data_M4P # _chem_comp.id M4P _chem_comp.name "[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-22 _chem_comp.pdbx_modified_date 2020-03-20 _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 393.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4P _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 6OBL _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 M4P O3 O1 O 0 1 N N N 1.905 -8.640 136.798 -9.626 -1.543 -0.398 O3 M4P 1 M4P C4 C1 C 0 1 Y N N 12.679 -15.279 134.135 5.306 0.903 -0.190 C4 M4P 2 M4P C5 C2 C 0 1 Y N N 10.378 -15.814 133.261 2.918 0.593 -0.039 C5 M4P 3 M4P C6 C3 C 0 1 Y N N 8.408 -16.262 132.671 1.760 -1.190 0.398 C6 M4P 4 M4P N1 N1 N 0 1 N N N 11.717 -15.985 133.394 4.017 1.429 -0.230 N1 M4P 5 M4P C7 C4 C 0 1 N N N 7.405 -14.128 133.555 -0.462 -0.264 0.109 C7 M4P 6 M4P C8 C5 C 0 1 Y N N 6.900 -12.002 134.583 -2.597 0.767 -0.108 C8 M4P 7 M4P N2 N2 N 0 1 Y N N 9.638 -16.777 132.626 2.977 -0.701 0.300 N2 M4P 8 M4P C9 C6 C 0 1 Y N N 6.605 -11.913 135.934 -3.314 1.880 0.310 C9 M4P 9 M4P C10 C7 C 0 1 Y N N 5.720 -10.958 136.383 -4.692 1.825 0.384 C10 M4P 10 M4P C11 C8 C 0 1 Y N N 5.111 -10.092 135.480 -5.359 0.658 0.043 C11 M4P 11 M4P C12 C9 C 0 1 N N N 3.419 -8.322 135.050 -7.338 -0.629 -0.250 C12 M4P 12 M4P N3 N3 N 0 1 N N N 7.281 -16.795 132.198 1.430 -2.489 0.726 N3 M4P 13 M4P C13 C10 C 0 1 N N N 2.401 -7.728 135.989 -8.832 -0.500 -0.106 C13 M4P 14 M4P C14 C11 C 0 1 Y N N 5.380 -10.187 134.125 -4.643 -0.454 -0.374 C14 M4P 15 M4P C15 C12 C 0 1 Y N N 6.278 -11.143 133.677 -3.265 -0.401 -0.449 C15 M4P 16 M4P N4 N4 N 0 1 Y N N 8.452 -15.030 133.285 0.883 -0.184 0.119 N4 M4P 17 M4P N N5 N 0 1 N N N 16.441 -12.686 136.948 10.247 -1.114 -0.027 N M4P 18 M4P C C13 C 0 1 N N N 15.649 -13.244 136.337 9.196 -0.685 -0.060 C M4P 19 M4P O O2 O 0 1 N N N 6.250 -14.389 133.219 -1.010 -1.317 0.369 O M4P 20 M4P C1 C14 C 0 1 Y N N 14.640 -13.940 135.582 7.870 -0.145 -0.101 C1 M4P 21 M4P C16 C15 C 0 1 Y N N 14.021 -15.569 133.916 6.378 1.720 0.155 C16 M4P 22 M4P C17 C16 C 0 1 Y N N 15.000 -14.904 134.638 7.653 1.203 0.201 C17 M4P 23 M4P C2 C17 C 0 1 Y N N 13.301 -13.656 135.806 6.791 -0.962 -0.452 C2 M4P 24 M4P C3 C18 C 0 1 Y N N 12.329 -14.322 135.087 5.518 -0.439 -0.491 C3 M4P 25 M4P N5 N6 N 0 1 N N N 7.801 -13.006 134.207 -1.199 0.824 -0.189 N5 M4P 26 M4P N6 N7 N 0 1 Y N N 9.736 -14.734 133.679 1.662 0.951 -0.157 N6 M4P 27 M4P O1 O3 O 0 1 N N N 4.223 -9.145 135.892 -6.716 0.605 0.116 O1 M4P 28 M4P O2 O4 O 0 1 N N N 2.093 -6.546 136.035 -9.316 0.540 0.271 O2 M4P 29 M4P H1 H1 H 0 1 N N N 1.291 -8.232 137.398 -10.578 -1.412 -0.290 H1 M4P 30 M4P H2 H2 H 0 1 N N N 12.086 -16.752 132.870 3.884 2.376 -0.390 H2 M4P 31 M4P H3 H3 H 0 1 N N N 7.069 -12.592 136.634 -2.795 2.789 0.576 H3 M4P 32 M4P H4 H4 H 0 1 N N N 5.498 -10.881 137.437 -5.250 2.691 0.709 H4 M4P 33 M4P H5 H5 H 0 1 N N N 4.025 -7.533 134.580 -6.977 -1.425 0.401 H5 M4P 34 M4P H6 H6 H 0 1 N N N 2.928 -8.922 134.269 -7.091 -0.866 -1.285 H6 M4P 35 M4P H7 H7 H 0 1 N N N 7.481 -17.681 131.780 0.499 -2.756 0.774 H7 M4P 36 M4P H8 H8 H 0 1 N N N 6.631 -16.919 132.948 2.130 -3.136 0.909 H8 M4P 37 M4P H9 H9 H 0 1 N N N 4.895 -9.523 133.425 -5.163 -1.363 -0.640 H9 M4P 38 M4P H10 H10 H 0 1 N N N 6.497 -11.223 132.622 -2.708 -1.267 -0.774 H10 M4P 39 M4P H11 H11 H 0 1 N N N 14.301 -16.312 133.184 6.210 2.762 0.387 H11 M4P 40 M4P H12 H12 H 0 1 N N N 16.042 -15.132 134.470 8.485 1.838 0.469 H12 M4P 41 M4P H13 H13 H 0 1 N N N 13.020 -12.916 136.541 6.956 -2.001 -0.693 H13 M4P 42 M4P H14 H14 H 0 1 N N N 11.287 -14.100 135.264 4.683 -1.071 -0.755 H14 M4P 43 M4P H15 H15 H 0 1 N N N 8.770 -12.892 134.427 -0.762 1.647 -0.460 H15 M4P 44 # # 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 M4P N3 C6 SING N N 1 M4P N2 C6 DOUB Y N 2 M4P N2 C5 SING Y N 3 M4P C6 N4 SING Y N 4 M4P O C7 DOUB N N 5 M4P C5 N1 SING N N 6 M4P C5 N6 DOUB Y N 7 M4P N4 C7 SING N N 8 M4P N4 N6 SING Y N 9 M4P N1 C4 SING N N 10 M4P C7 N5 SING N N 11 M4P C15 C14 DOUB Y N 12 M4P C15 C8 SING Y N 13 M4P C16 C4 DOUB Y N 14 M4P C16 C17 SING Y N 15 M4P C14 C11 SING Y N 16 M4P C4 C3 SING Y N 17 M4P N5 C8 SING N N 18 M4P C8 C9 DOUB Y N 19 M4P C17 C1 DOUB Y N 20 M4P C12 O1 SING N N 21 M4P C12 C13 SING N N 22 M4P C3 C2 DOUB Y N 23 M4P C11 O1 SING N N 24 M4P C11 C10 DOUB Y N 25 M4P C1 C2 SING Y N 26 M4P C1 C SING N N 27 M4P C9 C10 SING Y N 28 M4P C13 O2 DOUB N N 29 M4P C13 O3 SING N N 30 M4P C N TRIP N N 31 M4P O3 H1 SING N N 32 M4P N1 H2 SING N N 33 M4P C9 H3 SING N N 34 M4P C10 H4 SING N N 35 M4P C12 H5 SING N N 36 M4P C12 H6 SING N N 37 M4P N3 H7 SING N N 38 M4P N3 H8 SING N N 39 M4P C14 H9 SING N N 40 M4P C15 H10 SING N N 41 M4P C16 H11 SING N N 42 M4P C17 H12 SING N N 43 M4P C2 H13 SING N N 44 M4P C3 H14 SING N N 45 M4P N5 H15 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 M4P SMILES ACDLabs 12.01 "OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O" M4P InChI InChI 1.03 "InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)" M4P InChIKey InChI 1.03 TWAPQXNNCFSTFQ-UHFFFAOYSA-N M4P SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3" M4P SMILES CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3" M4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N" M4P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)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 M4P "SYSTEMATIC NAME" ACDLabs 12.01 "[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid" M4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[[5-azanyl-3-[(4-cyanophenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenoxy]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 M4P "Create component" 2019-03-22 RCSB M4P "Initial release" 2020-03-25 RCSB ##