data_MK7 # _chem_comp.id MK7 _chem_comp.name "(2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "MK-7655, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-27 _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 350.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MK7 _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 4NK3 _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 MK7 C4 C4 C 0 1 N N N 3.610 13.774 19.452 1.464 0.912 -1.215 C4 MK7 1 MK7 C5 C5 C 0 1 N N N 9.446 17.856 17.398 -6.761 1.620 -0.090 C5 MK7 2 MK7 C6 C6 C 0 1 N N N 10.760 15.927 17.920 -6.547 -0.687 0.618 C6 MK7 3 MK7 C7 C7 C 0 1 N N N 5.122 11.979 20.210 1.416 -1.158 0.184 C7 MK7 4 MK7 C8 C8 C 0 1 N N N 5.499 10.647 18.185 -0.778 -2.243 0.164 C8 MK7 5 MK7 C10 C10 C 0 1 N N S 5.612 13.029 17.986 -0.697 0.177 -0.199 C10 MK7 6 MK7 C1 C1 C 0 1 N N N 4.303 13.817 18.093 -0.049 0.823 -1.428 C1 MK7 7 MK7 C2 C2 C 0 1 N N N 8.267 16.968 17.036 -5.264 1.860 0.114 C2 MK7 8 MK7 C3 C3 C 0 1 N N N 9.645 14.986 17.494 -5.043 -0.517 0.843 C3 MK7 9 MK7 C9 C9 C 0 1 N N N 8.330 15.669 17.811 -4.506 0.549 -0.116 C9 MK7 10 MK7 C11 C11 C 0 1 N N N 6.826 13.822 18.431 -2.166 -0.039 -0.457 C11 MK7 11 MK7 C12 C12 C 0 1 N N R 3.683 12.432 20.165 2.040 -0.496 -1.049 C12 MK7 12 MK7 N13 N13 N 0 1 N N N 10.699 17.155 17.134 -7.226 0.594 0.851 N13 MK7 13 MK7 N14 N14 N 0 1 N N N 7.180 14.820 17.551 -3.078 0.758 0.135 N14 MK7 14 MK7 N15 N15 N 0 1 N N N 3.016 11.353 19.443 3.497 -0.412 -0.876 N15 MK7 15 MK7 N16 N16 N 0 1 N N N 5.593 11.845 18.836 -0.046 -1.116 0.054 N16 MK7 16 MK7 O17 O17 O 0 1 N N N 1.749 9.465 17.916 5.483 1.120 1.826 O17 MK7 17 MK7 O18 O18 O 0 1 N N N 5.516 10.515 16.961 -0.225 -3.317 0.274 O18 MK7 18 MK7 O19 O19 O 0 1 N N N 7.450 13.577 19.456 -2.528 -0.929 -1.196 O19 MK7 19 MK7 O20 O20 O 0 1 N N N -0.444 10.703 18.214 5.873 1.504 -0.467 O20 MK7 20 MK7 O21 O21 O 0 1 N N N 1.499 11.701 16.944 5.908 -0.750 0.222 O21 MK7 21 MK7 O22 O22 O 0 1 N N N 1.585 11.566 19.422 3.840 0.377 0.307 O22 MK7 22 MK7 S23 S23 S 0 1 N N N 0.985 10.895 18.040 5.336 0.508 0.551 S23 MK7 23 MK7 H1 H1 H 0 1 N N N 4.078 14.531 20.099 1.924 1.393 -2.077 H1 MK7 24 MK7 H2 H2 H 0 1 N N N 2.549 14.025 19.303 1.670 1.497 -0.318 H2 MK7 25 MK7 H3 H3 H 0 1 N N N 9.409 18.775 16.795 -7.305 2.548 0.087 H3 MK7 26 MK7 H4 H4 H 0 1 N N N 9.392 18.116 18.465 -6.940 1.284 -1.111 H4 MK7 27 MK7 H5 H5 H 0 1 N N N 11.732 15.438 17.758 -6.726 -1.013 -0.406 H5 MK7 28 MK7 H6 H6 H 0 1 N N N 10.645 16.170 18.987 -6.935 -1.435 1.310 H6 MK7 29 MK7 H7 H7 H 0 1 N N N 5.193 11.010 20.726 1.748 -2.194 0.250 H7 MK7 30 MK7 H8 H8 H 0 1 N N N 5.732 12.723 20.743 1.721 -0.618 1.081 H8 MK7 31 MK7 H9 H9 H 0 1 N Y N 5.403 9.755 18.786 -1.856 -2.190 0.154 H9 MK7 32 MK7 H10 H10 H 0 1 N N N 5.753 12.726 16.938 -0.569 0.827 0.666 H10 MK7 33 MK7 H11 H11 H 0 1 N N N 4.523 14.869 17.860 -0.456 1.824 -1.569 H11 MK7 34 MK7 H12 H12 H 0 1 N N N 3.604 13.414 17.345 -0.258 0.217 -2.310 H12 MK7 35 MK7 H13 H13 H 0 1 N N N 7.331 17.491 17.280 -4.915 2.611 -0.595 H13 MK7 36 MK7 H14 H14 H 0 1 N N N 8.295 16.749 15.958 -5.086 2.209 1.131 H14 MK7 37 MK7 H15 H15 H 0 1 N N N 9.720 14.039 18.048 -4.862 -0.205 1.872 H15 MK7 38 MK7 H16 H16 H 0 1 N N N 9.714 14.786 16.415 -4.537 -1.464 0.655 H16 MK7 39 MK7 H17 H17 H 0 1 N N N 8.338 15.922 18.882 -4.652 0.220 -1.145 H17 MK7 40 MK7 H18 H18 H 0 1 N N N 3.283 12.526 21.185 1.812 -1.089 -1.934 H18 MK7 41 MK7 H19 H19 H 0 1 N N N 10.753 16.929 16.161 -7.107 0.897 1.806 H19 MK7 42 MK7 H21 H21 H 0 1 N N N 6.639 14.962 16.722 -2.789 1.471 0.726 H21 MK7 43 MK7 H22 H22 H 0 1 N N N 3.213 10.483 19.896 3.938 -0.036 -1.702 H22 MK7 44 MK7 H20 H20 H 0 1 N N N -0.912 11.168 17.531 6.825 1.662 -0.398 H20 MK7 45 # # 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 MK7 O21 S23 DOUB N N 1 MK7 O18 C8 DOUB N N 2 MK7 C2 C5 SING N N 3 MK7 C2 C9 SING N N 4 MK7 N13 C5 SING N N 5 MK7 N13 C6 SING N N 6 MK7 C3 C9 SING N N 7 MK7 C3 C6 SING N N 8 MK7 N14 C9 SING N N 9 MK7 N14 C11 SING N N 10 MK7 O17 S23 DOUB N N 11 MK7 C10 C1 SING N N 12 MK7 C10 C11 SING N N 13 MK7 C10 N16 SING N N 14 MK7 S23 O20 SING N N 15 MK7 S23 O22 SING N N 16 MK7 C1 C4 SING N N 17 MK7 C8 N16 SING N N 18 MK7 C11 O19 DOUB N N 19 MK7 N16 C7 SING N N 20 MK7 O22 N15 SING N N 21 MK7 N15 C12 SING N N 22 MK7 C4 C12 SING N N 23 MK7 C12 C7 SING N N 24 MK7 C4 H1 SING N N 25 MK7 C4 H2 SING N N 26 MK7 C5 H3 SING N N 27 MK7 C5 H4 SING N N 28 MK7 C6 H5 SING N N 29 MK7 C6 H6 SING N N 30 MK7 C7 H7 SING N N 31 MK7 C7 H8 SING N N 32 MK7 C8 H9 SING N N 33 MK7 C10 H10 SING N N 34 MK7 C1 H11 SING N N 35 MK7 C1 H12 SING N N 36 MK7 C2 H13 SING N N 37 MK7 C2 H14 SING N N 38 MK7 C3 H15 SING N N 39 MK7 C3 H16 SING N N 40 MK7 C9 H17 SING N N 41 MK7 C12 H18 SING N N 42 MK7 N13 H19 SING N N 43 MK7 N14 H21 SING N N 44 MK7 N15 H22 SING N N 45 MK7 O20 H20 SING N N 46 # # 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 MK7 SMILES ACDLabs 12.01 "O=CN2C(C(=O)NC1CCNCC1)CCC(NOS(=O)(=O)O)C2" MK7 InChI InChI 1.03 "InChI=1S/C12H22N4O6S/c17-8-16-7-10(15-22-23(19,20)21)1-2-11(16)12(18)14-9-3-5-13-6-4-9/h8-11,13,15H,1-7H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1" MK7 InChIKey InChI 1.03 VGHMECNLFQGIJM-MNOVXSKESA-N MK7 SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2" MK7 SMILES CACTVS 3.385 "O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NC2CCNCC2" MK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC2" MK7 SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC2" # # 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 MK7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide" MK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(3R,6S)-1-methanoyl-6-(piperidin-4-ylcarbamoyl)piperidin-3-yl]amino] hydrogen sulfate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MK7 "Create component" 2013-11-27 RCSB MK7 "Initial release" 2014-02-19 RCSB MK7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MK7 _pdbx_chem_comp_synonyms.name "MK-7655, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##