data_788 # _chem_comp.id 788 _chem_comp.name "N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-24 _chem_comp.pdbx_modified_date 2014-08-01 _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 393.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 788 _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 4D09 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 788 O23 O23 O 0 1 N N N 66.029 -60.207 26.021 1.430 -1.696 0.007 O23 788 1 788 C14 C14 C 0 1 N N N 66.300 -59.721 27.104 1.682 -0.507 0.019 C14 788 2 788 N15 N15 N 0 1 N N N 67.246 -58.810 27.251 2.964 -0.090 0.025 N15 788 3 788 C16 C16 C 0 1 N N N 68.108 -58.242 26.237 4.053 -1.069 0.018 C16 788 4 788 C17 C17 C 0 1 Y N N 67.500 -57.001 25.645 5.377 -0.348 0.027 C17 788 5 788 C22 C22 C 0 1 Y N N 68.110 -56.472 24.510 5.981 -0.030 1.229 C22 788 6 788 C21 C21 C 0 1 Y N N 67.592 -55.328 23.922 7.195 0.632 1.237 C21 788 7 788 C20 C20 C 0 1 Y N N 66.470 -54.717 24.477 7.805 0.973 0.045 C20 788 8 788 C19 C19 C 0 1 Y N N 65.857 -55.242 25.614 7.200 0.654 -1.157 C19 788 9 788 C18 C18 C 0 1 Y N N 66.371 -56.393 26.204 5.988 -0.011 -1.166 C18 788 10 788 C3 C3 C 0 1 Y N N 65.575 -60.140 28.346 0.584 0.481 0.021 C3 788 11 788 C2 C2 C 0 1 Y N N 66.061 -59.701 29.576 0.876 1.851 0.035 C2 788 12 788 C4 C4 C 0 1 Y N N 64.452 -60.959 28.256 -0.741 0.047 0.002 C4 788 13 788 C5 C5 C 0 1 Y N N 63.773 -61.359 29.401 -1.768 0.978 0.003 C5 788 14 788 N10 N10 N 0 1 Y N N 62.630 -62.185 29.430 -3.091 0.579 -0.014 N10 788 15 788 C11 C11 C 0 1 Y N N 61.882 -62.779 28.462 -3.730 -0.621 -0.034 C11 788 16 788 C25 C25 C 0 1 Y N N 62.147 -62.776 26.985 -3.092 -1.954 -0.044 C25 788 17 788 C30 C30 C 0 1 Y N N 63.340 -63.330 26.516 -3.419 -2.895 0.935 C30 788 18 788 C29 C29 C 0 1 Y N N 63.611 -63.406 25.152 -2.821 -4.138 0.920 C29 788 19 788 C28 C28 C 0 1 Y N N 62.654 -62.970 24.237 -1.898 -4.452 -0.062 C28 788 20 788 C27 C27 C 0 1 Y N N 61.444 -62.453 24.699 -1.569 -3.525 -1.035 C27 788 21 788 C26 C26 C 0 1 Y N N 61.184 -62.377 26.065 -2.165 -2.281 -1.035 C26 788 22 788 N12 N12 N 0 1 Y N N 60.889 -63.470 29.046 -5.028 -0.373 -0.043 N12 788 23 788 N13 N13 N 0 1 Y N N 60.995 -63.272 30.413 -5.234 0.898 -0.030 N13 788 24 788 C9 C9 C 0 1 Y N N 62.068 -62.492 30.614 -4.079 1.537 -0.012 C9 788 25 788 C8 C8 C 0 1 Y N N 62.634 -61.991 31.891 -3.719 2.903 0.008 C8 788 26 788 C24 C24 C 0 1 N N N 61.977 -62.348 33.196 -4.796 3.956 0.011 C24 788 27 788 N7 N7 N 0 1 Y N N 63.723 -61.207 31.881 -2.464 3.264 0.025 N7 788 28 788 C6 C6 C 0 1 Y N N 64.306 -60.869 30.711 -1.467 2.354 0.023 C6 788 29 788 C1 C1 C 0 1 Y N N 65.429 -60.059 30.751 -0.128 2.771 0.036 C1 788 30 788 H15 H15 H 0 1 N N N 67.384 -58.470 28.181 3.165 0.859 0.035 H15 788 31 788 H161 H161 H 0 0 N N N 69.077 -57.986 26.691 3.978 -1.703 0.901 H161 788 32 788 H162 H162 H 0 0 N N N 68.261 -58.983 25.439 3.981 -1.685 -0.878 H162 788 33 788 H22 H22 H 0 1 N N N 68.982 -56.951 24.090 5.505 -0.297 2.161 H22 788 34 788 H18 H18 H 0 1 N N N 65.904 -56.812 27.083 5.518 -0.264 -2.104 H18 788 35 788 H21 H21 H 0 1 N N N 68.056 -54.913 23.039 7.668 0.881 2.176 H21 788 36 788 H20 H20 H 0 1 N N N 66.069 -53.824 24.020 8.753 1.490 0.052 H20 788 37 788 H19 H19 H 0 1 N N N 64.988 -54.758 26.035 7.676 0.921 -2.089 H19 788 38 788 H2 H2 H 0 1 N N N 66.940 -59.075 29.611 1.904 2.180 0.045 H2 788 39 788 H4 H4 H 0 1 N N N 64.105 -61.286 27.287 -0.966 -1.009 -0.013 H4 788 40 788 H1 H1 H 0 1 N N N 65.810 -59.708 31.699 0.107 3.825 0.047 H1 788 41 788 H30 H30 H 0 1 N N N 64.065 -63.706 27.223 -4.139 -2.650 1.702 H30 788 42 788 H26 H26 H 0 1 N N N 60.230 -62.007 26.411 -1.911 -1.559 -1.797 H26 788 43 788 H29 H29 H 0 1 N N N 64.555 -63.800 24.806 -3.072 -4.866 1.676 H29 788 44 788 H28 H28 H 0 1 N N N 62.848 -63.032 23.176 -1.431 -5.427 -0.069 H28 788 45 788 H27 H27 H 0 1 N N N 60.703 -62.109 23.992 -0.848 -3.777 -1.798 H27 788 46 788 H241 H241 H 0 0 N N N 62.527 -61.878 34.025 -5.066 4.198 1.039 H241 788 47 788 H242 H242 H 0 0 N N N 60.938 -61.987 33.194 -4.429 4.853 -0.489 H242 788 48 788 H243 H243 H 0 0 N N N 61.985 -63.441 33.324 -5.674 3.580 -0.516 H243 788 49 # 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 788 O23 C14 DOUB N N 1 788 C14 N15 SING N N 2 788 C14 C3 SING N N 3 788 N15 C16 SING N N 4 788 C16 C17 SING N N 5 788 C17 C22 SING Y N 6 788 C17 C18 DOUB Y N 7 788 C22 C21 DOUB Y N 8 788 C21 C20 SING Y N 9 788 C20 C19 DOUB Y N 10 788 C19 C18 SING Y N 11 788 C3 C2 SING Y N 12 788 C3 C4 DOUB Y N 13 788 C2 C1 DOUB Y N 14 788 C4 C5 SING Y N 15 788 C5 N10 SING Y N 16 788 C5 C6 DOUB Y N 17 788 N10 C11 SING Y N 18 788 N10 C9 SING Y N 19 788 C11 C25 SING N N 20 788 C11 N12 DOUB Y N 21 788 C25 C30 SING Y N 22 788 C25 C26 DOUB Y N 23 788 C30 C29 DOUB Y N 24 788 C29 C28 SING Y N 25 788 C28 C27 DOUB Y N 26 788 C27 C26 SING Y N 27 788 N12 N13 SING Y N 28 788 N13 C9 DOUB Y N 29 788 C9 C8 SING Y N 30 788 C8 C24 SING N N 31 788 C8 N7 DOUB Y N 32 788 N7 C6 SING Y N 33 788 C6 C1 SING Y N 34 788 N15 H15 SING N N 35 788 C16 H161 SING N N 36 788 C16 H162 SING N N 37 788 C22 H22 SING N N 38 788 C18 H18 SING N N 39 788 C21 H21 SING N N 40 788 C20 H20 SING N N 41 788 C19 H19 SING N N 42 788 C2 H2 SING N N 43 788 C4 H4 SING N N 44 788 C1 H1 SING N N 45 788 C30 H30 SING N N 46 788 C26 H26 SING N N 47 788 C29 H29 SING N N 48 788 C28 H28 SING N N 49 788 C27 H27 SING N N 50 788 C24 H241 SING N N 51 788 C24 H242 SING N N 52 788 C24 H243 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 788 SMILES ACDLabs 12.01 "O=C(NCc1ccccc1)c4ccc3nc(c5nnc(c2ccccc2)n5c3c4)C" 788 InChI InChI 1.03 "InChI=1S/C24H19N5O/c1-16-22-27-28-23(18-10-6-3-7-11-18)29(22)21-14-19(12-13-20(21)26-16)24(30)25-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,30)" 788 InChIKey InChI 1.03 HIUJNBXYERGONS-UHFFFAOYSA-N 788 SMILES_CANONICAL CACTVS 3.385 "Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C(=O)NCc5ccccc5" 788 SMILES CACTVS 3.385 "Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C(=O)NCc5ccccc5" 788 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCc4ccccc4)c5ccccc5" 788 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCc4ccccc4)c5ccccc5" # 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 788 "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" 788 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methyl-1-phenyl-N-(phenylmethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-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 788 "Create component" 2014-04-24 EBI 788 "Initial release" 2014-08-06 RCSB #