data_3UO # _chem_comp.id 3UO _chem_comp.name "2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-05 _chem_comp.pdbx_modified_date 2016-01-29 _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 312.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3UO _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 4RPR _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 3UO C1 C1 C 0 1 Y N N -21.621 -17.395 7.133 -0.193 -0.163 0.093 C1 3UO 1 3UO C2 C2 C 0 1 Y N N -20.364 -17.748 7.606 -1.354 0.570 -0.160 C2 3UO 2 3UO C3 C3 C 0 1 Y N N -19.595 -18.628 6.836 -2.588 -0.049 -0.003 C3 3UO 3 3UO N4 N4 N 0 1 Y N N -20.021 -19.148 5.675 -2.666 -1.313 0.380 N4 3UO 4 3UO C5 C5 C 0 1 Y N N -21.235 -18.783 5.243 -1.591 -2.036 0.627 C5 3UO 5 3UO C6 C6 C 0 1 Y N N -22.061 -17.921 5.925 -0.327 -1.499 0.489 C6 3UO 6 3UO C7 C7 C 0 1 N N N -22.494 -16.448 7.887 1.145 0.454 -0.061 C7 3UO 7 3UO N8 N8 N 0 1 N N N -18.289 -19.021 7.163 -3.756 0.670 -0.251 N8 3UO 8 3UO N9 N9 N 0 1 N N N -22.068 -16.112 9.124 2.254 -0.271 0.187 N9 3UO 9 3UO O10 O10 O 0 1 N N N -23.526 -16.011 7.388 1.243 1.613 -0.411 O10 3UO 10 3UO C11 C11 C 0 1 N N N -17.528 -18.624 8.203 -4.952 0.050 -0.200 C11 3UO 11 3UO C12 C12 C 0 1 N N N -16.097 -19.121 8.161 -6.205 0.798 -0.579 C12 3UO 12 3UO O13 O13 O 0 1 N N N -17.931 -17.894 9.106 -5.020 -1.109 0.150 O13 3UO 13 3UO C14 C14 C 0 1 N N N -15.020 -18.188 8.656 -7.531 0.040 -0.500 C14 3UO 14 3UO C15 C15 C 0 1 N N N -15.400 -19.364 9.477 -7.203 1.115 0.537 C15 3UO 15 3UO C16 C16 C 0 1 Y N N -22.677 -15.168 9.982 3.513 0.342 0.156 C16 3UO 16 3UO C17 C17 C 0 1 Y N N -23.977 -14.662 9.930 3.638 1.704 0.382 C17 3UO 17 3UO N18 N18 N 0 1 Y N N -24.482 -13.733 10.745 4.822 2.285 0.353 N18 3UO 18 3UO C19 C19 C 0 1 Y N N -23.664 -13.257 11.681 5.927 1.606 0.111 C19 3UO 19 3UO C20 C20 C 0 1 Y N N -22.360 -13.684 11.848 5.888 0.246 -0.124 C20 3UO 20 3UO C21 C21 C 0 1 Y N N -21.879 -14.666 10.995 4.663 -0.411 -0.098 C21 3UO 21 3UO O22 O22 O 0 1 N N N -20.683 -15.314 11.150 4.586 -1.749 -0.320 O22 3UO 22 3UO C23 C23 C 0 1 N N N -20.044 -15.234 12.430 5.812 -2.437 -0.571 C23 3UO 23 3UO H1 H1 H 0 1 N N N -19.991 -17.355 8.540 -1.293 1.602 -0.472 H1 3UO 24 3UO H2 H2 H 0 1 N N N -21.585 -19.189 4.305 -1.701 -3.064 0.937 H2 3UO 25 3UO H3 H3 H 0 1 N N N -23.031 -17.658 5.530 0.547 -2.099 0.693 H3 3UO 26 3UO H4 H4 H 0 1 N N N -17.867 -19.683 6.543 -3.709 1.616 -0.460 H4 3UO 27 3UO H5 H5 H 0 1 N N N -21.248 -16.573 9.463 2.180 -1.217 0.388 H5 3UO 28 3UO H6 H6 H 0 1 N N N -15.831 -19.788 7.328 -6.091 1.532 -1.377 H6 3UO 29 3UO H7 H7 H 0 1 N N N -14.042 -18.163 8.153 -8.290 0.275 -1.246 H7 3UO 30 3UO H8 H8 H 0 1 N N N -15.284 -17.175 8.993 -7.498 -1.000 -0.175 H8 3UO 31 3UO H9 H9 H 0 1 N N N -15.946 -19.220 10.421 -6.953 0.783 1.544 H9 3UO 32 3UO H10 H10 H 0 1 N N N -14.703 -20.209 9.581 -7.746 2.058 0.473 H10 3UO 33 3UO H11 H11 H 0 1 N N N -24.630 -15.056 9.165 2.757 2.295 0.583 H11 3UO 34 3UO H12 H12 H 0 1 N N N -24.040 -12.495 12.347 6.876 2.122 0.097 H12 3UO 35 3UO H13 H13 H 0 1 N N N -21.733 -13.265 12.621 6.798 -0.301 -0.320 H13 3UO 36 3UO H14 H14 H 0 1 N N N -19.100 -15.798 12.405 6.287 -2.021 -1.459 H14 3UO 37 3UO H15 H15 H 0 1 N N N -19.836 -14.181 12.670 6.477 -2.320 0.285 H15 3UO 38 3UO H16 H16 H 0 1 N N N -20.706 -15.661 13.198 5.609 -3.496 -0.731 H16 3UO 39 # 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 3UO C5 N4 DOUB Y N 1 3UO C5 C6 SING Y N 2 3UO N4 C3 SING Y N 3 3UO C6 C1 DOUB Y N 4 3UO C3 N8 SING N N 5 3UO C3 C2 DOUB Y N 6 3UO C1 C2 SING Y N 7 3UO C1 C7 SING N N 8 3UO N8 C11 SING N N 9 3UO O10 C7 DOUB N N 10 3UO C7 N9 SING N N 11 3UO C12 C11 SING N N 12 3UO C12 C14 SING N N 13 3UO C12 C15 SING N N 14 3UO C11 O13 DOUB N N 15 3UO C14 C15 SING N N 16 3UO N9 C16 SING N N 17 3UO C17 C16 DOUB Y N 18 3UO C17 N18 SING Y N 19 3UO C16 C21 SING Y N 20 3UO N18 C19 DOUB Y N 21 3UO C21 O22 SING N N 22 3UO C21 C20 DOUB Y N 23 3UO O22 C23 SING N N 24 3UO C19 C20 SING Y N 25 3UO C2 H1 SING N N 26 3UO C5 H2 SING N N 27 3UO C6 H3 SING N N 28 3UO N8 H4 SING N N 29 3UO N9 H5 SING N N 30 3UO C12 H6 SING N N 31 3UO C14 H7 SING N N 32 3UO C14 H8 SING N N 33 3UO C15 H9 SING N N 34 3UO C15 H10 SING N N 35 3UO C17 H11 SING N N 36 3UO C19 H12 SING N N 37 3UO C20 H13 SING N N 38 3UO C23 H14 SING N N 39 3UO C23 H15 SING N N 40 3UO C23 H16 SING N N 41 # 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 3UO SMILES ACDLabs 12.01 "O=C(Nc1nccc(c1)C(=O)Nc2c(OC)ccnc2)C3CC3" 3UO InChI InChI 1.03 "InChI=1S/C16H16N4O3/c1-23-13-5-6-17-9-12(13)19-16(22)11-4-7-18-14(8-11)20-15(21)10-2-3-10/h4-10H,2-3H2,1H3,(H,19,22)(H,18,20,21)" 3UO InChIKey InChI 1.03 NZMAVPMPPORZNT-UHFFFAOYSA-N 3UO SMILES_CANONICAL CACTVS 3.385 "COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2" 3UO SMILES CACTVS 3.385 "COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2" 3UO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3" 3UO SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3" # 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 3UO "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide" 3UO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(cyclopropylcarbonylamino)-N-(4-methoxypyridin-3-yl)pyridine-4-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 3UO "Create component" 2014-11-05 RCSB 3UO "Initial release" 2016-02-03 RCSB #