data_347
# 
_chem_comp.id                                    347 
_chem_comp.name                                  "TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H31 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        465.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     347 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
347 C1   C1   C 0 1 N N N 0.542   33.622 78.557 11.236 -1.984 -1.161 C1   347 1  
347 C2   C2   C 0 1 N N N -0.447  32.723 77.938 9.842  -1.886 -0.698 C2   347 2  
347 C3   C3   C 0 1 N N N -1.246  31.986 77.405 8.730  -1.807 -0.329 C3   347 3  
347 C4   C4   C 0 1 N N N -2.204  31.099 76.739 7.337  -1.709 0.134  C4   347 4  
347 N1   N1   N 0 1 N N N -3.437  31.053 77.496 6.744  -0.464 -0.363 N1   347 5  
347 C5   C5   C 0 1 Y N N -4.721  30.796 76.975 5.419  -0.149 -0.051 C5   347 6  
347 C6   C6   C 0 1 Y N N -5.017  29.855 75.946 4.856  1.031  -0.521 C6   347 7  
347 C7   C7   C 0 1 Y N N -6.338  29.657 75.466 3.546  1.340  -0.211 C7   347 8  
347 C8   C8   C 0 1 Y N N -7.415  30.401 76.020 2.795  0.476  0.565  C8   347 9  
347 C9   C9   C 0 1 Y N N -7.181  31.340 77.059 3.353  -0.699 1.035  C9   347 10 
347 C10  C10  C 0 1 Y N N -5.828  31.520 77.529 4.661  -1.016 0.725  C10  347 11 
347 S1   S1   S 0 1 N N N -9.063  30.137 75.365 1.125  0.874  0.958  S1   347 12 
347 O1   O1   O 0 1 N N N -8.910  28.904 74.593 0.878  0.189  2.178  O1   347 13 
347 O2   O2   O 0 1 N N N -9.465  31.355 74.665 1.078  2.293  0.893  O2   347 14 
347 C11  C11  C 0 1 N N N -10.212 29.951 76.737 0.156  0.142  -0.389 C11  347 15 
347 C12  C12  C 0 1 N N N -10.604 28.537 77.180 -1.314 0.539  -0.235 C12  347 16 
347 C13  C13  C 0 1 N N N -11.112 27.695 75.930 -1.840 0.032  1.110  C13  347 17 
347 C14  C14  C 0 1 N N N -11.770 26.377 76.303 -3.301 0.461  1.276  C14  347 18 
347 N2   N2   N 0 1 N N N -12.862 26.581 77.194 -4.067 -0.008 0.113  N2   347 19 
347 C15  C15  C 0 1 N N N -12.523 27.287 78.484 -3.596 0.347  -1.232 C15  347 20 
347 C16  C16  C 0 1 N N N -11.814 28.654 78.200 -2.131 -0.080 -1.371 C16  347 21 
347 C17  C17  C 0 1 N N N -14.180 26.103 76.932 -5.180 -0.750 0.278  C17  347 22 
347 O3   O3   O 0 1 N N N -14.483 25.422 75.910 -5.559 -1.037 1.396  O3   347 23 
347 O4   O4   O 0 1 N N N -15.063 26.504 77.942 -5.872 -1.173 -0.797 O4   347 24 
347 C18  C18  C 0 1 N N N -16.543 26.349 78.109 -7.061 -1.967 -0.545 C18  347 25 
347 C19  C19  C 0 1 N N N -17.115 27.758 78.047 -6.674 -3.235 0.220  C19  347 26 
347 C20  C20  C 0 1 N N N -17.180 25.566 76.917 -8.052 -1.152 0.288  C20  347 27 
347 C21  C21  C 0 1 N N N -16.852 25.671 79.446 -7.709 -2.353 -1.876 C21  347 28 
347 C22  C22  C 0 1 N N N -9.353  27.886 77.841 -1.437 2.040  -0.289 C22  347 29 
347 O5   O5   O 0 1 N N N -8.826  28.375 78.845 -1.784 2.656  0.697  O5   347 30 
347 N3   N3   N 0 1 N N N -8.835  26.778 77.224 -1.162 2.698  -1.432 N3   347 31 
347 O6   O6   O 0 1 N N N -7.734  26.191 77.822 -1.379 4.095  -1.515 O6   347 32 
347 H11  1H1  H 0 1 N N N 1.339   33.846 77.832 11.677 -2.910 -0.791 H11  347 33 
347 H12  2H1  H 0 1 N N N 0.048   34.557 78.860 11.258 -1.980 -2.250 H12  347 34 
347 H13  3H1  H 0 1 N N N 0.978   33.134 79.441 11.805 -1.135 -0.783 H13  347 35 
347 H41  1H4  H 0 1 N N N -2.411  31.479 75.728 6.767  -2.558 -0.244 H41  347 36 
347 H42  2H4  H 0 1 N N N -1.779  30.087 76.675 7.314  -1.712 1.224  H42  347 37 
347 HN1  HN1  H 0 1 N N N -3.290  30.322 78.162 7.271  0.140  -0.908 HN1  347 38 
347 H6   H6   H 0 1 N N N -4.212  29.275 75.519 5.442  1.706  -1.127 H6   347 39 
347 H7   H7   H 0 1 N N N -6.525  28.941 74.680 3.107  2.257  -0.576 H7   347 40 
347 H9   H9   H 0 1 N N N -7.995  31.906 77.487 2.764  -1.371 1.641  H9   347 41 
347 H10  H10  H 0 1 N N N -5.643  32.225 78.326 5.095  -1.936 1.088  H10  347 42 
347 H111 1H11 H 0 0 N N N -9.741  30.432 77.607 0.531  0.506  -1.346 H111 347 43 
347 H112 2H11 H 0 0 N N N -11.150 30.393 76.370 0.245  -0.943 -0.353 H112 347 44 
347 H131 1H13 H 0 0 N N N -11.851 28.303 75.388 -1.774 -1.056 1.140  H131 347 45 
347 H132 2H13 H 0 0 N N N -10.227 27.453 75.323 -1.243 0.455  1.917  H132 347 46 
347 H141 1H14 H 0 0 N N N -12.142 25.893 75.388 -3.710 0.019  2.185  H141 347 47 
347 H142 2H14 H 0 0 N N N -11.024 25.743 76.804 -3.359 1.548  1.338  H142 347 48 
347 H151 1H15 H 0 0 N N N -13.450 27.474 79.045 -4.199 -0.170 -1.979 H151 347 49 
347 H152 2H15 H 0 0 N N N -11.842 26.650 79.067 -3.677 1.424  -1.376 H152 347 50 
347 H161 1H16 H 0 0 N N N -11.424 29.042 79.152 -1.741 0.263  -2.329 H161 347 51 
347 H162 2H16 H 0 0 N N N -12.561 29.321 77.745 -2.063 -1.167 -1.318 H162 347 52 
347 H191 1H19 H 0 0 N N N -17.253 28.144 79.068 -6.213 -2.960 1.168  H191 347 53 
347 H192 2H19 H 0 0 N N N -16.420 28.412 77.499 -7.567 -3.831 0.409  H192 347 54 
347 H193 3H19 H 0 0 N N N -18.085 27.737 77.529 -5.968 -3.816 -0.373 H193 347 55 
347 H201 1H20 H 0 0 N N N -17.330 26.249 76.067 -8.328 -0.249 -0.257 H201 347 56 
347 H202 2H20 H 0 0 N N N -16.509 24.748 76.616 -8.945 -1.748 0.477  H202 347 57 
347 H203 3H20 H 0 0 N N N -18.150 25.150 77.228 -7.591 -0.877 1.236  H203 347 58 
347 H211 1H21 H 0 0 N N N -16.926 24.584 79.298 -7.003 -2.934 -2.469 H211 347 59 
347 H212 2H21 H 0 0 N N N -16.046 25.889 80.162 -8.601 -2.949 -1.687 H212 347 60 
347 H213 3H21 H 0 0 N N N -17.806 26.053 79.839 -7.984 -1.450 -2.421 H213 347 61 
347 HN3  HN3  H 0 1 N N N -9.233  26.412 76.383 -0.816 2.215  -2.199 HN3  347 62 
347 HO6  HO6  H 0 1 N N N -7.054  26.056 77.172 -1.153 4.478  -2.373 HO6  347 63 
# 
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 
347 C1  C2   SING N N 1  
347 C1  H11  SING N N 2  
347 C1  H12  SING N N 3  
347 C1  H13  SING N N 4  
347 C2  C3   TRIP N N 5  
347 C3  C4   SING N N 6  
347 C4  N1   SING N N 7  
347 C4  H41  SING N N 8  
347 C4  H42  SING N N 9  
347 N1  C5   SING N N 10 
347 N1  HN1  SING N N 11 
347 C5  C6   SING Y N 12 
347 C5  C10  DOUB Y N 13 
347 C6  C7   DOUB Y N 14 
347 C6  H6   SING N N 15 
347 C7  C8   SING Y N 16 
347 C7  H7   SING N N 17 
347 C8  S1   SING N N 18 
347 C8  C9   DOUB Y N 19 
347 C9  C10  SING Y N 20 
347 C9  H9   SING N N 21 
347 C10 H10  SING N N 22 
347 S1  O1   DOUB N N 23 
347 S1  O2   DOUB N N 24 
347 S1  C11  SING N N 25 
347 C11 C12  SING N N 26 
347 C11 H111 SING N N 27 
347 C11 H112 SING N N 28 
347 C12 C13  SING N N 29 
347 C12 C22  SING N N 30 
347 C12 C16  SING N N 31 
347 C13 C14  SING N N 32 
347 C13 H131 SING N N 33 
347 C13 H132 SING N N 34 
347 C14 N2   SING N N 35 
347 C14 H141 SING N N 36 
347 C14 H142 SING N N 37 
347 N2  C17  SING N N 38 
347 N2  C15  SING N N 39 
347 C15 C16  SING N N 40 
347 C15 H151 SING N N 41 
347 C15 H152 SING N N 42 
347 C16 H161 SING N N 43 
347 C16 H162 SING N N 44 
347 C17 O3   DOUB N N 45 
347 C17 O4   SING N N 46 
347 O4  C18  SING N N 47 
347 C18 C20  SING N N 48 
347 C18 C19  SING N N 49 
347 C18 C21  SING N N 50 
347 C19 H191 SING N N 51 
347 C19 H192 SING N N 52 
347 C19 H193 SING N N 53 
347 C20 H201 SING N N 54 
347 C20 H202 SING N N 55 
347 C20 H203 SING N N 56 
347 C21 H211 SING N N 57 
347 C21 H212 SING N N 58 
347 C21 H213 SING N N 59 
347 C22 N3   SING N N 60 
347 C22 O5   DOUB N N 61 
347 N3  O6   SING N N 62 
347 N3  HN3  SING N N 63 
347 O6  HO6  SING N N 64 
# 
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 
347 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2                                                                                                   
347 InChI            InChI                1.02b InChI=1/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)/f/h24H 
347 InChIKey         InChI                1.02b RXFCFGLSOUOCEA-LQFNOIFHCP                                                                                                                                     
347 SMILES_CANONICAL CACTVS               3.341 CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO                                                                                                 
347 SMILES           CACTVS               3.341 CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO                                                                                                 
347 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO                                                                                                   
347 SMILES           "OpenEye OEToolkits" 1.5.0 CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO                                                                                                   
# 
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 
347 "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate" 
347 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate"      
# 
