data_MGK # _chem_comp.id MGK _chem_comp.name "methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1H-imidazol-4-yl)-propionic acid methyl ester" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 402.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MGK _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 3RCX _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 MGK C10 C10 C 0 1 Y N N 108.171 -64.807 -9.113 -4.344 4.293 0.246 C10 MGK 1 MGK N12 N12 N 0 1 N N N 106.067 -69.249 -8.464 -2.629 -0.013 -0.510 N12 MGK 2 MGK C13 C13 C 0 1 N N N 104.814 -69.740 -8.573 -1.376 -0.176 -0.043 C13 MGK 3 MGK C15 C15 C 0 1 N N N 104.300 -70.407 -9.852 -0.204 -0.104 -0.989 C15 MGK 4 MGK C17 C17 C 0 1 N N N 101.842 -70.215 -9.449 2.214 -0.016 -1.076 C17 MGK 5 MGK C20 C20 C 0 1 Y N N 98.138 -69.850 -9.731 5.855 0.741 -0.164 C20 MGK 6 MGK C21 C21 C 0 1 Y N N 96.947 -70.115 -9.021 6.697 -0.334 0.053 C21 MGK 7 MGK C22 C22 C 0 1 Y N N 95.821 -69.281 -9.173 7.812 -0.187 0.857 C22 MGK 8 MGK C24 C24 C 0 1 Y N N 97.053 -67.898 -10.754 7.239 2.107 1.233 C24 MGK 9 MGK C26 C26 C 0 1 N N N 103.026 -72.356 -8.887 1.112 -1.677 0.298 C26 MGK 10 MGK O29 O29 O 0 1 N N N 102.608 -72.041 -6.489 0.976 -3.983 -0.574 O29 MGK 11 MGK C27 C27 C 0 1 N N N 103.438 -72.335 -7.399 1.044 -2.668 -0.835 C27 MGK 12 MGK O28 O28 O 0 1 N N N 104.619 -72.652 -7.112 1.051 -2.279 -1.979 O28 MGK 13 MGK N16 N16 N 0 1 N N N 102.989 -71.115 -9.750 1.043 -0.312 -0.240 N16 MGK 14 MGK C18 C18 C 0 1 N N N 100.615 -70.474 -10.326 3.447 0.147 -0.186 C18 MGK 15 MGK C19 C19 C 0 1 N N N 99.338 -70.790 -9.522 4.640 0.581 -1.041 C19 MGK 16 MGK C25 C25 C 0 1 Y N N 98.174 -68.728 -10.598 6.124 1.960 0.429 C25 MGK 17 MGK C23 C23 C 0 1 Y N N 95.875 -68.175 -10.039 8.084 1.034 1.446 C23 MGK 18 MGK O14 O14 O 0 1 N N N 104.055 -69.648 -7.630 -1.190 -0.381 1.138 O14 MGK 19 MGK C05 C05 C 0 1 N N S 107.154 -69.572 -9.370 -3.768 -0.084 0.409 C05 MGK 20 MGK C03 C03 C 0 1 N N N 108.191 -70.500 -8.768 -4.178 -1.522 0.592 C03 MGK 21 MGK O04 O04 O 0 1 N N N 108.970 -70.002 -7.982 -3.580 -2.399 0.014 O04 MGK 22 MGK O02 O02 O 0 1 N N N 108.289 -71.939 -9.123 -5.207 -1.830 1.397 O02 MGK 23 MGK C01 C01 C 0 1 N N N 108.519 -73.007 -8.197 -5.546 -3.236 1.526 C01 MGK 24 MGK C06 C06 C 0 1 N N N 107.777 -68.325 -10.044 -4.941 0.711 -0.170 C06 MGK 25 MGK C07 C07 C 0 1 Y N N 107.791 -66.964 -9.376 -4.573 2.171 -0.238 C07 MGK 26 MGK N11 N11 N 0 1 Y N N 108.289 -65.851 -9.958 -4.852 3.127 0.701 N11 MGK 27 MGK N09 N09 N 0 1 Y N N 107.571 -65.250 -7.981 -3.779 4.080 -0.911 N09 MGK 28 MGK C08 C08 C 0 1 Y N N 107.337 -66.579 -8.118 -3.900 2.783 -1.231 C08 MGK 29 MGK H10 H10 H 0 1 N N N 108.497 -63.795 -9.304 -4.399 5.244 0.754 H10 MGK 30 MGK HN12 HN12 H 0 0 N N N 106.259 -68.621 -7.709 -2.778 0.150 -1.454 HN12 MGK 31 MGK H15 H15 H 0 1 N N N 104.186 -69.617 -10.608 -0.304 -0.877 -1.751 H15 MGK 32 MGK H15A H15A H 0 0 N N N 105.050 -71.152 -10.155 -0.183 0.876 -1.466 H15A MGK 33 MGK H17 H17 H 0 1 N N N 102.168 -69.178 -9.614 2.376 -0.835 -1.777 H17 MGK 34 MGK H17A H17A H 0 0 N N N 101.551 -70.370 -8.399 2.041 0.907 -1.629 H17A MGK 35 MGK H21 H21 H 0 1 N N N 96.898 -70.964 -8.356 6.484 -1.288 -0.407 H21 MGK 36 MGK H22 H22 H 0 1 N N N 94.916 -69.492 -8.623 8.470 -1.027 1.026 H22 MGK 37 MGK H24 H24 H 0 1 N N N 97.095 -67.050 -11.421 7.449 3.060 1.696 H24 MGK 38 MGK H26 H26 H 0 1 N N N 101.996 -72.743 -8.895 0.275 -1.843 0.976 H26 MGK 39 MGK H26A H26A H 0 0 N N N 103.749 -73.026 -9.376 2.049 -1.807 0.839 H26A MGK 40 MGK HO29 HO29 H 0 0 N N N 103.031 -72.107 -5.641 0.935 -4.580 -1.334 HO29 MGK 41 MGK H18 H18 H 0 1 N N N 100.427 -69.572 -10.926 3.250 0.903 0.574 H18 MGK 42 MGK H18A H18A H 0 0 N N N 100.833 -71.336 -10.974 3.674 -0.804 0.298 H18A MGK 43 MGK H19 H19 H 0 1 N N N 99.606 -70.741 -8.456 4.413 1.531 -1.524 H19 MGK 44 MGK H19A H19A H 0 0 N N N 99.013 -71.800 -9.814 4.837 -0.175 -1.800 H19A MGK 45 MGK H25 H25 H 0 1 N N N 99.078 -68.509 -11.147 5.464 2.799 0.262 H25 MGK 46 MGK H23 H23 H 0 1 N N N 95.011 -67.538 -10.155 8.955 1.148 2.074 H23 MGK 47 MGK H05 H05 H 0 1 N N N 106.686 -70.148 -10.182 -3.484 0.338 1.373 H05 MGK 48 MGK H01 H01 H 0 1 N N N 108.544 -73.964 -8.739 -5.810 -3.637 0.547 H01 MGK 49 MGK H01A H01A H 0 0 N N N 109.481 -72.849 -7.687 -4.690 -3.781 1.923 H01A MGK 50 MGK H01B H01B H 0 0 N N N 107.709 -73.028 -7.453 -6.393 -3.345 2.203 H01B MGK 51 MGK H06 H06 H 0 1 N N N 108.834 -68.580 -10.209 -5.168 0.346 -1.172 H06 MGK 52 MGK H06A H06A H 0 0 N N N 107.213 -68.186 -10.978 -5.815 0.586 0.469 H06A MGK 53 MGK H08 H08 H 0 1 N N N 106.880 -67.224 -7.382 -3.529 2.314 -2.130 H08 MGK 54 MGK HN11 HN11 H 0 0 N N N 108.685 -65.808 -10.875 -5.325 2.993 1.536 HN11 MGK 55 # # 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 MGK N11 C10 SING Y N 1 MGK C10 N09 DOUB Y N 2 MGK C10 H10 SING N N 3 MGK C05 N12 SING N N 4 MGK C13 N12 SING N N 5 MGK N12 HN12 SING N N 6 MGK C15 C13 SING N N 7 MGK C13 O14 DOUB N N 8 MGK C15 N16 SING N N 9 MGK C15 H15 SING N N 10 MGK C15 H15A SING N N 11 MGK C18 C17 SING N N 12 MGK N16 C17 SING N N 13 MGK C17 H17 SING N N 14 MGK C17 H17A SING N N 15 MGK C25 C20 DOUB Y N 16 MGK C20 C19 SING N N 17 MGK C20 C21 SING Y N 18 MGK C22 C21 DOUB Y N 19 MGK C21 H21 SING N N 20 MGK C23 C22 SING Y N 21 MGK C22 H22 SING N N 22 MGK C24 C25 SING Y N 23 MGK C24 C23 DOUB Y N 24 MGK C24 H24 SING N N 25 MGK N16 C26 SING N N 26 MGK C26 C27 SING N N 27 MGK C26 H26 SING N N 28 MGK C26 H26A SING N N 29 MGK C27 O29 SING N N 30 MGK O29 HO29 SING N N 31 MGK C27 O28 DOUB N N 32 MGK C18 C19 SING N N 33 MGK C18 H18 SING N N 34 MGK C18 H18A SING N N 35 MGK C19 H19 SING N N 36 MGK C19 H19A SING N N 37 MGK C25 H25 SING N N 38 MGK C23 H23 SING N N 39 MGK C06 C05 SING N N 40 MGK C05 C03 SING N N 41 MGK C05 H05 SING N N 42 MGK O02 C03 SING N N 43 MGK C03 O04 DOUB N N 44 MGK O02 C01 SING N N 45 MGK C01 H01 SING N N 46 MGK C01 H01A SING N N 47 MGK C01 H01B SING N N 48 MGK C06 C07 SING N N 49 MGK C06 H06 SING N N 50 MGK C06 H06A SING N N 51 MGK N11 C07 SING Y N 52 MGK C07 C08 DOUB Y N 53 MGK C08 N09 SING Y N 54 MGK C08 H08 SING N N 55 MGK N11 HN11 SING N N 56 # # 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 MGK SMILES ACDLabs 12.01 "O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2" MGK SMILES_CANONICAL CACTVS 3.370 "COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O" MGK SMILES CACTVS 3.370 "COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O" MGK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O" MGK SMILES "OpenEye OEToolkits" 1.7.2 "COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCCc2ccccc2)CC(=O)O" MGK InChI InChI 1.03 "InChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1" MGK InChIKey InChI 1.03 OLFNGPVNZBLJOR-KRWDZBQOSA-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 MGK "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate" MGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(3-phenylpropyl)amino]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MGK "Create component" 2011-04-19 RCSB MGK "Modify aromatic_flag" 2011-06-04 RCSB MGK "Modify descriptor" 2011-06-04 RCSB MGK "Initial release" 2013-04-03 RCSB MGK "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MGK _pdbx_chem_comp_synonyms.name "((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1H-imidazol-4-yl)-propionic acid methyl ester" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##