.967 H11A 4NH 28 
4NH H12  2H1  H 0 1 N N N 23.348 49.127 139.025 -0.476 -0.943 -0.365 H12  4NH 29 
4NH H13  3H1  H 0 1 N N N 22.484 47.717 138.324 -0.326 -1.963 -1.817 H13  4NH 30 
4NH H3   H3   H 0 1 N N N 21.780 51.042 136.738 -4.152 -0.909 -0.224 H3   4NH 31 
4NH H41  1H4  H 0 1 N N N 22.683 49.608 132.830 -3.482 -1.993 2.064  H41  4NH 32 
4NH H42  2H4  H 0 1 N N N 21.545 48.606 133.821 -2.010 -1.356 2.836  H42  4NH 33 
4NH H51  1H5  H 0 1 N N N 24.513 49.020 134.376 -1.632 -3.633 1.912  H51  4NH 34 
4NH H52  2H5  H 0 1 N N N 23.782 47.563 133.597 -0.623 -2.423 1.082  H52  4NH 35 
4NH H7   H7   H 0 1 N N N 21.305 51.293 131.524 0.472  -0.603 2.204  H7   4NH 36 
4NH H8   H8   H 0 1 N N N 19.077 51.653 130.497 2.798  -0.581 1.399  H8   4NH 37 
4NH H10  H10  H 0 1 N N N 17.781 53.694 134.039 1.823  2.579  -1.308 H10  4NH 38 
4NH H11  H11  H 0 1 N N N 20.003 53.334 135.068 -0.502 2.547  -0.502 H11  4NH 39 
4NH H121 1H12 H 0 0 N N N 15.700 53.091 130.162 4.400  0.238  1.348  H121 4NH 40 
4NH H122 2H12 H 0 0 N N N 17.211 52.135 129.865 3.985  -0.960 0.099  H122 4NH 41 
4NH H151 1H15 H 0 0 N N N 18.631 57.165 129.450 8.422  -0.309 -2.002 H151 4NH 42 
4NH H152 2H15 H 0 0 N N N 17.942 56.738 127.846 8.837  0.889  -0.753 H152 4NH 43 
4NH HN21 1HN2 H 0 0 N N N 20.555 56.747 128.465 10.052 -1.103 -0.515 HN21 4NH 44 
4NH HN22 2HN2 H 0 0 N N N 19.896 55.953 127.199 9.121  -0.813 0.777  HN22 4NH 45 
4NH HN3  HN3  H 0 1 N N N 19.748 51.019 137.264 -5.049 1.106  -0.864 HN3  4NH 46 
4NH HO5  HO5  H 0 1 N N N 18.123 49.342 137.966 -5.068 3.057  -1.841 HO5  4NH 47 
4NH H171 1H17 H 0 0 N N N 25.072 49.370 137.548 -2.471 -2.475 -3.149 H171 4NH 48 
4NH H172 2H17 H 0 0 N N N 24.221 50.952 137.489 -4.047 -2.064 -2.431 H172 4NH 49 
4NH H173 3H17 H 0 0 N N N 24.755 50.161 135.967 -2.989 -0.775 -3.053 H173 4NH 50 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
4NH C1  C2   SING N N 1  
4NH C1  H11A SING N N 2  
4NH C1  H12  SING N N 3  
4NH C1  H13  SING N N 4  
4NH C2  C3   SING N N 5  
4NH C2  S1   SING N N 6  
4NH C2  C17  SING N N 7  
4NH C3  N1   SING N N 8  
4NH C3  C16  SING N N 9  
4NH C3  H3   SING N N 10 
4NH N1  C4   SING N N 11 
4NH N1  S2   SING N N 12 
4NH C4  C5   SING N N 13 
4NH C4  H41  SING N N 14 
4NH C4  H42  SING N N 15 
4NH C5  S1   SING N N 16 
4NH C5  H51  SING N N 17 
4NH C5  H52  SING N N 18 
4NH S2  O1   DOUB N N 19 
4NH S2  O2   DOUB N N 20 
4NH S2  C6   SING N N 21 
4NH C6  C7   SING Y N 22 
4NH C6  C11  DOUB Y N 23 
4NH C7  C8   DOUB Y N 24 
4NH C7  H7   SING N N 25 
4NH C8  C9   SING Y N 26 
4NH C8  H8   SING N N 27 
4NH C9  C10  DOUB Y N 28 
4NH C9  O3   SING N N 29 
4NH C10 C11  SING Y N 30 
4NH C10 H10  SING N N 31 
4NH C11 H11  SING N N 32 
4NH O3  C12  SING N N 33 
4NH C12 C13  SING N N 34 
4NH C12 H121 SING N N 35 
4NH C12 H122 SING N N 36 
4NH C13 C14  TRIP N N 37 
4NH C14 C15  SING N N 38 
4NH C15 N2   SING N N 39 
4NH C15 H151 SING N N 40 
4NH C15 H152 SING N N 41 
4NH N2  HN21 SING N N 42 
4NH N2  HN22 SING N N 43 
4NH C16 O4   DOUB N N 44 
4NH C16 N3   SING N N 45 
4NH N3  O5   SING N N 46 
4NH N3  HN3  SING N N 47 
4NH O5  HO5  SING N N 48 
4NH C17 H171 SING N N 49 
4NH C17 H172 SING N N 50 
4NH C17 H173 SING N N 51 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
4NH SMILES           ACDLabs              10.04 O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CCN)cc2                                                                                                           
4NH InChI            InChI                1.02b InChI=1/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/f/h19H 
4NH InChIKey         InChI                1.02b AANXPIMDONQTQF-CMPMBVLYDH                                                                                                                                   
4NH SMILES_CANONICAL CACTVS               3.341 CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2                                                                                                       
4NH SMILES           CACTVS               3.341 CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2                                                                                                        
4NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C                                                                                                      
4NH SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
4NH "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-4-({4-[(4-aminobut-2-yn-1-yl)oxy]phenyl}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide 
4NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-4-[4-(4-aminobut-2-ynoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethyl-thiomorpholine-3-carboxamide         
# 
