data_M3A # _chem_comp.id M3A _chem_comp.name "5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-19 _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 319.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3A _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 6OAV _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 M3A C4 C1 C 0 1 Y N N 11.993 -5.993 -20.210 -3.313 0.989 -0.128 C4 M3A 1 M3A C5 C2 C 0 1 Y N N 9.721 -5.384 -19.237 -0.942 0.578 0.054 C5 M3A 2 M3A C6 C3 C 0 1 Y N N 7.769 -4.947 -18.607 0.136 -1.269 0.423 C6 M3A 3 M3A N1 N1 N 0 1 N N N 11.060 -5.268 -19.420 -2.004 1.464 -0.119 N1 M3A 4 M3A C7 C4 C 0 1 N N N 6.679 -7.060 -19.560 2.398 -0.420 0.213 C7 M3A 5 M3A C8 C5 C 0 1 Y N N 6.067 -9.226 -20.651 4.570 0.493 -0.120 C8 M3A 6 M3A N2 N2 N 0 1 Y N N 9.004 -4.443 -18.573 -1.058 -0.728 0.324 N2 M3A 7 M3A C9 C6 C 0 1 Y N N 5.353 -10.026 -19.751 5.103 -0.670 -0.661 C9 M3A 8 M3A C10 C7 C 0 1 Y N N 4.479 -11.003 -20.226 6.472 -0.822 -0.753 C10 M3A 9 M3A C11 C8 C 0 1 Y N N 4.299 -11.191 -21.583 7.313 0.182 -0.308 C11 M3A 10 M3A C12 C9 C 0 1 Y N N 5.003 -10.405 -22.476 6.785 1.341 0.231 C12 M3A 11 M3A N3 N3 N 0 1 N N N 6.677 -4.384 -18.088 0.409 -2.594 0.694 N3 M3A 12 M3A C13 C10 C 0 1 Y N N 5.877 -9.429 -22.017 5.416 1.502 0.321 C13 M3A 13 M3A C14 C11 C 0 1 Y N N 13.335 -5.658 -20.030 -3.585 -0.286 -0.613 C14 M3A 14 M3A C15 C12 C 0 1 Y N N 14.320 -6.302 -20.754 -4.878 -0.759 -0.624 C15 M3A 15 M3A N4 N4 N 0 1 Y N N 7.766 -6.159 -19.278 1.057 -0.287 0.203 N4 M3A 16 M3A N N5 N 0 1 N N N 15.821 -8.491 -23.045 -8.332 -0.833 -0.162 N M3A 17 M3A C C13 C 0 1 N N N 15.016 -7.950 -22.436 -7.264 -0.445 -0.154 C M3A 18 M3A O O1 O 0 1 N N N 5.538 -6.789 -19.177 2.900 -1.503 0.438 O M3A 19 M3A C1 C14 C 0 1 Y N N 13.985 -7.287 -21.676 -5.918 0.043 -0.145 C1 M3A 20 M3A C2 C15 C 0 1 Y N N 12.647 -7.626 -21.862 -5.641 1.324 0.342 C2 M3A 21 M3A C3 C16 C 0 1 Y N N 11.659 -6.983 -21.132 -4.345 1.789 0.354 C3 M3A 22 M3A N5 N6 N 0 1 N N N 6.983 -8.200 -20.261 3.183 0.650 -0.025 N5 M3A 23 M3A N6 N7 N 0 1 Y N N 9.053 -6.433 -19.686 0.328 0.891 -0.029 N6 M3A 24 M3A H1 H1 H 0 1 N N N 11.473 -4.524 -18.894 -1.831 2.412 -0.232 H1 M3A 25 M3A H2 H2 H 0 1 N N N 5.479 -9.886 -18.688 4.447 -1.455 -1.008 H2 M3A 26 M3A H3 H3 H 0 1 N N N 3.936 -11.620 -19.525 6.888 -1.726 -1.174 H3 M3A 27 M3A H4 H4 H 0 1 N N N 3.615 -11.945 -21.943 8.383 0.061 -0.381 H4 M3A 28 M3A H5 H5 H 0 1 N N N 4.872 -10.551 -23.538 7.444 2.125 0.574 H5 M3A 29 M3A H6 H6 H 0 1 N N N 6.921 -3.513 -17.661 -0.318 -3.221 0.831 H6 M3A 30 M3A H7 H7 H 0 1 N N N 6.008 -4.224 -18.814 1.329 -2.898 0.747 H7 M3A 31 M3A H8 H8 H 0 1 N N N 6.416 -8.819 -22.727 5.005 2.407 0.742 H8 M3A 32 M3A H9 H9 H 0 1 N N N 13.606 -4.890 -19.320 -2.781 -0.906 -0.983 H9 M3A 33 M3A H10 H10 H 0 1 N N N 15.356 -6.039 -20.603 -5.089 -1.749 -1.001 H10 M3A 34 M3A H11 H11 H 0 1 N N N 12.379 -8.391 -22.576 -6.442 1.947 0.712 H11 M3A 35 M3A H12 H12 H 0 1 N N N 10.623 -7.251 -21.279 -4.131 2.778 0.731 H12 M3A 36 M3A H13 H13 H 0 1 N N N 7.939 -8.325 -20.525 2.786 1.529 -0.130 H13 M3A 37 # # 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 M3A N C TRIP N N 1 M3A C12 C13 DOUB Y N 2 M3A C12 C11 SING Y N 3 M3A C C1 SING N N 4 M3A C13 C8 SING Y N 5 M3A C2 C1 DOUB Y N 6 M3A C2 C3 SING Y N 7 M3A C1 C15 SING Y N 8 M3A C11 C10 DOUB Y N 9 M3A C3 C4 DOUB Y N 10 M3A C15 C14 DOUB Y N 11 M3A C8 N5 SING N N 12 M3A C8 C9 DOUB Y N 13 M3A N5 C7 SING N N 14 M3A C10 C9 SING Y N 15 M3A C4 C14 SING Y N 16 M3A C4 N1 SING N N 17 M3A N6 N4 SING Y N 18 M3A N6 C5 DOUB Y N 19 M3A C7 N4 SING N N 20 M3A C7 O DOUB N N 21 M3A N1 C5 SING N N 22 M3A N4 C6 SING Y N 23 M3A C5 N2 SING Y N 24 M3A C6 N2 DOUB Y N 25 M3A C6 N3 SING N N 26 M3A N1 H1 SING N N 27 M3A C9 H2 SING N N 28 M3A C10 H3 SING N N 29 M3A C11 H4 SING N N 30 M3A C12 H5 SING N N 31 M3A N3 H6 SING N N 32 M3A N3 H7 SING N N 33 M3A C13 H8 SING N N 34 M3A C14 H9 SING N N 35 M3A C15 H10 SING N N 36 M3A C2 H11 SING N N 37 M3A C3 H12 SING N N 38 M3A N5 H13 SING N N 39 # # 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 M3A SMILES ACDLabs 12.01 "c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3" M3A InChI InChI 1.03 "InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)" M3A InChIKey InChI 1.03 CYMJSSGSRPDYFG-UHFFFAOYSA-N M3A SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3" M3A SMILES CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3" M3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N" M3A SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)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 M3A "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide" M3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-azanyl-3-[(4-cyanophenyl)amino]-~{N}-phenyl-1,2,4-triazole-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M3A "Create component" 2019-03-19 RCSB M3A "Initial release" 2020-03-25 RCSB ##