data_79Q # _chem_comp.id 79Q _chem_comp.name "3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H33 F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-19 _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 592.659 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79Q _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 5TCO _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 79Q CAY C1 C 0 1 N N N 22.621 10.703 -29.018 11.610 -1.703 0.665 CAY 79Q 1 79Q CAT C2 C 0 1 N N N 22.118 10.845 -30.358 12.709 -2.479 -0.066 CAT 79Q 2 79Q OBD O1 O 0 1 N N N 20.792 11.509 -30.321 12.244 -3.801 -0.350 OBD 79Q 3 79Q CAU C3 C 0 1 N N N 19.747 10.768 -29.734 11.058 -3.835 -1.149 CAU 79Q 4 79Q CAZ C4 C 0 1 N N N 20.355 10.066 -28.490 9.943 -3.073 -0.429 CAZ 79Q 5 79Q NBR N1 N 0 1 N N N 21.511 10.851 -28.092 10.391 -1.700 -0.156 NBR 79Q 6 79Q CAX C5 C 0 1 N N N 22.002 10.441 -26.747 9.327 -0.916 0.485 CAX 79Q 7 79Q CAS C6 C 0 1 N N N 21.344 9.147 -26.148 8.171 -0.725 -0.499 CAS 79Q 8 79Q NBA N2 N 0 1 N N N 21.767 7.994 -27.007 7.110 0.057 0.140 NBA 79Q 9 79Q CBE C7 C 0 1 N N N 21.335 6.706 -27.120 5.985 0.351 -0.542 CBE 79Q 10 79Q OAA O2 O 0 1 N N N 21.955 6.000 -27.906 5.851 -0.033 -1.687 OAA 79Q 11 79Q CBL C8 C 0 1 Y N N 20.348 6.094 -26.270 4.914 1.140 0.103 CBL 79Q 12 79Q CAR C9 C 0 1 Y N N 20.350 4.679 -26.208 3.748 1.446 -0.600 CAR 79Q 13 79Q CBQ C10 C 0 1 Y N N 19.441 3.962 -25.407 2.757 2.191 0.034 CBQ 79Q 14 79Q CBG C11 C 0 1 N N N 19.550 2.552 -25.407 1.512 2.562 -0.665 CBG 79Q 15 79Q OAC O3 O 0 1 N N N 19.809 1.985 -26.471 1.573 3.268 -1.654 OAC 79Q 16 79Q CAM C12 C 0 1 Y N N 19.399 6.772 -25.480 5.062 1.578 1.422 CAM 79Q 17 79Q CAN C13 C 0 1 Y N N 18.500 6.070 -24.678 4.065 2.312 2.033 CAN 79Q 18 79Q CBM C14 C 0 1 Y N N 18.528 4.666 -24.658 2.908 2.619 1.334 CBM 79Q 19 79Q CAV C15 C 0 1 N N N 17.642 4.060 -23.803 1.816 3.401 1.998 CAV 79Q 20 79Q CAW C16 C 0 1 N N N 18.562 3.602 -22.648 0.605 2.572 2.329 CAW 79Q 21 79Q CBN C17 C 0 1 Y N N 19.216 2.348 -22.917 -0.180 2.083 1.139 CBN 79Q 22 79Q CAP C18 C 0 1 Y N N 19.418 1.566 -21.752 -1.427 1.575 1.459 CAP 79Q 23 79Q CBP C19 C 0 1 Y N N 19.630 1.841 -24.163 0.200 2.098 -0.194 CBP 79Q 24 79Q CAO C20 C 0 1 Y N N 20.268 0.566 -24.214 -0.690 1.644 -1.189 CAO 79Q 25 79Q CAK C21 C 0 1 Y N N 20.487 -0.202 -23.069 -1.919 1.160 -0.860 CAK 79Q 26 79Q CBH C22 C 0 1 Y N N 20.054 0.291 -21.825 -2.295 1.114 0.482 CBH 79Q 27 79Q NBC N3 N 0 1 N N N 20.219 -0.378 -20.642 -3.538 0.606 0.839 NBC 79Q 28 79Q CBI C23 C 0 1 Y N N 20.969 -1.485 -20.439 -4.640 0.800 0.000 CBI 79Q 29 79Q CAQ C24 C 0 1 Y N N 20.440 -2.382 -19.528 -5.708 -0.085 0.042 CAQ 79Q 30 79Q CAJ C25 C 0 1 Y N N 22.235 -1.773 -20.970 -4.668 1.881 -0.872 CAJ 79Q 31 79Q CAL C26 C 0 1 Y N N 22.902 -2.961 -20.637 -5.756 2.074 -1.701 CAL 79Q 32 79Q CBJ C27 C 0 1 Y N N 22.338 -3.844 -19.720 -6.820 1.191 -1.667 CBJ 79Q 33 79Q FAD F1 F 0 1 N N N 22.994 -4.956 -19.403 -7.883 1.382 -2.479 FAD 79Q 34 79Q CBO C28 C 0 1 Y N N 21.089 -3.563 -19.165 -6.799 0.109 -0.792 CBO 79Q 35 79Q NBB N4 N 0 1 N N N 20.574 -4.463 -18.292 -7.879 -0.781 -0.753 NBB 79Q 36 79Q CBF C29 C 0 1 N N N 19.263 -4.832 -18.305 -8.242 -1.349 0.414 CBF 79Q 37 79Q OAB O4 O 0 1 N N N 18.473 -4.483 -19.160 -7.586 -1.148 1.418 OAB 79Q 38 79Q CBK C30 C 0 1 Y N N 18.842 -5.757 -17.306 -9.438 -2.216 0.474 CBK 79Q 39 79Q CAH C31 C 0 1 Y N N 19.149 -5.568 -15.936 -9.817 -2.805 1.681 CAH 79Q 40 79Q CAF C32 C 0 1 Y N N 18.719 -6.472 -14.935 -10.934 -3.613 1.730 CAF 79Q 41 79Q CAE C33 C 0 1 Y N N 18.016 -7.588 -15.314 -11.679 -3.839 0.586 CAE 79Q 42 79Q CAG C34 C 0 1 Y N N 17.731 -7.816 -16.644 -11.308 -3.258 -0.614 CAG 79Q 43 79Q CAI C35 C 0 1 Y N N 18.133 -6.912 -17.647 -10.197 -2.444 -0.675 CAI 79Q 44 79Q H1 H1 H 0 1 N N N 23.076 9.709 -28.896 11.403 -2.181 1.623 H1 79Q 45 79Q H2 H2 H 0 1 N N N 23.375 11.479 -28.820 11.939 -0.678 0.834 H2 79Q 46 79Q H3 H3 H 0 1 N N N 22.018 9.851 -30.819 12.955 -1.971 -0.999 H3 79Q 47 79Q H4 H4 H 0 1 N N N 22.817 11.455 -30.949 13.597 -2.533 0.564 H4 79Q 48 79Q H5 H5 H 0 1 N N N 18.929 11.438 -29.431 11.255 -3.366 -2.113 H5 79Q 49 79Q H6 H6 H 0 1 N N N 19.365 10.020 -30.444 10.752 -4.870 -1.302 H6 79Q 50 79Q H7 H7 H 0 1 N N N 19.618 10.035 -27.674 9.054 -3.047 -1.059 H7 79Q 51 79Q H8 H8 H 0 1 N N N 20.662 9.041 -28.745 9.708 -3.572 0.511 H8 79Q 52 79Q H10 H10 H 0 1 N N N 23.085 10.266 -26.821 8.969 -1.444 1.368 H10 79Q 53 79Q H11 H11 H 0 1 N N N 21.812 11.271 -26.050 9.719 0.058 0.777 H11 79Q 54 79Q H12 H12 H 0 1 N N N 20.248 9.242 -26.159 8.529 -0.197 -1.383 H12 79Q 55 79Q H13 H13 H 0 1 N N N 21.689 8.993 -25.115 7.779 -1.699 -0.792 H13 79Q 56 79Q H14 H14 H 0 1 N N N 22.522 8.215 -27.625 7.216 0.363 1.054 H14 79Q 57 79Q H15 H15 H 0 1 N N N 21.073 4.132 -26.795 3.616 1.111 -1.618 H15 79Q 58 79Q H16 H16 H 0 1 N N N 19.367 7.851 -25.496 5.963 1.340 1.967 H16 79Q 59 79Q H17 H17 H 0 1 N N N 17.783 6.605 -24.073 4.186 2.646 3.053 H17 79Q 60 79Q H18 H18 H 0 1 N N N 16.881 4.770 -23.448 2.206 3.834 2.919 H18 79Q 61 79Q H19 H19 H 0 1 N N N 17.148 3.202 -24.283 1.514 4.212 1.335 H19 79Q 62 79Q H20 H20 H 0 1 N N N 19.331 4.371 -22.486 0.930 1.705 2.905 H20 79Q 63 79Q H21 H21 H 0 1 N N N 17.955 3.493 -21.737 -0.059 3.168 2.954 H21 79Q 64 79Q H22 H22 H 0 1 N N N 19.086 1.941 -20.795 -1.730 1.536 2.494 H22 79Q 65 79Q H23 H23 H 0 1 N N N 20.592 0.182 -25.170 -0.392 1.681 -2.226 H23 79Q 66 79Q H24 H24 H 0 1 N N N 20.981 -1.160 -23.137 -2.594 0.816 -1.629 H24 79Q 67 79Q H25 H25 H 0 1 N N N 19.736 -0.011 -19.847 -3.641 0.118 1.671 H25 79Q 68 79Q H26 H26 H 0 1 N N N 19.484 -2.159 -19.078 -5.689 -0.924 0.721 H26 79Q 69 79Q H27 H27 H 0 1 N N N 22.702 -1.071 -21.644 -3.839 2.572 -0.901 H27 79Q 70 79Q H28 H28 H 0 1 N N N 23.854 -3.191 -21.092 -5.777 2.916 -2.377 H28 79Q 71 79Q H29 H29 H 0 1 N N N 21.181 -4.873 -17.611 -8.365 -0.989 -1.566 H29 79Q 72 79Q H30 H30 H 0 1 N N N 19.730 -4.706 -15.646 -9.236 -2.630 2.575 H30 79Q 73 79Q H31 H31 H 0 1 N N N 18.940 -6.287 -13.894 -11.228 -4.069 2.664 H31 79Q 74 79Q H32 H32 H 0 1 N N N 17.684 -8.292 -14.566 -12.552 -4.472 0.630 H32 79Q 75 79Q H33 H33 H 0 1 N N N 17.188 -8.707 -16.923 -11.894 -3.439 -1.503 H33 79Q 76 79Q H34 H34 H 0 1 N N N 17.893 -7.112 -18.681 -9.911 -1.987 -1.611 H34 79Q 77 # 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 79Q CAT OBD SING N N 1 79Q CAT CAY SING N N 2 79Q OBD CAU SING N N 3 79Q CAU CAZ SING N N 4 79Q CAY NBR SING N N 5 79Q CAZ NBR SING N N 6 79Q NBR CAX SING N N 7 79Q OAA CBE DOUB N N 8 79Q CBE NBA SING N N 9 79Q CBE CBL SING N N 10 79Q NBA CAS SING N N 11 79Q CAX CAS SING N N 12 79Q OAC CBG DOUB N N 13 79Q CBL CAR DOUB Y N 14 79Q CBL CAM SING Y N 15 79Q CAR CBQ SING Y N 16 79Q CAM CAN DOUB Y N 17 79Q CBG CBQ SING N N 18 79Q CBG CBP SING N N 19 79Q CBQ CBM DOUB Y N 20 79Q CAN CBM SING Y N 21 79Q CBM CAV SING N N 22 79Q CAO CBP DOUB Y N 23 79Q CAO CAK SING Y N 24 79Q CBP CBN SING Y N 25 79Q CAV CAW SING N N 26 79Q CAK CBH DOUB Y N 27 79Q CBN CAW SING N N 28 79Q CBN CAP DOUB Y N 29 79Q CBH CAP SING Y N 30 79Q CBH NBC SING N N 31 79Q CAJ CAL DOUB Y N 32 79Q CAJ CBI SING Y N 33 79Q NBC CBI SING N N 34 79Q CAL CBJ SING Y N 35 79Q CBI CAQ DOUB Y N 36 79Q CBJ FAD SING N N 37 79Q CBJ CBO DOUB Y N 38 79Q CAQ CBO SING Y N 39 79Q CBO NBB SING N N 40 79Q OAB CBF DOUB N N 41 79Q CBF NBB SING N N 42 79Q CBF CBK SING N N 43 79Q CAI CBK DOUB Y N 44 79Q CAI CAG SING Y N 45 79Q CBK CAH SING Y N 46 79Q CAG CAE DOUB Y N 47 79Q CAH CAF DOUB Y N 48 79Q CAE CAF SING Y N 49 79Q CAY H1 SING N N 50 79Q CAY H2 SING N N 51 79Q CAT H3 SING N N 52 79Q CAT H4 SING N N 53 79Q CAU H5 SING N N 54 79Q CAU H6 SING N N 55 79Q CAZ H7 SING N N 56 79Q CAZ H8 SING N N 57 79Q CAX H10 SING N N 58 79Q CAX H11 SING N N 59 79Q CAS H12 SING N N 60 79Q CAS H13 SING N N 61 79Q NBA H14 SING N N 62 79Q CAR H15 SING N N 63 79Q CAM H16 SING N N 64 79Q CAN H17 SING N N 65 79Q CAV H18 SING N N 66 79Q CAV H19 SING N N 67 79Q CAW H20 SING N N 68 79Q CAW H21 SING N N 69 79Q CAP H22 SING N N 70 79Q CAO H23 SING N N 71 79Q CAK H24 SING N N 72 79Q NBC H25 SING N N 73 79Q CAQ H26 SING N N 74 79Q CAJ H27 SING N N 75 79Q CAL H28 SING N N 76 79Q NBB H29 SING N N 77 79Q CAH H30 SING N N 78 79Q CAF H31 SING N N 79 79Q CAE H32 SING N N 80 79Q CAG H33 SING N N 81 79Q CAI H34 SING N N 82 # 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 79Q InChI InChI 1.03 "InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)" 79Q InChIKey InChI 1.03 JWZSSEWMVYKYKW-UHFFFAOYSA-N 79Q SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6" 79Q SMILES CACTVS 3.385 "Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6" 79Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6" 79Q SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)C(=O)Nc2cc(ccc2F)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 79Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-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 79Q "Create component" 2016-09-19 EBI 79Q "Initial release" 2017-04-19 RCSB #