data_PN0 # _chem_comp.id PN0 _chem_comp.name Prinomastat _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 423.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PN0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3QM4 _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 PN0 N1 N1 N 0 1 N N N 29.207 -7.177 7.479 -2.223 0.808 -0.185 N1 PN0 1 PN0 N3 N3 N 0 1 N N N 31.697 -9.096 8.934 -1.201 -2.245 -0.474 N3 PN0 2 PN0 C4 C4 C 0 1 N N N 28.434 -7.690 5.116 -4.016 2.441 -0.506 C4 PN0 3 PN0 C5 C5 C 0 1 Y N N 29.008 -7.323 10.195 0.450 0.383 0.316 C5 PN0 4 PN0 C6 C6 C 0 1 Y N N 28.190 -8.488 10.215 1.185 1.393 -0.278 C6 PN0 5 PN0 C7 C7 C 0 1 Y N N 28.259 -9.377 11.294 2.414 1.113 -0.843 C7 PN0 6 PN0 C8 C8 C 0 1 Y N N 29.139 -9.116 12.367 2.910 -0.183 -0.815 C8 PN0 7 PN0 C10 C10 C 0 1 Y N N 29.902 -7.042 11.263 0.942 -0.908 0.346 C10 PN0 8 PN0 C13 C13 C 0 1 Y N N 30.995 -11.067 16.310 7.611 -0.001 -0.459 C13 PN0 9 PN0 C15 C15 C 0 1 Y N N 31.683 -10.490 13.670 5.138 0.458 0.589 C15 PN0 10 PN0 C17 C17 C 0 1 N N N 32.522 -8.049 5.664 -4.574 -0.264 1.180 C17 PN0 11 PN0 C1 C1 C 0 1 N N N 31.058 -7.550 5.794 -4.367 -0.363 -0.333 C1 PN0 12 PN0 C2 C2 C 0 1 N N S 30.617 -7.615 7.287 -2.867 -0.425 -0.643 C2 PN0 13 PN0 C3 C3 C 0 1 N N N 28.091 -7.623 6.593 -2.553 2.095 -0.799 C3 PN0 14 PN0 S1 S1 S 0 1 N N N 29.978 -8.533 4.745 -5.072 1.105 -1.141 S1 PN0 15 PN0 S2 S2 S 0 1 N N N 28.865 -6.296 8.820 -1.114 0.745 1.043 S2 PN0 16 PN0 C9 C9 C 0 1 Y N N 29.961 -7.937 12.347 2.171 -1.194 -0.218 C9 PN0 17 PN0 O1 O1 O 0 1 N N N 29.205 -9.969 13.427 4.119 -0.461 -1.371 O1 PN0 18 PN0 C11 C11 C 0 1 Y N N 30.309 -10.357 14.132 5.233 -0.125 -0.673 C11 PN0 19 PN0 C12 C12 C 0 1 Y N N 29.978 -10.650 15.462 6.502 -0.356 -1.199 C12 PN0 20 PN0 N2 N2 N 0 1 Y N N 32.291 -11.198 15.885 7.479 0.551 0.733 N2 PN0 21 PN0 C14 C14 C 0 1 Y N N 32.642 -10.920 14.609 6.295 0.785 1.266 C14 PN0 22 PN0 O2 O2 O 0 1 N N N 27.460 -5.939 8.771 -1.019 2.063 1.565 O2 PN0 23 PN0 O3 O3 O 0 1 N N N 29.780 -5.176 8.927 -1.458 -0.382 1.837 O3 PN0 24 PN0 C16 C16 C 0 1 N N N 30.800 -9.022 7.930 -2.256 -1.605 0.068 C16 PN0 25 PN0 O4 O4 O 0 1 N N N 31.978 -10.293 9.635 -0.626 -3.354 0.193 O4 PN0 26 PN0 O5 O5 O 0 1 N N N 30.142 -10.004 7.543 -2.713 -1.978 1.127 O5 PN0 27 PN0 C18 C18 C 0 1 N N N 31.095 -6.066 5.361 -5.052 -1.623 -0.863 C18 PN0 28 PN0 HN3 HN3 H 0 1 N N N 32.187 -8.265 9.196 -0.835 -1.946 -1.322 HN3 PN0 29 PN0 H4 H4 H 0 1 N N N 27.624 -8.232 4.607 -4.160 2.541 0.570 H4 PN0 30 PN0 H4A H4A H 0 1 N N N 28.516 -6.659 4.742 -4.276 3.377 -0.999 H4A PN0 31 PN0 H6 H6 H 0 1 N N N 27.515 -8.686 9.396 0.798 2.401 -0.300 H6 PN0 32 PN0 H7 H7 H 0 1 N N N 27.640 -10.262 11.306 2.987 1.902 -1.307 H7 PN0 33 PN0 H10 H10 H 0 1 N N N 30.524 -6.159 11.243 0.366 -1.695 0.811 H10 PN0 34 PN0 H13 H13 H 0 1 N N N 30.757 -11.296 17.338 8.598 -0.180 -0.857 H13 PN0 35 PN0 H15 H15 H 0 1 N N N 31.956 -10.268 12.649 4.172 0.653 1.030 H15 PN0 36 PN0 H17 H17 H 0 1 N N N 32.833 -8.003 4.610 -3.868 0.453 1.598 H17 PN0 37 PN0 H17A H17A H 0 0 N N N 33.182 -7.410 6.269 -5.592 0.065 1.387 H17A PN0 38 PN0 H17B H17B H 0 0 N N N 32.588 -9.087 6.021 -4.409 -1.242 1.634 H17B PN0 39 PN0 H2 H2 H 0 1 N N N 31.292 -6.915 7.801 -2.723 -0.533 -1.717 H2 PN0 40 PN0 H3 H3 H 0 1 N N N 27.793 -8.632 6.913 -1.907 2.870 -0.385 H3 PN0 41 PN0 H3A H3A H 0 1 N N N 27.264 -6.908 6.712 -2.402 2.034 -1.876 H3A PN0 42 PN0 H9 H9 H 0 1 N N N 30.630 -7.736 13.171 2.555 -2.203 -0.195 H9 PN0 43 PN0 H12 H12 H 0 1 N N N 28.962 -10.554 15.817 6.617 -0.806 -2.174 H12 PN0 44 PN0 H14 H14 H 0 1 N N N 33.673 -11.029 14.305 6.230 1.238 2.244 H14 PN0 45 PN0 HO4 HO4 H 0 1 N N N 31.444 -10.997 9.287 0.125 -3.747 -0.272 HO4 PN0 46 PN0 H18 H18 H 0 1 N N N 30.083 -5.639 5.427 -6.120 -1.575 -0.646 H18 PN0 47 PN0 H18A H18A H 0 0 N N N 31.773 -5.508 6.024 -4.904 -1.692 -1.941 H18A PN0 48 PN0 H18B H18B H 0 0 N N N 31.455 -5.996 4.324 -4.623 -2.501 -0.381 H18B PN0 49 # # 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 PN0 N1 C2 SING N N 1 PN0 N1 C3 SING N N 2 PN0 N1 S2 SING N N 3 PN0 N3 C16 SING N N 4 PN0 N3 O4 SING N N 5 PN0 C4 C3 SING N N 6 PN0 C4 S1 SING N N 7 PN0 C5 C6 DOUB Y N 8 PN0 C5 C10 SING Y N 9 PN0 C5 S2 SING N N 10 PN0 C6 C7 SING Y N 11 PN0 C7 C8 DOUB Y N 12 PN0 C8 C9 SING Y N 13 PN0 C8 O1 SING N N 14 PN0 C10 C9 DOUB Y N 15 PN0 C13 C12 DOUB Y N 16 PN0 C13 N2 SING Y N 17 PN0 C15 C11 DOUB Y N 18 PN0 C15 C14 SING Y N 19 PN0 C17 C1 SING N N 20 PN0 C1 C2 SING N N 21 PN0 C1 S1 SING N N 22 PN0 C1 C18 SING N N 23 PN0 C2 C16 SING N N 24 PN0 S2 O2 DOUB N N 25 PN0 S2 O3 DOUB N N 26 PN0 O1 C11 SING N N 27 PN0 C11 C12 SING Y N 28 PN0 N2 C14 DOUB Y N 29 PN0 C16 O5 DOUB N N 30 PN0 N3 HN3 SING N N 31 PN0 C4 H4 SING N N 32 PN0 C4 H4A SING N N 33 PN0 C6 H6 SING N N 34 PN0 C7 H7 SING N N 35 PN0 C10 H10 SING N N 36 PN0 C13 H13 SING N N 37 PN0 C15 H15 SING N N 38 PN0 C17 H17 SING N N 39 PN0 C17 H17A SING N N 40 PN0 C17 H17B SING N N 41 PN0 C2 H2 SING N N 42 PN0 C3 H3 SING N N 43 PN0 C3 H3A SING N N 44 PN0 C9 H9 SING N N 45 PN0 C12 H12 SING N N 46 PN0 C14 H14 SING N N 47 PN0 O4 HO4 SING N N 48 PN0 C18 H18 SING N N 49 PN0 C18 H18A SING N N 50 PN0 C18 H18B 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 PN0 SMILES ACDLabs 12.01 "O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c3ccc(Oc2ccncc2)cc3" PN0 SMILES_CANONICAL CACTVS 3.370 "CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2" PN0 SMILES CACTVS 3.370 "CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2" PN0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C" PN0 SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C" PN0 InChI InChI 1.03 "InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1" PN0 InChIKey InChI 1.03 YKPYIPVDTNNYCN-INIZCTEOSA-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 PN0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide" PN0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-thiomorpholine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PN0 "Create component" 2011-02-10 RCSB PN0 "Modify aromatic_flag" 2011-06-04 RCSB PN0 "Modify descriptor" 2011-06-04 RCSB PN0 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PN0 _pdbx_chem_comp_synonyms.name "(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##