data_78L # _chem_comp.id 78L _chem_comp.name "~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H30 F2 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-13 _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 616.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78L _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 5TBE _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 78L CAW C1 C 0 1 N N N 19.965 10.754 -30.254 11.779 0.780 -0.795 CAW 78L 1 78L CAX C2 C 0 1 N N N 20.337 11.525 -28.972 12.908 1.702 -0.326 CAX 78L 2 78L OAY O1 O 0 1 N N N 19.290 11.537 -27.953 13.228 1.401 1.035 OAY 78L 3 78L CAZ C3 C 0 1 N N N 17.910 11.365 -28.400 12.124 1.547 1.932 CAZ 78L 4 78L CBA C4 C 0 1 N N N 17.779 10.083 -29.252 10.987 0.623 1.486 CBA 78L 5 78L NAV N1 N 0 1 N N N 18.900 9.639 -29.998 10.621 0.939 0.097 NAV 78L 6 78L CAU C5 C 0 1 N N N 19.732 8.497 -29.585 9.493 0.113 -0.351 CAU 78L 7 78L CAT C6 C 0 1 N N N 20.120 8.688 -28.084 8.239 0.487 0.442 CAT 78L 8 78L NAR N2 N 0 1 N N N 19.293 7.782 -27.223 7.114 -0.338 -0.006 NAR 78L 9 78L CAQ C7 C 0 1 N N N 19.471 6.460 -27.276 5.899 -0.182 0.556 CAQ 78L 10 78L OAS O2 O 0 1 N N N 20.381 5.976 -27.979 5.737 0.643 1.434 OAS 78L 11 78L CAM C8 C 0 1 Y N N 18.675 5.652 -26.437 4.764 -1.014 0.104 CAM 78L 12 78L CAL C9 C 0 1 Y N N 18.964 4.270 -26.383 3.504 -0.856 0.684 CAL 78L 13 78L CAA C10 C 0 1 Y N N 18.249 3.388 -25.579 2.454 -1.654 0.238 CAA 78L 14 78L CAG C11 C 0 1 N N N 18.649 2.027 -25.623 1.106 -1.546 0.827 CAG 78L 15 78L OAP O3 O 0 1 N N N 19.065 1.585 -26.702 0.950 -1.797 2.006 OAP 78L 16 78L CAN C12 C 0 1 Y N N 17.650 6.150 -25.656 4.945 -1.959 -0.909 CAN 78L 17 78L CAO C13 C 0 1 Y N N 16.933 5.275 -24.867 3.889 -2.738 -1.339 CAO 78L 18 78L CAB C14 C 0 1 Y N N 17.231 3.907 -24.833 2.638 -2.583 -0.762 CAB 78L 19 78L CAC C15 C 0 1 N N N 16.488 3.134 -23.912 1.486 -3.414 -1.236 CAC 78L 20 78L CAD C16 C 0 1 N N N 17.555 2.678 -22.828 0.480 -2.635 -2.039 CAD 78L 21 78L CAE C17 C 0 1 Y N N 18.291 1.504 -23.240 -0.305 -1.611 -1.260 CAE 78L 22 78L CAH C18 C 0 1 Y N N 18.529 0.589 -22.225 -1.406 -1.113 -1.936 CAH 78L 23 78L CAF C19 C 0 1 Y N N 18.755 1.213 -24.496 -0.054 -1.141 0.020 CAF 78L 24 78L CAK C20 C 0 1 Y N N 19.425 -0.010 -24.701 -0.930 -0.213 0.618 CAK 78L 25 78L CAJ C21 C 0 1 Y N N 19.619 -0.949 -23.681 -2.016 0.257 -0.055 CAJ 78L 26 78L CAI C22 C 0 1 Y N N 19.164 -0.640 -22.423 -2.258 -0.189 -1.353 CAI 78L 27 78L NBB N3 N 0 1 N N N 19.343 -1.404 -21.354 -3.352 0.292 -2.062 NBB 78L 28 78L CBC C23 C 0 1 Y N N 20.043 -2.577 -21.251 -4.269 1.146 -1.438 CBC 78L 29 78L CBD C24 C 0 1 Y N N 19.431 -3.644 -20.622 -5.514 0.668 -1.055 CBD 78L 30 78L CBH C25 C 0 1 Y N N 21.362 -2.694 -21.674 -3.931 2.474 -1.197 CBH 78L 31 78L FBI F1 F 0 1 N N N 21.938 -1.843 -22.213 -2.717 2.939 -1.565 FBI 78L 32 78L CBG C26 C 0 1 Y N N 22.012 -3.866 -21.518 -4.837 3.318 -0.581 CBG 78L 33 78L CBF C27 C 0 1 Y N N 21.381 -4.923 -20.927 -6.081 2.845 -0.203 CBF 78L 34 78L FBJ F2 F 0 1 N N N 22.043 -5.945 -20.836 -6.964 3.671 0.398 FBJ 78L 35 78L CBE C28 C 0 1 Y N N 20.074 -4.859 -20.461 -6.421 1.517 -0.437 CBE 78L 36 78L NBK N4 N 0 1 N N N 19.549 -5.973 -19.850 -7.678 1.037 -0.050 NBK 78L 37 78L CBL C29 C 0 1 N N N 18.254 -6.355 -20.007 -7.810 -0.231 0.389 CBL 78L 38 78L OBN O4 O 0 1 N N N 17.432 -5.812 -20.756 -6.853 -0.983 0.372 OBN 78L 39 78L CBM C30 C 0 1 Y N N 17.849 -7.431 -19.323 -9.105 -0.704 0.885 CBM 78L 40 78L SBR S1 S 0 1 Y N N 16.560 -8.444 -19.773 -10.578 0.253 0.965 SBR 78L 41 78L CBQ C31 C 0 1 Y N N 16.705 -9.427 -18.464 -11.450 -1.059 1.620 CBQ 78L 42 78L CBP C32 C 0 1 Y N N 17.701 -8.959 -17.698 -10.665 -2.133 1.760 CBP 78L 43 78L CBO C33 C 0 1 Y N N 18.323 -7.870 -18.158 -9.363 -1.961 1.354 CBO 78L 44 78L H1 H1 H 0 1 N N N 20.874 10.286 -30.660 11.493 1.044 -1.813 H1 78L 45 78L H2 H2 H 0 1 N N N 19.560 11.466 -30.988 12.119 -0.255 -0.768 H2 78L 46 78L H3 H3 H 0 1 N N N 21.235 11.060 -28.538 13.788 1.546 -0.950 H3 78L 47 78L H4 H4 H 0 1 N N N 20.561 12.566 -29.249 12.586 2.740 -0.404 H4 78L 48 78L H5 H5 H 0 1 N N N 17.613 12.235 -29.005 12.436 1.278 2.941 H5 78L 49 78L H6 H6 H 0 1 N N N 17.251 11.287 -27.523 11.779 2.581 1.921 H6 78L 50 78L H7 H7 H 0 1 N N N 16.962 10.253 -29.968 11.314 -0.414 1.549 H7 78L 51 78L H8 H8 H 0 1 N N N 17.503 9.267 -28.568 10.122 0.772 2.133 H8 78L 52 78L H10 H10 H 0 1 N N N 19.166 7.562 -29.706 9.316 0.285 -1.413 H10 78L 53 78L H11 H11 H 0 1 N N N 20.642 8.458 -30.202 9.726 -0.940 -0.188 H11 78L 54 78L H12 H12 H 0 1 N N N 21.185 8.447 -27.949 8.416 0.315 1.503 H12 78L 55 78L H13 H13 H 0 1 N N N 19.941 9.733 -27.791 8.007 1.539 0.278 H13 78L 56 78L H14 H14 H 0 1 N N N 18.606 8.169 -26.607 7.244 -0.996 -0.706 H14 78L 57 78L H15 H15 H 0 1 N N N 19.770 3.884 -26.989 3.346 -0.126 1.465 H15 78L 58 78L H16 H16 H 0 1 N N N 17.415 7.204 -25.663 5.919 -2.081 -1.359 H16 78L 59 78L H17 H17 H 0 1 N N N 16.123 5.654 -24.261 4.037 -3.466 -2.124 H17 78L 60 78L H18 H18 H 0 1 N N N 15.695 3.738 -23.447 1.871 -4.227 -1.852 H18 78L 61 78L H19 H19 H 0 1 N N N 16.040 2.261 -24.409 0.984 -3.843 -0.369 H19 78L 62 78L H20 H20 H 0 1 N N N 18.266 3.501 -22.664 1.007 -2.123 -2.845 H20 78L 63 78L H21 H21 H 0 1 N N N 17.030 2.454 -21.888 -0.224 -3.338 -2.484 H21 78L 64 78L H22 H22 H 0 1 N N N 18.205 0.840 -21.226 -1.605 -1.453 -2.941 H22 78L 65 78L H23 H23 H 0 1 N N N 19.805 -0.232 -25.687 -0.737 0.130 1.623 H23 78L 66 78L H24 H24 H 0 1 N N N 20.112 -1.889 -23.878 -2.684 0.966 0.412 H24 78L 67 78L H25 H25 H 0 1 N N N 18.910 -1.081 -20.512 -3.480 0.036 -2.988 H25 78L 68 78L H26 H26 H 0 1 N N N 18.425 -3.527 -20.246 -5.776 -0.364 -1.238 H26 78L 69 78L H27 H27 H 0 1 N N N 23.031 -3.968 -21.860 -4.573 4.349 -0.394 H27 78L 70 78L H28 H28 H 0 1 N N N 20.144 -6.525 -19.266 -8.454 1.616 -0.098 H28 78L 71 78L H29 H29 H 0 1 N N N 16.102 -10.299 -18.257 -12.496 -1.026 1.887 H29 78L 72 78L H30 H30 H 0 1 N N N 17.982 -9.432 -16.769 -11.029 -3.069 2.160 H30 78L 73 78L H31 H31 H 0 1 N N N 19.136 -7.390 -17.634 -8.618 -2.741 1.404 H31 78L 74 # 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 78L CAW NAV SING N N 1 78L CAW CAX SING N N 2 78L NAV CAU SING N N 3 78L NAV CBA SING N N 4 78L CAU CAT SING N N 5 78L CBA CAZ SING N N 6 78L CAX OAY SING N N 7 78L CAZ OAY SING N N 8 78L CAT NAR SING N N 9 78L OAS CAQ DOUB N N 10 78L CAQ NAR SING N N 11 78L CAQ CAM SING N N 12 78L OAP CAG DOUB N N 13 78L CAM CAL DOUB Y N 14 78L CAM CAN SING Y N 15 78L CAL CAA SING Y N 16 78L CAN CAO DOUB Y N 17 78L CAG CAA SING N N 18 78L CAG CAF SING N N 19 78L CAA CAB DOUB Y N 20 78L CAO CAB SING Y N 21 78L CAB CAC SING N N 22 78L CAK CAF DOUB Y N 23 78L CAK CAJ SING Y N 24 78L CAF CAE SING Y N 25 78L CAC CAD SING N N 26 78L CAJ CAI DOUB Y N 27 78L CAE CAD SING N N 28 78L CAE CAH DOUB Y N 29 78L CAI CAH SING Y N 30 78L CAI NBB SING N N 31 78L FBI CBH SING N N 32 78L CBH CBG DOUB Y N 33 78L CBH CBC SING Y N 34 78L CBG CBF SING Y N 35 78L NBB CBC SING N N 36 78L CBC CBD DOUB Y N 37 78L CBF FBJ SING N N 38 78L CBF CBE DOUB Y N 39 78L OBN CBL DOUB N N 40 78L CBD CBE SING Y N 41 78L CBE NBK SING N N 42 78L CBL NBK SING N N 43 78L CBL CBM SING N N 44 78L SBR CBM SING Y N 45 78L SBR CBQ SING Y N 46 78L CBM CBO DOUB Y N 47 78L CBQ CBP DOUB Y N 48 78L CBO CBP SING Y N 49 78L CAW H1 SING N N 50 78L CAW H2 SING N N 51 78L CAX H3 SING N N 52 78L CAX H4 SING N N 53 78L CAZ H5 SING N N 54 78L CAZ H6 SING N N 55 78L CBA H7 SING N N 56 78L CBA H8 SING N N 57 78L CAU H10 SING N N 58 78L CAU H11 SING N N 59 78L CAT H12 SING N N 60 78L CAT H13 SING N N 61 78L NAR H14 SING N N 62 78L CAL H15 SING N N 63 78L CAN H16 SING N N 64 78L CAO H17 SING N N 65 78L CAC H18 SING N N 66 78L CAC H19 SING N N 67 78L CAD H20 SING N N 68 78L CAD H21 SING N N 69 78L CAH H22 SING N N 70 78L CAK H23 SING N N 71 78L CAJ H24 SING N N 72 78L NBB H25 SING N N 73 78L CBD H26 SING N N 74 78L CBG H27 SING N N 75 78L NBK H28 SING N N 76 78L CBQ H29 SING N N 77 78L CBP H30 SING N N 78 78L CBO H31 SING N N 79 # 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 78L InChI InChI 1.03 "InChI=1S/C33H30F2N4O4S/c34-26-18-27(35)29(38-33(42)30-2-1-15-44-30)19-28(26)37-23-7-8-24-21(16-23)5-3-20-4-6-22(17-25(20)31(24)40)32(41)36-9-10-39-11-13-43-14-12-39/h1-2,4,6-8,15-19,37H,3,5,9-14H2,(H,36,41)(H,38,42)" 78L InChIKey InChI 1.03 KAMAPKIQUKEGQC-UHFFFAOYSA-N 78L SMILES_CANONICAL CACTVS 3.385 "Fc1cc(F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6sccc6" 78L SMILES CACTVS 3.385 "Fc1cc(F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6sccc6" 78L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6" 78L SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6" # 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 78L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-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 78L "Create component" 2016-09-13 EBI 78L "Initial release" 2017-04-19 RCSB #