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 2011-06-04 _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 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" 347 InChI InChI 1.03 "InChI=1S/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)" 347 InChIKey InChI 1.03 RXFCFGLSOUOCEA-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 347 "Create component" 2007-04-26 EBI 347 "Modify descriptor" 2011-06-04 RCSB #