data_N42 # _chem_comp.id N42 _chem_comp.name "N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H41 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-20 _chem_comp.pdbx_modified_date 2017-04-14 _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 647.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N42 _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 5J87 _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 N42 CBA C1 C 0 1 N N N 28.393 -33.952 99.119 7.379 -5.563 -1.778 CBA N42 1 N42 CBB C2 C 0 1 N N N 27.328 -33.935 100.229 7.635 -4.266 -1.637 CBB N42 2 N42 CBK C3 C 0 1 N N N 26.104 -33.294 99.596 6.639 -3.384 -1.010 CBK N42 3 N42 OAH O1 O 0 1 N N N 25.130 -33.972 99.304 5.582 -3.841 -0.621 OAH N42 4 N42 NBF N1 N 0 1 N N N 26.276 -31.990 99.366 6.898 -2.069 -0.867 NBF N42 5 N42 CBS C4 C 0 1 Y N N 25.409 -31.211 98.718 5.909 -1.212 -0.394 CBS N42 6 N42 CAV C5 C 0 1 Y N N 25.889 -30.426 97.668 4.572 -1.541 -0.545 CAV N42 7 N42 CBV C6 C 0 1 Y N N 24.066 -31.187 99.095 6.261 -0.011 0.246 CBV N42 8 N42 CBM C7 C 0 1 N N N 23.581 -31.933 100.174 7.679 0.347 0.418 CBM N42 9 N42 OAJ O2 O 0 1 N N N 24.160 -31.782 101.248 8.442 -0.433 0.956 OAJ N42 10 N42 NBZ N2 N 0 1 N N N 22.491 -32.714 100.082 8.131 1.538 -0.021 NBZ N42 11 N42 CBC C8 C 0 1 N N N 22.045 -33.425 101.301 9.513 1.968 0.245 CBC N42 12 N42 CAY C9 C 0 1 N N N 20.581 -33.634 101.302 10.143 2.419 -1.077 CAY N42 13 N42 OBI O3 O 0 1 N N N 20.212 -34.284 100.098 9.288 3.380 -1.702 OBI N42 14 N42 CAZ C10 C 0 1 N N N 20.309 -33.341 99.044 7.998 2.874 -2.055 CAZ N42 15 N42 CBD C11 C 0 1 N N N 21.747 -32.898 98.830 7.260 2.443 -0.787 CBD N42 16 N42 CAU C12 C 0 1 Y N N 23.215 -30.341 98.401 5.260 0.844 0.719 CAU N42 17 N42 CAO C13 C 0 1 Y N N 23.707 -29.566 97.356 3.945 0.512 0.559 CAO N42 18 N42 CBO C14 C 0 1 Y N N 25.038 -29.582 96.970 3.590 -0.683 -0.064 CBO N42 19 N42 NBH N3 N 0 1 N N N 25.414 -28.796 95.936 2.248 -1.010 -0.221 NBH N42 20 N42 CBU C15 C 0 1 N N N 26.649 -28.291 95.716 1.290 -0.470 0.646 CBU N42 21 N42 CAW C16 C 0 1 N N N 27.803 -28.387 96.515 0.184 0.159 0.147 CAW N42 22 N42 CBX C17 C 0 1 N N N 26.723 -27.594 94.521 1.453 -0.576 2.046 CBX N42 23 N42 OAK O4 O 0 1 N N N 25.735 -27.502 93.807 2.434 -1.140 2.503 OAK N42 24 N42 NCA N4 N 0 1 N N N 27.866 -27.031 94.133 0.530 -0.056 2.876 NCA N42 25 N42 CAB C18 C 0 1 N N N 27.897 -26.299 92.860 0.714 -0.173 4.325 CAB N42 26 N42 CAX C19 C 0 1 N N N 29.017 -27.098 94.905 -0.568 0.577 2.389 CAX N42 27 N42 CBQ C20 C 0 1 N N N 29.019 -27.781 96.107 -0.765 0.695 1.045 CBQ N42 28 N42 CBW C21 C 0 1 Y N N 30.208 -27.861 96.881 -1.970 1.389 0.527 CBW N42 29 N42 CBN C22 C 0 1 Y N N 31.499 -28.094 96.360 -3.212 0.762 0.577 CBN N42 30 N42 CAA C23 C 0 1 N N N 31.681 -28.242 95.002 -3.337 -0.623 1.158 CAA N42 31 N42 CAR C24 C 0 1 Y N N 30.084 -27.735 98.253 -1.862 2.672 -0.006 CAR N42 32 N42 CAM C25 C 0 1 Y N N 31.197 -27.834 99.069 -2.984 3.317 -0.487 CAM N42 33 N42 CAN C26 C 0 1 Y N N 32.461 -28.051 98.561 -4.217 2.694 -0.442 CAN N42 34 N42 CBR C27 C 0 1 Y N N 32.631 -28.164 97.198 -4.335 1.416 0.092 CBR N42 35 N42 NBG N5 N 0 1 N N N 33.850 -28.405 96.648 -5.585 0.790 0.140 NBG N42 36 N42 CBL C28 C 0 1 N N N 34.677 -27.398 96.244 -6.484 1.005 -0.841 CBL N42 37 N42 OAI O5 O 0 1 N N N 34.408 -26.210 96.306 -6.174 1.660 -1.817 OAI N42 38 N42 CBP C29 C 0 1 Y N N 35.874 -27.783 95.633 -7.846 0.443 -0.731 CBP N42 39 N42 CAP C30 C 0 1 Y N N 36.891 -26.862 95.401 -8.780 0.663 -1.745 CAP N42 40 N42 CAS C31 C 0 1 Y N N 38.085 -27.209 94.784 -10.050 0.135 -1.636 CAS N42 41 N42 CBT C32 C 0 1 Y N N 38.277 -28.516 94.361 -10.399 -0.611 -0.524 CBT N42 42 N42 CCB C33 C 0 1 N N N 39.471 -28.899 93.748 -11.790 -1.179 -0.408 CCB N42 43 N42 CAD C34 C 0 1 N N N 39.198 -29.858 92.601 -11.712 -2.703 -0.306 CAD N42 44 N42 CAE C35 C 0 1 N N N 40.348 -29.599 94.770 -12.468 -0.618 0.843 CAE N42 45 N42 CAC C36 C 0 1 N N N 40.226 -27.688 93.216 -12.603 -0.792 -1.645 CAC N42 46 N42 CAT C37 C 0 1 Y N N 37.267 -29.433 94.586 -9.479 -0.833 0.485 CAT N42 47 N42 CAQ C38 C 0 1 Y N N 36.074 -29.083 95.206 -8.203 -0.315 0.386 CAQ N42 48 N42 H1 H1 H 0 1 N N N 28.162 -33.552 98.143 8.111 -6.211 -2.238 H1 N42 49 N42 H2 H2 H 0 1 N N N 29.372 -34.364 99.316 6.442 -5.970 -1.428 H2 N42 50 N42 H4 H4 H 0 1 N N N 27.429 -34.300 101.240 8.575 -3.860 -1.982 H4 N42 51 N42 H6 H6 H 0 1 N N N 27.116 -31.567 99.704 7.774 -1.720 -1.094 H6 N42 52 N42 H7 H7 H 0 1 N N N 26.933 -30.476 97.397 4.293 -2.461 -1.036 H7 N42 53 N42 H8 H8 H 0 1 N N N 22.546 -34.403 101.347 9.509 2.798 0.952 H8 N42 54 N42 H9 H9 H 0 1 N N N 22.322 -32.829 102.183 10.083 1.137 0.659 H9 N42 55 N42 H10 H10 H 0 1 N N N 20.069 -32.663 101.370 11.116 2.870 -0.882 H10 N42 56 N42 H11 H11 H 0 1 N N N 20.297 -34.259 102.162 10.266 1.558 -1.734 H11 N42 57 N42 H12 H12 H 0 1 N N N 19.696 -32.462 99.292 7.428 3.651 -2.563 H12 N42 58 N42 H13 H13 H 0 1 N N N 19.934 -33.800 98.117 8.113 2.015 -2.717 H13 N42 59 N42 H14 H14 H 0 1 N N N 22.261 -33.661 98.227 6.338 1.928 -1.056 H14 N42 60 N42 H15 H15 H 0 1 N N N 21.740 -31.943 98.284 7.029 3.320 -0.182 H15 N42 61 N42 H16 H16 H 0 1 N N N 22.171 -30.284 98.671 5.527 1.767 1.211 H16 N42 62 N42 H17 H17 H 0 1 N N N 23.022 -28.924 96.822 3.176 1.175 0.927 H17 N42 63 N42 H18 H18 H 0 1 N N N 24.708 -28.565 95.267 1.975 -1.612 -0.931 H18 N42 64 N42 H19 H19 H 0 1 N N N 27.763 -28.928 97.449 0.039 0.247 -0.919 H19 N42 65 N42 H20 H20 H 0 1 N N N 28.908 -25.900 92.691 1.643 -0.705 4.531 H20 N42 66 N42 H21 H21 H 0 1 N N N 27.630 -26.980 92.039 0.760 0.822 4.767 H21 N42 67 N42 H22 H22 H 0 1 N N N 27.176 -25.469 92.897 -0.123 -0.723 4.754 H22 N42 68 N42 H23 H23 H 0 1 N N N 29.919 -26.612 94.564 -1.296 0.987 3.074 H23 N42 69 N42 H24 H24 H 0 1 N N N 31.869 -27.258 94.547 -3.533 -0.553 2.227 H24 N42 70 N42 H25 H25 H 0 1 N N N 32.541 -28.902 94.817 -4.159 -1.149 0.671 H25 N42 71 N42 H26 H26 H 0 1 N N N 30.777 -28.684 94.557 -2.408 -1.171 0.994 H26 N42 72 N42 H27 H27 H 0 1 N N N 29.112 -27.558 98.690 -0.901 3.163 -0.042 H27 N42 73 N42 H28 H28 H 0 1 N N N 31.072 -27.738 100.137 -2.899 4.311 -0.899 H28 N42 74 N42 H29 H29 H 0 1 N N N 33.309 -28.132 99.225 -5.092 3.203 -0.819 H29 N42 75 N42 H30 H30 H 0 1 N N N 34.151 -29.352 96.536 -5.804 0.202 0.879 H30 N42 76 N42 H31 H31 H 0 1 N N N 36.746 -25.838 95.713 -8.509 1.245 -2.613 H31 N42 77 N42 H32 H32 H 0 1 N N N 38.857 -26.469 94.635 -10.773 0.305 -2.420 H32 N42 78 N42 H33 H33 H 0 1 N N N 38.653 -30.736 92.978 -11.132 -2.979 0.576 H33 N42 79 N42 H34 H34 H 0 1 N N N 38.592 -29.351 91.836 -12.718 -3.114 -0.222 H34 N42 80 N42 H35 H35 H 0 1 N N N 40.152 -30.181 92.159 -11.229 -3.103 -1.197 H35 N42 81 N42 H36 H36 H 0 1 N N N 40.554 -28.915 95.607 -12.524 0.468 0.770 H36 N42 82 N42 H37 H37 H 0 1 N N N 39.830 -30.493 95.146 -13.474 -1.029 0.927 H37 N42 83 N42 H38 H38 H 0 1 N N N 41.296 -29.896 94.298 -11.889 -0.893 1.725 H38 N42 84 N42 H39 H39 H 0 1 N N N 40.427 -26.989 94.041 -12.120 -1.192 -2.537 H39 N42 85 N42 H40 H40 H 0 1 N N N 41.178 -28.015 92.773 -13.609 -1.203 -1.562 H40 N42 86 N42 H41 H41 H 0 1 N N N 39.618 -27.185 92.449 -12.659 0.294 -1.718 H41 N42 87 N42 H42 H42 H 0 1 N N N 37.410 -30.456 94.269 -9.758 -1.416 1.350 H42 N42 88 N42 H43 H43 H 0 1 N N N 35.304 -29.825 95.354 -7.486 -0.489 1.174 H43 N42 89 # 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 N42 CAD CCB SING N N 1 N42 CAB NCA SING N N 2 N42 CAC CCB SING N N 3 N42 CCB CBT SING N N 4 N42 CCB CAE SING N N 5 N42 OAK CBX DOUB N N 6 N42 NCA CBX SING N N 7 N42 NCA CAX SING N N 8 N42 CBT CAT DOUB Y N 9 N42 CBT CAS SING Y N 10 N42 CBX CBU SING N N 11 N42 CAT CAQ SING Y N 12 N42 CAS CAP DOUB Y N 13 N42 CAX CBQ DOUB N N 14 N42 CAA CBN SING N N 15 N42 CAQ CBP DOUB Y N 16 N42 CAP CBP SING Y N 17 N42 CBP CBL SING N N 18 N42 CBU NBH SING N N 19 N42 CBU CAW DOUB N N 20 N42 NBH CBO SING N N 21 N42 CBQ CAW SING N N 22 N42 CBQ CBW SING N N 23 N42 CBL OAI DOUB N N 24 N42 CBL NBG SING N N 25 N42 CBN CBW DOUB Y N 26 N42 CBN CBR SING Y N 27 N42 NBG CBR SING N N 28 N42 CBW CAR SING Y N 29 N42 CBO CAO DOUB Y N 30 N42 CBO CAV SING Y N 31 N42 CBR CAN DOUB Y N 32 N42 CAO CAU SING Y N 33 N42 CAV CBS DOUB Y N 34 N42 CAR CAM DOUB Y N 35 N42 CAU CBV DOUB Y N 36 N42 CAN CAM SING Y N 37 N42 CBS CBV SING Y N 38 N42 CBS NBF SING N N 39 N42 CBD CAZ SING N N 40 N42 CBD NBZ SING N N 41 N42 CAZ OBI SING N N 42 N42 CBV CBM SING N N 43 N42 CBA CBB DOUB N N 44 N42 OAH CBK DOUB N N 45 N42 NBF CBK SING N N 46 N42 CBK CBB SING N N 47 N42 NBZ CBM SING N N 48 N42 NBZ CBC SING N N 49 N42 OBI CAY SING N N 50 N42 CBM OAJ DOUB N N 51 N42 CBC CAY SING N N 52 N42 CBA H1 SING N N 53 N42 CBA H2 SING N N 54 N42 CBB H4 SING N N 55 N42 NBF H6 SING N N 56 N42 CAV H7 SING N N 57 N42 CBC H8 SING N N 58 N42 CBC H9 SING N N 59 N42 CAY H10 SING N N 60 N42 CAY H11 SING N N 61 N42 CAZ H12 SING N N 62 N42 CAZ H13 SING N N 63 N42 CBD H14 SING N N 64 N42 CBD H15 SING N N 65 N42 CAU H16 SING N N 66 N42 CAO H17 SING N N 67 N42 NBH H18 SING N N 68 N42 CAW H19 SING N N 69 N42 CAB H20 SING N N 70 N42 CAB H21 SING N N 71 N42 CAB H22 SING N N 72 N42 CAX H23 SING N N 73 N42 CAA H24 SING N N 74 N42 CAA H25 SING N N 75 N42 CAA H26 SING N N 76 N42 CAR H27 SING N N 77 N42 CAM H28 SING N N 78 N42 CAN H29 SING N N 79 N42 NBG H30 SING N N 80 N42 CAP H31 SING N N 81 N42 CAS H32 SING N N 82 N42 CAD H33 SING N N 83 N42 CAD H34 SING N N 84 N42 CAD H35 SING N N 85 N42 CAE H36 SING N N 86 N42 CAE H37 SING N N 87 N42 CAE H38 SING N N 88 N42 CAC H39 SING N N 89 N42 CAC H40 SING N N 90 N42 CAC H41 SING N N 91 N42 CAT H42 SING N N 92 N42 CAQ H43 SING N N 93 # 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 N42 SMILES ACDLabs 12.01 "C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C" N42 InChI InChI 1.03 "InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)" N42 InChIKey InChI 1.03 UBXBHXGYYBYXOB-UHFFFAOYSA-N N42 SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=C(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C" N42 SMILES CACTVS 3.385 "CN1C=C(C=C(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C" N42 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(c(c4)NC(=O)C=C)C(=O)N5CCOCC5)C" N42 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(c(c4)NC(=O)C=C)C(=O)N5CCOCC5)C" # 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 N42 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide" N42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-~{tert}-butyl-~{N}-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-ylcarbonyl-3-(prop-2-enoylamino)phenyl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N42 "Create component" 2016-04-20 PDBJ N42 "Initial release" 2017-04-19 RCSB #