data_MGJ # _chem_comp.id MGJ _chem_comp.name "N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid" _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 401.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MGJ _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 3RB1 _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 MGJ C10 C10 C 0 1 Y N N -111.619 60.799 27.441 3.993 -4.095 0.436 C10 MGJ 1 MGJ N12 N12 N 0 1 N N N -114.811 57.259 27.060 2.664 0.034 -0.491 N12 MGJ 2 MGJ C13 C13 C 0 1 N N N -113.904 56.543 26.349 1.406 0.190 -0.032 C13 MGJ 3 MGJ C15 C15 C 0 1 N N N -113.119 55.372 26.951 0.240 0.095 -0.981 C15 MGJ 4 MGJ C17 C17 C 0 1 N N N -113.036 52.942 27.570 -2.177 -0.018 -1.077 C17 MGJ 5 MGJ C20 C20 C 0 1 Y N N -110.746 50.054 25.958 -5.821 -0.770 -0.174 C20 MGJ 6 MGJ C21 C21 C 0 1 Y N N -110.970 49.703 24.643 -6.668 0.306 0.018 C21 MGJ 7 MGJ C22 C22 C 0 1 Y N N -110.017 48.854 23.783 -7.787 0.170 0.818 C22 MGJ 8 MGJ C24 C24 C 0 1 Y N N -108.351 49.115 25.671 -7.213 -2.116 1.234 C24 MGJ 9 MGJ C26 C26 C 0 1 N N N -114.949 53.890 26.127 -1.097 1.670 0.281 C26 MGJ 10 MGJ O04 O04 O 0 1 N N N -117.428 59.524 25.762 3.586 2.438 0.006 O04 MGJ 11 MGJ C03 C03 C 0 1 N N N -116.896 58.547 26.263 4.192 1.571 0.599 C03 MGJ 12 MGJ N02 N02 N 0 1 N N N -117.664 57.457 26.433 5.219 1.899 1.408 N02 MGJ 13 MGJ C01 C01 C 0 1 N N N -118.463 56.879 25.353 5.603 3.304 1.571 C01 MGJ 14 MGJ C05 C05 C 0 1 N N S -115.409 58.580 26.699 3.797 0.126 0.432 C05 MGJ 15 MGJ C06 C06 C 0 1 N N N -114.567 59.423 25.705 4.980 -0.664 -0.133 C06 MGJ 16 MGJ C07 C07 C 0 1 Y N N -113.273 60.057 26.202 4.627 -2.128 -0.185 C07 MGJ 17 MGJ C08 C08 C 0 1 Y N N -112.333 60.685 25.374 4.683 -2.917 -1.275 C08 MGJ 18 MGJ N09 N09 N 0 1 Y N N -111.334 61.134 26.164 4.281 -4.165 -0.881 N09 MGJ 19 MGJ N11 N11 N 0 1 Y N N -112.800 60.133 27.476 4.202 -2.874 0.846 N11 MGJ 20 MGJ O14 O14 O 0 1 N N N -113.661 56.817 25.196 1.214 0.407 1.146 O14 MGJ 21 MGJ N16 N16 N 0 1 N N N -113.886 54.135 27.161 -1.012 0.300 -0.240 N16 MGJ 22 MGJ C27 C27 C 0 1 N N N -114.665 53.816 24.616 -1.151 2.643 -0.869 C27 MGJ 23 MGJ O28 O28 O 0 1 N N N -113.630 53.275 24.109 -1.344 3.950 -0.633 O28 MGJ 24 MGJ O29 O29 O 0 1 N N N -115.570 54.293 23.889 -1.021 2.246 -2.002 O29 MGJ 25 MGJ C18 C18 C 0 1 N N N -112.029 52.265 26.599 -3.416 -0.168 -0.192 C18 MGJ 26 MGJ C19 C19 C 0 1 N N N -111.857 50.734 26.793 -4.601 -0.622 -1.046 C19 MGJ 27 MGJ C23 C23 C 0 1 Y N N -108.629 48.706 24.411 -8.060 -1.041 1.426 C23 MGJ 28 MGJ C25 C25 C 0 1 Y N N -109.384 49.750 26.616 -6.090 -1.979 0.440 C25 MGJ 29 MGJ H10 H10 H 0 1 N N N -111.004 61.026 28.299 3.642 -4.913 1.048 H10 MGJ 30 MGJ HN12 HN12 H 0 0 N N N -115.114 56.857 27.924 2.818 -0.140 -1.433 HN12 MGJ 31 MGJ H15 H15 H 0 1 N N N -112.295 55.137 26.261 0.335 0.859 -1.752 H15 MGJ 32 MGJ H15A H15A H 0 0 N N N -112.741 55.697 27.931 0.229 -0.891 -1.446 H15A MGJ 33 MGJ H17 H17 H 0 1 N N N -112.431 53.292 28.419 -2.339 0.786 -1.795 H17 MGJ 34 MGJ H17A H17A H 0 0 N N N -113.753 52.153 27.843 -1.997 -0.951 -1.611 H17A MGJ 35 MGJ H21 H21 H 0 1 N N N -111.883 50.050 24.182 -6.456 1.252 -0.457 H21 MGJ 36 MGJ H22 H22 H 0 1 N N N -110.297 48.411 22.839 -8.449 1.011 0.968 H22 MGJ 37 MGJ H24 H24 H 0 1 N N N -107.342 48.987 26.035 -7.426 -3.063 1.709 H24 MGJ 38 MGJ H26 H26 H 0 1 N N N -115.377 52.910 26.385 -1.997 1.773 0.887 H26 MGJ 39 MGJ H26A H26A H 0 0 N N N -115.658 54.723 26.243 -0.221 1.881 0.894 H26A MGJ 40 MGJ HN02 HN02 H 0 0 N N N -117.690 57.024 27.334 5.704 1.206 1.883 HN02 MGJ 41 MGJ H01 H01 H 0 1 N N N -119.004 55.998 25.728 4.761 3.866 1.973 H01 MGJ 42 MGJ H01A H01A H 0 0 N N N -119.185 57.626 24.991 6.447 3.372 2.257 H01A MGJ 43 MGJ H01B H01B H 0 0 N N N -117.801 56.579 24.528 5.887 3.717 0.603 H01B MGJ 44 MGJ H05 H05 H 0 1 N N N -115.385 59.097 27.670 3.513 -0.287 1.399 H05 MGJ 45 MGJ H06 H06 H 0 1 N N N -114.290 58.750 24.880 5.208 -0.309 -1.138 H06 MGJ 46 MGJ H06A H06A H 0 0 N N N -115.212 60.249 25.370 5.850 -0.523 0.508 H06A MGJ 47 MGJ H08 H08 H 0 1 N N N -112.396 60.791 24.301 4.988 -2.622 -2.268 H08 MGJ 48 MGJ HN09 HN09 H 0 0 N N N -110.522 61.630 25.856 4.216 -4.953 -1.444 HN09 MGJ 49 MGJ H18 H18 H 0 1 N N N -112.390 52.433 25.574 -3.221 -0.910 0.583 H18 MGJ 50 MGJ H18A H18A H 0 0 N N N -111.047 52.734 26.757 -3.648 0.790 0.273 H18A MGJ 51 MGJ H19 H19 H 0 1 N N N -112.810 50.261 26.513 -4.369 -1.580 -1.510 H19 MGJ 52 MGJ H19A H19A H 0 0 N N N -111.617 50.565 27.853 -4.796 0.120 -1.821 H19A MGJ 53 MGJ H23 H23 H 0 1 N N N -107.840 48.257 23.826 -8.934 -1.146 2.052 H23 MGJ 54 MGJ H25 H25 H 0 1 N N N -109.174 49.965 27.653 -5.429 -2.819 0.290 H25 MGJ 55 MGJ H27 H27 H 0 1 N N N -113.687 53.308 23.161 -1.371 4.536 -1.403 H27 MGJ 56 # # 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 MGJ C10 N09 SING Y N 1 MGJ C10 N11 DOUB Y N 2 MGJ C10 H10 SING N N 3 MGJ N12 C13 SING N N 4 MGJ N12 C05 SING N N 5 MGJ N12 HN12 SING N N 6 MGJ C13 C15 SING N N 7 MGJ C13 O14 DOUB N N 8 MGJ C15 N16 SING N N 9 MGJ C15 H15 SING N N 10 MGJ C15 H15A SING N N 11 MGJ C17 N16 SING N N 12 MGJ C17 C18 SING N N 13 MGJ C17 H17 SING N N 14 MGJ C17 H17A SING N N 15 MGJ C20 C21 DOUB Y N 16 MGJ C20 C19 SING N N 17 MGJ C20 C25 SING Y N 18 MGJ C21 C22 SING Y N 19 MGJ C21 H21 SING N N 20 MGJ C22 C23 DOUB Y N 21 MGJ C22 H22 SING N N 22 MGJ C24 C23 SING Y N 23 MGJ C24 C25 DOUB Y N 24 MGJ C24 H24 SING N N 25 MGJ C26 N16 SING N N 26 MGJ C26 C27 SING N N 27 MGJ C26 H26 SING N N 28 MGJ C26 H26A SING N N 29 MGJ O04 C03 DOUB N N 30 MGJ C03 N02 SING N N 31 MGJ C03 C05 SING N N 32 MGJ N02 C01 SING N N 33 MGJ N02 HN02 SING N N 34 MGJ C01 H01 SING N N 35 MGJ C01 H01A SING N N 36 MGJ C01 H01B SING N N 37 MGJ C05 C06 SING N N 38 MGJ C05 H05 SING N N 39 MGJ C06 C07 SING N N 40 MGJ C06 H06 SING N N 41 MGJ C06 H06A SING N N 42 MGJ C07 C08 DOUB Y N 43 MGJ C07 N11 SING Y N 44 MGJ C08 N09 SING Y N 45 MGJ C08 H08 SING N N 46 MGJ N09 HN09 SING N N 47 MGJ C27 O28 SING N N 48 MGJ C27 O29 DOUB N N 49 MGJ C18 C19 SING N N 50 MGJ C18 H18 SING N N 51 MGJ C18 H18A SING N N 52 MGJ C19 H19 SING N N 53 MGJ C19 H19A SING N N 54 MGJ C23 H23 SING N N 55 MGJ C25 H25 SING N N 56 MGJ O28 H27 SING N N 57 # # 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 MGJ SMILES ACDLabs 12.01 "O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)NC)Cc2ncnc2" MGJ SMILES_CANONICAL CACTVS 3.370 "CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O" MGJ SMILES CACTVS 3.370 "CNC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O" MGJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O" MGJ SMILES "OpenEye OEToolkits" 1.7.2 "CNC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(=O)O" MGJ InChI InChI 1.03 "InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1" MGJ InChIKey InChI 1.03 QEPAXTJXHXPFJN-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 MGJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide" MGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[[2-[[(2S)-3-(1H-imidazol-4-yl)-1-(methylamino)-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 MGJ "Create component" 2011-04-19 RCSB MGJ "Modify descriptor" 2011-06-04 RCSB MGJ "Initial release" 2013-08-28 RCSB MGJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MGJ _pdbx_chem_comp_synonyms.name "[{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##