data_D0K # _chem_comp.id D0K _chem_comp.name "6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-14 _chem_comp.pdbx_modified_date 2019-01-25 _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 406.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0K _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 6F96 _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 D0K CBD C1 C 0 1 N N N 59.602 24.895 57.763 4.982 4.848 -0.808 CBD D0K 1 D0K OBC O1 O 0 1 N N N 60.839 24.683 58.476 4.025 4.042 -1.497 OBC D0K 2 D0K CAZ C2 C 0 1 Y N N 61.002 25.364 59.653 3.128 3.361 -0.733 CAZ D0K 3 D0K CBA C3 C 0 1 Y N N 59.941 25.578 60.542 3.168 3.474 0.649 CBA D0K 4 D0K CBB C4 C 0 1 Y N N 60.146 26.273 61.735 2.258 2.783 1.425 CBB D0K 5 D0K CAY C5 C 0 1 Y N N 62.271 25.849 59.988 2.171 2.559 -1.337 CAY D0K 6 D0K CAX C6 C 0 1 Y N N 62.474 26.539 61.191 1.260 1.868 -0.563 CAX D0K 7 D0K CAW C7 C 0 1 Y N N 61.401 26.781 62.058 1.303 1.976 0.821 CAW D0K 8 D0K NAK N1 N 0 1 N N N 61.528 27.400 63.239 0.381 1.275 1.607 NAK D0K 9 D0K CAJ C8 C 0 1 Y N N 61.910 28.697 63.420 -0.632 0.547 1.003 CAJ D0K 10 D0K CAI C9 C 0 1 Y N N 62.395 29.548 62.396 -1.938 1.023 0.979 CAI D0K 11 D0K CAH C10 C 0 1 Y N N 62.786 30.876 62.674 -2.923 0.264 0.364 CAH D0K 12 D0K NAL N2 N 0 1 N N N 63.250 31.794 61.804 -4.231 0.734 0.336 NAL D0K 13 D0K CAM C11 C 0 1 N N N 63.970 31.501 60.690 -5.214 -0.039 -0.166 CAM D0K 14 D0K OAO O2 O 0 1 N N N 64.221 30.356 60.312 -4.945 -1.108 -0.678 OAO D0K 15 D0K NAN N3 N 0 1 N N N 64.391 32.564 59.985 -6.496 0.374 -0.100 NAN D0K 16 D0K CAP C12 C 0 1 N N N 65.165 32.454 58.740 -7.565 -0.467 -0.646 CAP D0K 17 D0K CAQ C13 C 0 1 N N N 66.222 33.554 58.678 -8.913 0.228 -0.444 CAQ D0K 18 D0K NAG N4 N 0 1 Y N N 62.689 31.330 63.932 -2.637 -0.904 -0.198 NAG D0K 19 D0K CAF C14 C 0 1 Y N N 62.223 30.527 64.970 -1.417 -1.397 -0.201 CAF D0K 20 D0K CAE C15 C 0 1 Y N N 61.835 29.188 64.759 -0.364 -0.697 0.391 CAE D0K 21 D0K CAC C16 C 0 1 N N N 61.350 28.418 65.857 1.000 -1.248 0.381 CAC D0K 22 D0K OAD O3 O 0 1 N N N 60.491 27.568 65.656 1.889 -0.683 0.989 OAD D0K 23 D0K NAB N5 N 0 1 N N N 61.859 28.678 67.094 1.265 -2.380 -0.301 NAB D0K 24 D0K CAA C17 C 0 1 Y N N 61.426 28.068 68.211 2.531 -2.969 -0.215 CAA D0K 25 D0K CAR C18 C 0 1 Y N N 60.065 27.939 68.521 3.256 -2.916 0.973 CAR D0K 26 D0K CAS C19 C 0 1 Y N N 59.647 27.341 69.706 4.505 -3.514 1.009 CAS D0K 27 D0K CAT C20 C 0 1 Y N N 60.589 26.882 70.618 4.988 -4.138 -0.126 CAT D0K 28 D0K NAU N6 N 0 1 Y N N 61.953 27.023 70.336 4.277 -4.170 -1.237 NAU D0K 29 D0K CAV C21 C 0 1 Y N N 62.368 27.627 69.143 3.082 -3.619 -1.312 CAV D0K 30 D0K H1 H1 H 0 1 N N N 59.601 24.293 56.842 4.464 5.606 -0.221 H1 D0K 31 D0K H2 H2 H 0 1 N N N 58.756 24.594 58.399 5.579 4.220 -0.147 H2 D0K 32 D0K H3 H3 H 0 1 N N N 59.506 25.960 57.505 5.635 5.335 -1.533 H3 D0K 33 D0K H4 H4 H 0 1 N N N 58.957 25.203 60.303 3.911 4.102 1.118 H4 D0K 34 D0K H5 H5 H 0 1 N N N 59.320 26.418 62.416 2.289 2.871 2.501 H5 D0K 35 D0K H6 H6 H 0 1 N N N 63.100 25.690 59.315 2.138 2.476 -2.413 H6 D0K 36 D0K H7 H7 H 0 1 N N N 63.463 26.886 61.451 0.515 1.244 -1.033 H7 D0K 37 D0K H8 H8 H 0 1 N N N 61.325 26.865 64.059 0.450 1.300 2.574 H8 D0K 38 D0K H9 H9 H 0 1 N N N 62.467 29.174 61.385 -2.183 1.972 1.433 H9 D0K 39 D0K H10 H10 H 0 1 N N N 63.051 32.756 61.991 -4.436 1.618 0.678 H10 D0K 40 D0K H11 H11 H 0 1 N N N 64.166 33.477 60.325 -6.710 1.227 0.309 H11 D0K 41 D0K H12 H12 H 0 1 N N N 64.486 32.553 57.880 -7.394 -0.626 -1.711 H12 D0K 42 D0K H13 H13 H 0 1 N N N 65.660 31.472 58.705 -7.570 -1.427 -0.131 H13 D0K 43 D0K H14 H14 H 0 1 N N N 66.794 33.461 57.743 -8.907 1.189 -0.959 H14 D0K 44 D0K H15 H15 H 0 1 N N N 65.730 34.537 58.711 -9.708 -0.397 -0.850 H15 D0K 45 D0K H16 H16 H 0 1 N N N 66.904 33.456 59.536 -9.084 0.387 0.621 H16 D0K 46 D0K H17 H17 H 0 1 N N N 62.157 30.942 65.965 -1.227 -2.351 -0.669 H17 D0K 47 D0K H18 H18 H 0 1 N N N 62.590 29.355 67.175 0.578 -2.786 -0.852 H18 D0K 48 D0K H19 H19 H 0 1 N N N 59.326 28.311 67.827 2.854 -2.421 1.845 H19 D0K 49 D0K H20 H20 H 0 1 N N N 58.593 27.234 69.916 5.095 -3.492 1.913 H20 D0K 50 D0K H21 H21 H 0 1 N N N 60.271 26.419 71.540 5.962 -4.605 -0.104 H21 D0K 51 D0K H22 H22 H 0 1 N N N 63.422 27.752 68.942 2.527 -3.671 -2.237 H22 D0K 52 # 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 D0K CBD OBC SING N N 1 D0K OBC CAZ SING N N 2 D0K CAQ CAP SING N N 3 D0K CAP NAN SING N N 4 D0K CAZ CAY DOUB Y N 5 D0K CAZ CBA SING Y N 6 D0K NAN CAM SING N N 7 D0K CAY CAX SING Y N 8 D0K OAO CAM DOUB N N 9 D0K CBA CBB DOUB Y N 10 D0K CAM NAL SING N N 11 D0K CAX CAW DOUB Y N 12 D0K CBB CAW SING Y N 13 D0K NAL CAH SING N N 14 D0K CAW NAK SING N N 15 D0K CAI CAH DOUB Y N 16 D0K CAI CAJ SING Y N 17 D0K CAH NAG SING Y N 18 D0K NAK CAJ SING N N 19 D0K CAJ CAE DOUB Y N 20 D0K NAG CAF DOUB Y N 21 D0K CAE CAF SING Y N 22 D0K CAE CAC SING N N 23 D0K OAD CAC DOUB N N 24 D0K CAC NAB SING N N 25 D0K NAB CAA SING N N 26 D0K CAA CAR DOUB Y N 27 D0K CAA CAV SING Y N 28 D0K CAR CAS SING Y N 29 D0K CAV NAU DOUB Y N 30 D0K CAS CAT DOUB Y N 31 D0K NAU CAT SING Y N 32 D0K CBD H1 SING N N 33 D0K CBD H2 SING N N 34 D0K CBD H3 SING N N 35 D0K CBA H4 SING N N 36 D0K CBB H5 SING N N 37 D0K CAY H6 SING N N 38 D0K CAX H7 SING N N 39 D0K NAK H8 SING N N 40 D0K CAI H9 SING N N 41 D0K NAL H10 SING N N 42 D0K NAN H11 SING N N 43 D0K CAP H12 SING N N 44 D0K CAP H13 SING N N 45 D0K CAQ H14 SING N N 46 D0K CAQ H15 SING N N 47 D0K CAQ H16 SING N N 48 D0K CAF H17 SING N N 49 D0K NAB H18 SING N N 50 D0K CAR H19 SING N N 51 D0K CAS H20 SING N N 52 D0K CAT H21 SING N N 53 D0K CAV H22 SING N N 54 # 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 D0K InChI InChI 1.03 "InChI=1S/C21H22N6O3/c1-3-23-21(29)27-19-11-18(25-14-6-8-16(30-2)9-7-14)17(13-24-19)20(28)26-15-5-4-10-22-12-15/h4-13H,3H2,1-2H3,(H,26,28)(H3,23,24,25,27,29)" D0K InChIKey InChI 1.03 FSOAZMGZMXDGQX-UHFFFAOYSA-N D0K SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(cn1)C(=O)Nc3cccnc3" D0K SMILES CACTVS 3.385 "CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(cn1)C(=O)Nc3cccnc3" D0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)Nc3ccc(cc3)OC" D0K SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)Nc3ccc(cc3)OC" # 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 D0K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-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 D0K "Create component" 2017-12-14 EBI D0K "Initial release" 2019-01-30 RCSB #