data_DL1 # _chem_comp.id DL1 _chem_comp.name "N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-30 _chem_comp.pdbx_modified_date 2017-12-01 _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 379.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DL1 _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 6BFN _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 DL1 CAM C1 C 0 1 N N N -21.426 19.560 6.317 -5.576 0.740 -0.813 CAM DL1 1 DL1 CAK C2 C 0 1 N N N -21.571 20.740 5.365 -7.085 0.914 -0.617 CAK DL1 2 DL1 OAS O1 O 0 1 N N N -20.309 21.039 4.741 -7.648 -0.321 -0.164 OAS DL1 3 DL1 CAL C3 C 0 1 N N N -19.955 19.956 3.864 -7.084 -0.794 1.062 CAL DL1 4 DL1 CAN C4 C 0 1 N N N -19.642 18.708 4.679 -5.575 -0.986 0.883 CAN DL1 5 DL1 NBB N1 N 0 1 N N N -20.690 18.438 5.691 -4.973 0.283 0.448 NBB DL1 6 DL1 CAV C5 C 0 1 Y N N -20.915 17.183 6.102 -3.585 0.163 0.325 CAV DL1 7 DL1 CAJ C6 C 0 1 Y N N -19.903 16.237 5.981 -2.826 1.257 -0.071 CAJ DL1 8 DL1 CBA C7 C 0 1 Y N N -20.137 14.938 6.419 -1.452 1.137 -0.191 CBA DL1 9 DL1 OAT O2 O 0 1 N N N -19.204 13.938 6.340 -0.707 2.207 -0.579 OAT DL1 10 DL1 CAA C8 C 0 1 N N N -17.942 14.409 5.852 -1.408 3.423 -0.845 CAA DL1 11 DL1 CAH C9 C 0 1 Y N N -22.145 16.830 6.657 -2.965 -1.048 0.606 CAH DL1 12 DL1 CAI C10 C 0 1 Y N N -22.370 15.527 7.092 -1.594 -1.169 0.487 CAI DL1 13 DL1 CAY C11 C 0 1 Y N N -21.364 14.575 6.960 -0.833 -0.080 0.086 CAY DL1 14 DL1 NAQ N2 N 0 1 N N N -21.416 13.296 7.355 0.558 -0.204 -0.036 NAQ DL1 15 DL1 CAU C12 C 0 1 N N N -22.517 12.655 7.801 1.110 -1.413 -0.262 CAU DL1 16 DL1 OAB O3 O 0 1 N N N -23.661 13.104 7.891 0.399 -2.378 -0.460 OAB DL1 17 DL1 CAW C13 C 0 1 Y N N -22.230 11.360 8.212 2.584 -1.564 -0.268 CAW DL1 18 DL1 NAP N3 N 0 1 Y N N -21.015 10.848 7.932 3.353 -0.507 -0.046 NAP DL1 19 DL1 CAE C14 C 0 1 Y N N -23.165 10.622 8.933 3.147 -2.818 -0.502 CAE DL1 20 DL1 CAC C15 C 0 1 Y N N -22.815 9.341 9.341 4.528 -2.951 -0.507 CAC DL1 21 DL1 CAF C16 C 0 1 Y N N -21.557 8.835 9.028 5.302 -1.828 -0.277 CAF DL1 22 DL1 CAX C17 C 0 1 Y N N -20.654 9.613 8.309 4.675 -0.601 -0.043 CAX DL1 23 DL1 CAZ C18 C 0 1 Y N N -19.430 9.155 8.007 5.494 0.604 0.209 CAZ DL1 24 DL1 NAR N4 N 0 1 Y N N -18.946 7.958 8.330 6.856 0.663 0.242 NAR DL1 25 DL1 NAO N5 N 0 1 Y N N -17.761 7.885 7.895 7.218 1.989 0.511 NAO DL1 26 DL1 CAD C19 C 0 1 Y N N -17.438 9.031 7.285 6.127 2.701 0.635 CAD DL1 27 DL1 CAG C20 C 0 1 Y N N -18.495 9.841 7.356 5.026 1.866 0.446 CAG DL1 28 DL1 H1 H1 H 0 1 N N N -20.879 19.890 7.212 -5.393 0.001 -1.592 H1 DL1 29 DL1 H2 H2 H 0 1 N N N -22.428 19.211 6.607 -5.135 1.693 -1.104 H2 DL1 30 DL1 H3 H3 H 0 1 N N N -21.914 21.620 5.928 -7.269 1.691 0.124 H3 DL1 31 DL1 H4 H4 H 0 1 N N N -22.309 20.491 4.589 -7.544 1.198 -1.564 H4 DL1 32 DL1 H5 H5 H 0 1 N N N -19.070 20.238 3.275 -7.267 -0.067 1.852 H5 DL1 33 DL1 H6 H6 H 0 1 N N N -20.795 19.747 3.186 -7.542 -1.747 1.329 H6 DL1 34 DL1 H7 H7 H 0 1 N N N -19.572 17.846 3.999 -5.133 -1.292 1.831 H7 DL1 35 DL1 H8 H8 H 0 1 N N N -18.679 18.849 5.192 -5.392 -1.753 0.131 H8 DL1 36 DL1 H9 H9 H 0 1 N N N -18.949 16.507 5.553 -3.307 2.199 -0.285 H9 DL1 37 DL1 H10 H10 H 0 1 N N N -17.230 13.572 5.807 -0.697 4.194 -1.144 H10 DL1 38 DL1 H11 H11 H 0 1 N N N -18.073 14.833 4.845 -2.126 3.260 -1.649 H11 DL1 39 DL1 H12 H12 H 0 1 N N N -17.554 15.185 6.529 -1.934 3.743 0.053 H12 DL1 40 DL1 H13 H13 H 0 1 N N N -22.926 17.570 6.750 -3.556 -1.896 0.918 H13 DL1 41 DL1 H14 H14 H 0 1 N N N -23.320 15.257 7.529 -1.115 -2.111 0.706 H14 DL1 42 DL1 H15 H15 H 0 1 N N N -20.566 12.771 7.316 1.124 0.580 0.042 H15 DL1 43 DL1 H16 H16 H 0 1 N N N -24.135 11.034 9.168 2.515 -3.676 -0.678 H16 DL1 44 DL1 H17 H17 H 0 1 N N N -23.517 8.740 9.899 4.988 -3.912 -0.685 H17 DL1 45 DL1 H18 H18 H 0 1 N N N -21.281 7.839 9.343 6.380 -1.900 -0.274 H18 DL1 46 DL1 H19 H19 H 0 1 N N N -19.434 7.242 8.829 7.464 -0.080 0.104 H19 DL1 47 DL1 H20 H20 H 0 1 N N N -16.491 9.259 6.819 6.086 3.761 0.843 H20 DL1 48 DL1 H21 H21 H 0 1 N N N -18.575 10.845 6.966 3.989 2.162 0.487 H21 DL1 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 DL1 CAL CAN SING N N 1 DL1 CAL OAS SING N N 2 DL1 CAN NBB SING N N 3 DL1 OAS CAK SING N N 4 DL1 CAK CAM SING N N 5 DL1 NBB CAV SING N N 6 DL1 NBB CAM SING N N 7 DL1 CAA OAT SING N N 8 DL1 CAJ CAV DOUB Y N 9 DL1 CAJ CBA SING Y N 10 DL1 CAV CAH SING Y N 11 DL1 OAT CBA SING N N 12 DL1 CBA CAY DOUB Y N 13 DL1 CAH CAI DOUB Y N 14 DL1 CAY CAI SING Y N 15 DL1 CAY NAQ SING N N 16 DL1 CAD CAG SING Y N 17 DL1 CAD NAO DOUB Y N 18 DL1 NAQ CAU SING N N 19 DL1 CAG CAZ DOUB Y N 20 DL1 CAU OAB DOUB N N 21 DL1 CAU CAW SING N N 22 DL1 NAO NAR SING Y N 23 DL1 NAP CAW DOUB Y N 24 DL1 NAP CAX SING Y N 25 DL1 CAZ CAX SING N N 26 DL1 CAZ NAR SING Y N 27 DL1 CAW CAE SING Y N 28 DL1 CAX CAF DOUB Y N 29 DL1 CAE CAC DOUB Y N 30 DL1 CAF CAC SING Y N 31 DL1 CAM H1 SING N N 32 DL1 CAM H2 SING N N 33 DL1 CAK H3 SING N N 34 DL1 CAK H4 SING N N 35 DL1 CAL H5 SING N N 36 DL1 CAL H6 SING N N 37 DL1 CAN H7 SING N N 38 DL1 CAN H8 SING N N 39 DL1 CAJ H9 SING N N 40 DL1 CAA H10 SING N N 41 DL1 CAA H11 SING N N 42 DL1 CAA H12 SING N N 43 DL1 CAH H13 SING N N 44 DL1 CAI H14 SING N N 45 DL1 NAQ H15 SING N N 46 DL1 CAE H16 SING N N 47 DL1 CAC H17 SING N N 48 DL1 CAF H18 SING N N 49 DL1 NAR H19 SING N N 50 DL1 CAD H20 SING N N 51 DL1 CAG H21 SING N N 52 # 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 DL1 SMILES ACDLabs 12.01 "C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4" DL1 InChI InChI 1.03 "InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)" DL1 InChIKey InChI 1.03 RAFFLDOJXQAJPF-UHFFFAOYSA-N DL1 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4" DL1 SMILES CACTVS 3.385 "COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4" DL1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4" DL1 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4" # 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 DL1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide" DL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-methoxy-4-morpholin-4-yl-phenyl)-6-(1~{H}-pyrazol-5-yl)pyridine-2-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 DL1 "Create component" 2017-10-30 RCSB DL1 "Initial release" 2017-12-06 RCSB #