data_SWP # _chem_comp.id SWP _chem_comp.name "methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H29 Cl F2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-12 _chem_comp.pdbx_modified_date 2020-06-05 _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 595.036 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SWP _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 6W50 _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 SWP N14 N1 N 0 1 N N N 47.564 -22.427 33.036 -5.797 2.060 0.615 N14 SWP 1 SWP C13 C1 C 0 1 Y N N 44.421 -22.394 31.061 -3.348 -0.661 0.287 C13 SWP 2 SWP C18 C2 C 0 1 N N N 50.728 -22.031 34.574 -7.104 5.338 -0.267 C18 SWP 3 SWP C15 C3 C 0 1 N N N 48.869 -22.046 33.118 -6.028 3.221 -0.028 C15 SWP 4 SWP C20 C4 C 0 1 N N N 42.698 -23.875 30.002 -2.080 -1.112 2.247 C20 SWP 5 SWP C21 C5 C 0 1 N N R 41.313 -24.457 30.230 -1.405 -2.092 3.174 C21 SWP 6 SWP C23 C6 C 0 1 N N N 40.114 -23.540 29.902 -0.881 -3.308 2.419 C23 SWP 7 SWP C24 C7 C 0 1 N N N 39.186 -18.389 29.665 2.981 -2.435 -0.019 C24 SWP 8 SWP C11 C8 C 0 1 Y N N 46.618 -22.060 32.035 -4.963 1.097 0.040 C11 SWP 9 SWP C12 C9 C 0 1 Y N N 45.370 -22.682 32.043 -4.179 0.286 0.850 C12 SWP 10 SWP C34 C10 C 0 1 Y N N 34.881 -14.378 29.104 5.566 2.879 -0.426 C34 SWP 11 SWP C27 C11 C 0 1 N N N 37.474 -17.972 27.459 1.811 0.122 -0.258 C27 SWP 12 SWP C33 C12 C 0 1 Y N N 35.335 -13.260 28.432 5.633 3.418 0.847 C33 SWP 13 SWP CL1 CL1 CL 0 0 N N N 33.401 -14.324 30.023 6.457 3.609 -1.724 CL1 SWP 14 SWP C2 C13 C 0 1 N N S 39.998 -20.497 28.798 0.928 -3.452 -0.826 C2 SWP 15 SWP C3 C14 C 0 1 N N N 39.344 -21.710 28.110 0.565 -4.046 0.528 C3 SWP 16 SWP C4 C15 C 0 1 N N N 39.981 -23.102 28.429 0.357 -2.966 1.589 C4 SWP 17 SWP N5 N2 N 0 1 N N N 39.263 -19.229 28.587 1.810 -2.297 -0.666 N5 SWP 18 SWP C6 C16 C 0 1 Y N N 41.443 -20.482 28.429 -0.318 -3.055 -1.574 C6 SWP 19 SWP C7 C17 C 0 1 Y N N 43.706 -20.997 29.053 -2.326 -1.750 -1.700 C7 SWP 20 SWP C8 C18 C 0 1 Y N N 44.703 -21.421 30.076 -3.264 -0.767 -1.113 C8 SWP 21 SWP C9 C19 C 0 1 Y N N 45.950 -20.795 30.098 -4.082 0.017 -1.916 C9 SWP 22 SWP C10 C20 C 0 1 Y N N 46.902 -21.120 31.046 -4.922 0.950 -1.343 C10 SWP 23 SWP O16 O1 O 0 1 N N N 49.473 -21.375 32.310 -5.446 3.468 -1.066 O16 SWP 24 SWP O17 O2 O 0 1 N N N 49.411 -22.533 34.243 -6.905 4.108 0.479 O17 SWP 25 SWP N19 N3 N 0 1 N N N 43.190 -23.117 31.029 -2.580 -1.551 1.061 N19 SWP 26 SWP O22 O3 O 0 1 N N N 43.296 -24.040 28.941 -2.161 0.062 2.564 O22 SWP 27 SWP C25 C21 C 0 1 N N N 38.475 -17.128 29.491 3.796 -1.256 0.271 C25 SWP 28 SWP C26 C22 C 0 1 N N N 37.669 -16.883 28.451 3.256 -0.026 0.141 C26 SWP 29 SWP C28 C23 C 0 1 N N N 38.701 -18.857 27.283 1.411 -0.999 -1.211 C28 SWP 30 SWP O29 O4 O 0 1 N N N 39.707 -18.675 30.741 3.359 -3.539 0.329 O29 SWP 31 SWP C30 C24 C 0 1 Y N N 36.825 -15.659 28.372 4.077 1.168 0.385 C30 SWP 32 SWP C31 C25 C 0 1 Y N N 37.227 -14.507 27.698 4.148 1.726 1.669 C31 SWP 33 SWP C32 C26 C 0 1 Y N N 36.521 -13.323 27.716 4.928 2.844 1.889 C32 SWP 34 SWP C35 C27 C 0 1 Y N N 35.618 -15.547 29.050 4.795 1.756 -0.665 C35 SWP 35 SWP F36 F1 F 0 1 N N N 38.380 -14.555 26.994 3.460 1.168 2.688 F36 SWP 36 SWP F37 F2 F 0 1 N N N 35.108 -16.630 29.654 4.735 1.227 -1.907 F37 SWP 37 SWP C38 C28 C 0 1 N N N 41.198 -25.791 29.496 -0.265 -1.392 3.917 C38 SWP 38 SWP N39 N4 N 0 1 Y N N 41.764 -20.333 27.132 -0.598 -3.609 -2.737 N39 SWP 39 SWP C40 C29 C 0 1 Y N N 43.052 -20.530 26.796 -1.685 -3.290 -3.415 C40 SWP 40 SWP C41 C30 C 0 1 Y N N 44.041 -20.867 27.705 -2.584 -2.362 -2.932 C41 SWP 41 SWP C42 C31 C 0 1 Y N N 42.381 -20.777 29.408 -1.152 -2.105 -1.029 C42 SWP 42 SWP H51 H1 H 0 1 N N N 47.232 -23.032 33.759 -6.206 1.893 1.479 H51 SWP 43 SWP H52 H2 H 0 1 N N N 51.073 -22.495 35.510 -6.158 5.873 -0.345 H52 SWP 44 SWP H53 H3 H 0 1 N N N 51.429 -22.277 33.763 -7.471 5.102 -1.266 H53 SWP 45 SWP H54 H4 H 0 1 N N N 50.683 -20.939 34.701 -7.834 5.962 0.250 H54 SWP 46 SWP H56 H5 H 0 1 N N N 41.242 -24.685 31.304 -2.142 -2.430 3.916 H56 SWP 47 SWP H58 H6 H 0 1 N N N 40.207 -22.632 30.516 -0.611 -4.088 3.141 H58 SWP 48 SWP H57 H7 H 0 1 N N N 39.194 -24.077 30.178 -1.657 -3.709 1.767 H57 SWP 49 SWP H50 H8 H 0 1 N N N 45.135 -23.396 32.819 -4.233 0.395 1.925 H50 SWP 50 SWP H60 H9 H 0 1 N N N 37.229 -17.519 26.487 1.183 0.076 0.632 H60 SWP 51 SWP H61 H10 H 0 1 N N N 36.635 -18.601 27.792 1.668 1.084 -0.751 H61 SWP 52 SWP H65 H11 H 0 1 N N N 34.769 -12.341 28.464 6.241 4.293 1.027 H65 SWP 53 SWP H43 H12 H 0 1 N N N 39.956 -20.706 29.877 1.457 -4.214 -1.414 H43 SWP 54 SWP H44 H13 H 0 1 N N N 39.404 -21.553 27.023 -0.351 -4.634 0.431 H44 SWP 55 SWP H45 H14 H 0 1 N N N 38.289 -21.744 28.418 1.369 -4.713 0.854 H45 SWP 56 SWP H47 H15 H 0 1 N N N 39.369 -23.861 27.920 0.239 -1.990 1.135 H47 SWP 57 SWP H46 H16 H 0 1 N N N 40.994 -23.100 28.000 1.235 -2.955 2.244 H46 SWP 58 SWP H48 H17 H 0 1 N N N 46.176 -20.041 29.359 -4.062 -0.100 -2.991 H48 SWP 59 SWP H49 H18 H 0 1 N N N 47.871 -20.643 31.020 -5.547 1.568 -1.969 H49 SWP 60 SWP H55 H19 H 0 1 N N N 42.623 -23.063 31.851 -2.439 -2.469 0.757 H55 SWP 61 SWP H59 H20 H 0 1 N N N 38.605 -16.356 30.235 4.823 -1.368 0.588 H59 SWP 62 SWP H63 H21 H 0 1 N N N 38.413 -19.769 26.740 0.330 -0.982 -1.354 H63 SWP 63 SWP H62 H22 H 0 1 N N N 39.461 -18.310 26.705 1.902 -0.847 -2.172 H62 SWP 64 SWP H64 H23 H 0 1 N N N 36.886 -12.459 27.181 4.987 3.272 2.879 H64 SWP 65 SWP H68 H24 H 0 1 N N N 42.062 -26.424 29.746 -0.665 -0.561 4.497 H68 SWP 66 SWP H67 H25 H 0 1 N N N 40.271 -26.299 29.802 0.222 -2.101 4.586 H67 SWP 67 SWP H66 H26 H 0 1 N N N 41.177 -25.612 28.411 0.461 -1.016 3.196 H66 SWP 68 SWP H69 H27 H 0 1 N N N 43.330 -20.419 25.758 -1.875 -3.765 -4.366 H69 SWP 69 SWP H70 H28 H 0 1 N N N 45.057 -21.027 27.375 -3.473 -2.114 -3.493 H70 SWP 70 SWP H71 H29 H 0 1 N N N 42.082 -20.835 30.444 -0.889 -1.613 -0.104 H71 SWP 71 # # 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 SWP C40 N39 DOUB Y N 1 SWP C40 C41 SING Y N 2 SWP F36 C31 SING N N 3 SWP N39 C6 SING Y N 4 SWP C28 C27 SING N N 5 SWP C28 N5 SING N N 6 SWP C27 C26 SING N N 7 SWP C31 C32 DOUB Y N 8 SWP C31 C30 SING Y N 9 SWP C41 C7 DOUB Y N 10 SWP C32 C33 SING Y N 11 SWP C3 C4 SING N N 12 SWP C3 C2 SING N N 13 SWP C30 C26 SING N N 14 SWP C30 C35 DOUB Y N 15 SWP C4 C23 SING N N 16 SWP C6 C2 SING N N 17 SWP C6 C42 DOUB Y N 18 SWP C33 C34 DOUB Y N 19 SWP C26 C25 DOUB N N 20 SWP N5 C2 SING N N 21 SWP N5 C24 SING N N 22 SWP O22 C20 DOUB N N 23 SWP C35 C34 SING Y N 24 SWP C35 F37 SING N N 25 SWP C7 C42 SING Y N 26 SWP C7 C8 SING N N 27 SWP C34 CL1 SING N N 28 SWP C25 C24 SING N N 29 SWP C38 C21 SING N N 30 SWP C24 O29 DOUB N N 31 SWP C23 C21 SING N N 32 SWP C20 C21 SING N N 33 SWP C20 N19 SING N N 34 SWP C8 C9 DOUB Y N 35 SWP C8 C13 SING Y N 36 SWP C9 C10 SING Y N 37 SWP N19 C13 SING N N 38 SWP C10 C11 DOUB Y N 39 SWP C13 C12 DOUB Y N 40 SWP C11 C12 SING Y N 41 SWP C11 N14 SING N N 42 SWP O16 C15 DOUB N N 43 SWP N14 C15 SING N N 44 SWP C15 O17 SING N N 45 SWP O17 C18 SING N N 46 SWP N14 H51 SING N N 47 SWP C18 H52 SING N N 48 SWP C18 H53 SING N N 49 SWP C18 H54 SING N N 50 SWP C21 H56 SING N N 51 SWP C23 H58 SING N N 52 SWP C23 H57 SING N N 53 SWP C12 H50 SING N N 54 SWP C27 H60 SING N N 55 SWP C27 H61 SING N N 56 SWP C33 H65 SING N N 57 SWP C2 H43 SING N N 58 SWP C3 H44 SING N N 59 SWP C3 H45 SING N N 60 SWP C4 H47 SING N N 61 SWP C4 H46 SING N N 62 SWP C9 H48 SING N N 63 SWP C10 H49 SING N N 64 SWP N19 H55 SING N N 65 SWP C25 H59 SING N N 66 SWP C28 H63 SING N N 67 SWP C28 H62 SING N N 68 SWP C32 H64 SING N N 69 SWP C38 H68 SING N N 70 SWP C38 H67 SING N N 71 SWP C38 H66 SING N N 72 SWP C40 H69 SING N N 73 SWP C41 H70 SING N N 74 SWP C42 H71 SING N N 75 # # 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 SWP InChI InChI 1.03 "InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1" SWP InChIKey InChI 1.03 AXXYATYQRMPQSN-QUGAMOGWSA-N SWP SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1" SWP SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1" SWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F" SWP SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F" # _pdbx_chem_comp_identifier.comp_id SWP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl ~{N}-[(10~{R},14~{S})-14-[4-[3-chloranyl-2,6-bis(fluoranyl)phenyl]-6-oxidanylidene-2,3-dihydropyridin-1-yl]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SWP "Create component" 2020-03-12 RCSB SWP "Modify name" 2020-05-16 RCSB SWP "Initial release" 2020-06-10 RCSB ##