data_MGW # _chem_comp.id MGW _chem_comp.name "methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "( (S)-2-[2-(Carboxymethyl-phenethyl-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 2020-06-17 _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 388.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MGW _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 3RBR _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 MGW C10 C10 C 0 1 Y N N 111.469 -61.341 10.915 -4.493 3.515 0.008 C10 MGW 1 MGW N12 N12 N 0 1 N N N 115.170 -57.470 11.249 -2.153 -0.515 -0.628 N12 MGW 2 MGW C13 C13 C 0 1 N N N 114.356 -56.566 10.683 -1.017 -0.595 0.093 C13 MGW 3 MGW C15 C15 C 0 1 N N N 114.314 -55.224 11.414 0.312 -0.320 -0.561 C15 MGW 4 MGW C17 C17 C 0 1 N N N 112.772 -53.361 11.741 2.705 -0.447 -0.216 C17 MGW 5 MGW C20 C20 C 0 1 Y N N 110.237 -51.597 11.981 5.732 -1.715 -0.430 C20 MGW 6 MGW C21 C21 C 0 1 Y N N 109.065 -50.806 12.032 6.974 -1.590 -1.023 C21 MGW 7 MGW C22 C22 C 0 1 Y N N 109.117 -49.454 11.642 7.633 -0.375 -0.998 C22 MGW 8 MGW C24 C24 C 0 1 Y N N 111.495 -49.682 11.156 5.802 0.593 0.205 C24 MGW 9 MGW C26 C26 C 0 1 N N N 113.764 -53.208 8.372 1.508 1.917 0.857 C26 MGW 10 MGW O04 O04 O 0 1 N N N 117.278 -59.934 9.690 -2.908 -3.021 -0.491 O04 MGW 11 MGW C03 C03 C 0 1 N N N 116.911 -58.947 10.318 -3.714 -2.264 -0.003 C03 MGW 12 MGW O02 O02 O 0 1 N N N 117.910 -57.890 10.559 -4.848 -2.745 0.531 O02 MGW 13 MGW C01 C01 C 0 1 N N N 118.344 -56.952 9.564 -5.040 -4.183 0.485 C01 MGW 14 MGW C05 C05 C 0 1 N N S 115.486 -58.857 10.855 -3.445 -0.782 0.008 C05 MGW 15 MGW C06 C06 C 0 1 N N N 114.406 -59.364 9.883 -4.552 -0.057 -0.762 C06 MGW 16 MGW C07 C07 C 0 1 Y N N 113.198 -60.014 10.556 -4.351 1.432 -0.647 C07 MGW 17 MGW C08 C08 C 0 1 Y N N 112.653 -59.695 11.796 -3.559 2.197 -1.423 C08 MGW 18 MGW N09 N09 N 0 1 Y N N 111.604 -60.525 11.980 -3.661 3.464 -0.996 N09 MGW 19 MGW N11 N11 N 0 1 Y N N 112.434 -61.024 10.030 -4.946 2.268 0.258 N11 MGW 20 MGW O14 O14 O 0 1 N N N 113.696 -56.810 9.682 -1.066 -0.888 1.269 O14 MGW 21 MGW N16 N16 N 0 1 N N N 113.474 -54.222 10.732 1.386 -0.472 0.430 N16 MGW 22 MGW C25 C25 C 0 1 N N N 114.351 -53.518 9.756 1.290 0.559 1.472 C25 MGW 23 MGW O27 O27 O 0 1 N N N 112.571 -52.852 8.209 1.584 3.005 1.640 O27 MGW 24 MGW O28 O28 O 0 1 N N N 114.536 -53.296 7.399 1.614 2.027 -0.342 O28 MGW 25 MGW C18 C18 C 0 1 N N N 112.781 -51.842 11.480 3.787 -0.757 0.821 C18 MGW 26 MGW C19 C19 C 0 1 Y N N 111.468 -51.047 11.546 5.146 -0.624 0.184 C19 MGW 27 MGW C23 C23 C 0 1 Y N N 110.334 -48.891 11.199 7.050 0.715 -0.378 C23 MGW 28 MGW H10 H10 H 0 1 N N N 110.721 -62.111 10.793 -4.769 4.407 0.552 H10 MGW 29 MGW HN12 HN12 H 0 0 N N N 115.640 -57.152 12.073 -2.115 -0.281 -1.569 HN12 MGW 30 MGW H115 H115 H 0 0 N N N 113.903 -55.392 12.421 0.468 -1.026 -1.377 H115 MGW 31 MGW H215 H215 H 0 0 N N N 115.340 -54.831 11.475 0.321 0.696 -0.954 H215 MGW 32 MGW H117 H117 H 0 0 N N N 111.719 -53.680 11.763 2.736 -1.194 -1.008 H117 MGW 33 MGW H217 H217 H 0 0 N N N 113.267 -53.527 12.709 2.883 0.541 -0.641 H217 MGW 34 MGW H20 H20 H 0 1 N N N 110.193 -52.634 12.278 5.217 -2.664 -0.449 H20 MGW 35 MGW H21 H21 H 0 1 N N N 108.134 -51.238 12.369 7.430 -2.441 -1.507 H21 MGW 36 MGW H22 H22 H 0 1 N N N 108.225 -48.847 11.682 8.603 -0.277 -1.461 H22 MGW 37 MGW H24 H24 H 0 1 N N N 112.424 -49.244 10.821 5.347 1.444 0.689 H24 MGW 38 MGW H101 H101 H 0 0 N N N 119.091 -56.273 10.001 -5.040 -4.517 -0.552 H101 MGW 39 MGW H201 H201 H 0 0 N N N 118.792 -57.495 8.719 -4.231 -4.675 1.025 H201 MGW 40 MGW H301 H301 H 0 0 N N N 117.482 -56.369 9.209 -5.993 -4.438 0.949 H301 MGW 41 MGW H05 H05 H 0 1 N N N 115.464 -59.527 11.727 -3.424 -0.424 1.037 H05 MGW 42 MGW H106 H106 H 0 0 N N N 114.870 -60.115 9.227 -4.515 -0.350 -1.811 H106 MGW 43 MGW H206 H206 H 0 0 N N N 114.044 -58.502 9.303 -5.522 -0.326 -0.343 H206 MGW 44 MGW H08 H08 H 0 1 N N N 113.001 -58.933 12.478 -2.948 1.850 -2.243 H08 MGW 45 MGW HN11 HN11 H 0 0 N N N 112.571 -61.454 9.138 -5.574 2.012 0.952 HN11 MGW 46 MGW H125 H125 H 0 0 N N N 115.229 -54.160 9.594 2.050 0.379 2.232 H125 MGW 47 MGW H225 H225 H 0 0 N N N 114.625 -52.554 10.210 0.302 0.522 1.930 H225 MGW 48 MGW H118 H118 H 0 0 N N N 113.168 -51.709 10.459 3.704 -0.057 1.653 H118 MGW 49 MGW H218 H218 H 0 0 N N N 113.442 -51.404 12.242 3.656 -1.775 1.189 H218 MGW 50 MGW H23 H23 H 0 1 N N N 110.372 -47.856 10.894 7.562 1.665 -0.363 H23 MGW 51 MGW H25 H25 H 0 1 N N N 112.413 -52.686 7.287 1.724 3.854 1.199 H25 MGW 52 # # 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 MGW C10 N09 DOUB Y N 1 MGW C10 H10 SING N N 2 MGW N12 HN12 SING N N 3 MGW C13 N12 SING N N 4 MGW C13 C15 SING N N 5 MGW C15 H115 SING N N 6 MGW C15 H215 SING N N 7 MGW C17 H117 SING N N 8 MGW C17 H217 SING N N 9 MGW C20 C21 SING Y N 10 MGW C20 H20 SING N N 11 MGW C21 H21 SING N N 12 MGW C22 C21 DOUB Y N 13 MGW C22 H22 SING N N 14 MGW C24 C23 DOUB Y N 15 MGW C24 C19 SING Y N 16 MGW C24 H24 SING N N 17 MGW C26 C25 SING N N 18 MGW O04 C03 DOUB N N 19 MGW C03 O02 SING N N 20 MGW C03 C05 SING N N 21 MGW C01 O02 SING N N 22 MGW C01 H101 SING N N 23 MGW C01 H201 SING N N 24 MGW C01 H301 SING N N 25 MGW C05 N12 SING N N 26 MGW C05 H05 SING N N 27 MGW C06 C07 SING N N 28 MGW C06 C05 SING N N 29 MGW C06 H106 SING N N 30 MGW C06 H206 SING N N 31 MGW C07 C08 DOUB Y N 32 MGW C08 N09 SING Y N 33 MGW C08 H08 SING N N 34 MGW N11 C07 SING Y N 35 MGW N11 C10 SING Y N 36 MGW N11 HN11 SING N N 37 MGW O14 C13 DOUB N N 38 MGW N16 C15 SING N N 39 MGW N16 C17 SING N N 40 MGW C25 N16 SING N N 41 MGW C25 H125 SING N N 42 MGW C25 H225 SING N N 43 MGW O27 C26 SING N N 44 MGW O27 H25 SING N N 45 MGW O28 C26 DOUB N N 46 MGW C18 C19 SING N N 47 MGW C18 C17 SING N N 48 MGW C18 H118 SING N N 49 MGW C18 H218 SING N N 50 MGW C19 C20 DOUB Y N 51 MGW C23 C22 SING Y N 52 MGW C23 H23 SING N N 53 # # 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 MGW SMILES ACDLabs 12.01 "O=C(O)CN(CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2" MGW SMILES_CANONICAL CACTVS 3.370 "COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O" MGW SMILES CACTVS 3.370 "COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O" MGW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc2)CC(=O)O" MGW SMILES "OpenEye OEToolkits" 1.7.2 "COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCc2ccccc2)CC(=O)O" MGW InChI InChI 1.03 "InChI=1S/C19H24N4O5/c1-28-19(27)16(9-15-10-20-13-21-15)22-17(24)11-23(12-18(25)26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,20,21)(H,22,24)(H,25,26)/t16-/m0/s1" MGW InChIKey InChI 1.03 GGPUXIJTYUPCEL-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 MGW "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate" MGW "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]-phenethyl-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 MGW "Create component" 2011-04-19 RCSB MGW "Modify descriptor" 2011-06-04 RCSB MGW "Initial release" 2013-08-28 RCSB MGW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MGW _pdbx_chem_comp_synonyms.name "( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino]-3-(1H-imidazol-4-yl)-propionic acid methyl ester" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##