data_8FV # _chem_comp.id 8FV _chem_comp.name "7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-02 _chem_comp.pdbx_modified_date 2017-05-12 _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 435.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FV _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 5UOO _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 8FV C1 C1 C 0 1 N N N 14.414 -3.348 5.742 4.523 -0.554 2.765 C1 8FV 1 8FV C2 C2 C 0 1 Y N N 14.613 -4.790 5.613 5.079 -0.428 1.370 C2 8FV 2 8FV C3 C3 C 0 1 Y N N 15.576 -5.643 6.047 4.391 -0.080 0.242 C3 8FV 3 8FV C25 C4 C 0 1 Y N N 15.167 -6.947 5.565 5.382 -0.113 -0.780 C25 8FV 4 8FV C26 C5 C 0 1 N N N 15.878 -8.229 5.749 5.182 0.189 -2.243 C26 8FV 5 8FV N4 N1 N 0 1 Y N N 21.837 -2.546 8.130 -1.896 3.707 0.024 N4 8FV 6 8FV C5 C6 C 0 1 Y N N 16.900 -5.935 8.116 2.021 -0.759 -0.156 C5 8FV 7 8FV C6 C7 C 0 1 N N N 16.195 -7.702 9.665 1.437 -3.027 -0.567 C6 8FV 8 8FV C7 C8 C 0 1 Y N N 17.983 -5.581 8.946 0.682 -0.452 -0.277 C7 8FV 9 8FV C8 C9 C 0 1 Y N N 18.884 -4.624 8.480 0.254 0.868 -0.133 C8 8FV 10 8FV C11 C10 C 0 1 Y N N 20.093 -4.088 9.022 -1.062 1.518 -0.200 C11 8FV 11 8FV C10 C11 C 0 1 Y N N 20.636 -3.212 8.020 -0.846 2.890 0.032 C10 8FV 12 8FV C9 C12 C 0 1 Y N N 18.720 -4.036 7.196 1.183 1.886 0.137 C9 8FV 13 8FV C12 C13 C 0 1 Y N N 20.830 -4.215 10.219 -2.371 1.072 -0.429 C12 8FV 14 8FV C15 C14 C 0 1 Y N N 18.139 -3.658 11.618 -4.269 -0.452 1.169 C15 8FV 15 8FV C16 C15 C 0 1 Y N N 16.928 -3.542 12.207 -5.156 -1.172 1.913 C16 8FV 16 8FV C20 C16 C 0 1 Y N N 20.617 -6.808 12.941 -2.298 -2.393 -1.908 C20 8FV 17 8FV C19 C17 C 0 1 Y N N 18.646 -5.557 13.092 -3.814 -2.442 -0.161 C19 8FV 18 8FV C18 C18 C 0 1 Y N N 17.360 -5.399 13.708 -4.736 -3.152 0.628 C18 8FV 19 8FV C17 C19 C 0 1 Y N N 16.513 -4.415 13.260 -5.387 -2.519 1.642 C17 8FV 20 8FV C21 C20 C 0 1 Y N N 21.105 -6.004 11.853 -2.011 -1.048 -1.702 C21 8FV 21 8FV N5 N2 N 0 1 Y N N 14.009 -6.807 4.905 6.493 -0.457 -0.199 N5 8FV 22 8FV O2 O1 O 0 1 Y N N 13.663 -5.495 4.923 6.348 -0.629 0.988 O2 8FV 23 8FV C4 C21 C 0 1 Y N N 16.733 -5.322 6.843 2.951 0.254 0.112 C4 8FV 24 8FV C24 C22 C 0 1 Y N N 17.656 -4.365 6.368 2.530 1.570 0.257 C24 8FV 25 8FV N1 N3 N 0 1 Y N N 19.799 -3.166 6.928 0.498 3.089 0.230 N1 8FV 26 8FV C22 C23 C 0 1 Y N N 22.483 -2.819 9.313 -3.110 3.245 -0.197 C22 8FV 27 8FV C23 C24 C 0 1 N N N 23.867 -2.240 9.437 -4.263 4.215 -0.196 C23 8FV 28 8FV N3 N4 N 0 1 Y N N 22.041 -3.597 10.369 -3.357 1.970 -0.418 N3 8FV 29 8FV O1 O2 O 0 1 N N N 15.956 -6.889 8.522 2.439 -2.046 -0.296 O1 8FV 30 8FV C13 C25 C 0 1 Y N N 20.333 -4.963 11.394 -2.651 -0.359 -0.679 C13 8FV 31 8FV N2 N5 N 0 1 Y N N 19.451 -6.620 13.553 -3.161 -3.040 -1.162 N2 8FV 32 8FV C14 C26 C 0 1 Y N N 19.049 -4.687 12.023 -3.581 -1.073 0.119 C14 8FV 33 8FV H3 H1 H 0 1 N N N 13.482 -3.059 5.234 4.175 -1.574 2.927 H3 8FV 34 8FV H1 H2 H 0 1 N N N 14.349 -3.081 6.807 5.302 -0.317 3.490 H1 8FV 35 8FV H2 H3 H 0 1 N N N 15.262 -2.818 5.282 3.690 0.139 2.888 H2 8FV 36 8FV H20 H4 H 0 1 N N N 15.310 -9.037 5.263 5.349 1.252 -2.420 H20 8FV 37 8FV H19 H5 H 0 1 N N N 16.879 -8.161 5.297 5.889 -0.393 -2.834 H19 8FV 38 8FV H21 H6 H 0 1 N N N 15.975 -8.444 6.824 4.165 -0.072 -2.532 H21 8FV 39 8FV H6 H7 H 0 1 N N N 15.343 -8.381 9.817 0.713 -3.042 0.247 H6 8FV 40 8FV H5 H8 H 0 1 N N N 17.111 -8.291 9.511 0.930 -2.781 -1.500 H5 8FV 41 8FV H4 H9 H 0 1 N N N 16.316 -7.062 10.551 1.904 -4.008 -0.655 H4 8FV 42 8FV H7 H10 H 0 1 N N N 18.111 -6.038 9.916 -0.035 -1.234 -0.483 H7 8FV 43 8FV H9 H11 H 0 1 N N N 18.423 -2.969 10.836 -4.101 0.592 1.386 H9 8FV 44 8FV H10 H12 H 0 1 N N N 16.254 -2.767 11.872 -5.685 -0.693 2.723 H10 8FV 45 8FV H13 H13 H 0 1 N N N 21.240 -7.620 13.285 -1.796 -2.920 -2.706 H13 8FV 46 8FV H12 H14 H 0 1 N N N 17.060 -6.048 14.517 -4.927 -4.197 0.430 H12 8FV 47 8FV H11 H15 H 0 1 N N N 15.535 -4.301 13.703 -6.094 -3.069 2.245 H11 8FV 48 8FV H14 H16 H 0 1 N N N 22.064 -6.215 11.403 -1.296 -0.541 -2.332 H14 8FV 49 8FV H18 H17 H 0 1 N N N 17.538 -3.906 5.397 3.250 2.347 0.464 H18 8FV 50 8FV H8 H18 H 0 1 N N N 19.931 -2.619 6.101 0.910 3.949 0.410 H8 8FV 51 8FV H17 H19 H 0 1 N N N 24.115 -1.683 8.521 -4.415 4.600 -1.205 H17 8FV 52 8FV H15 H20 H 0 1 N N N 23.904 -1.560 10.301 -5.167 3.706 0.139 H15 8FV 53 8FV H16 H21 H 0 1 N N N 24.593 -3.054 9.580 -4.042 5.043 0.479 H16 8FV 54 # 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 8FV N5 O2 SING Y N 1 8FV N5 C25 DOUB Y N 2 8FV O2 C2 SING Y N 3 8FV C25 C26 SING N N 4 8FV C25 C3 SING Y N 5 8FV C2 C1 SING N N 6 8FV C2 C3 DOUB Y N 7 8FV C3 C4 SING N N 8 8FV C24 C4 DOUB Y N 9 8FV C24 C9 SING Y N 10 8FV C4 C5 SING Y N 11 8FV N1 C9 SING Y N 12 8FV N1 C10 SING Y N 13 8FV C9 C8 DOUB Y N 14 8FV C10 N4 DOUB Y N 15 8FV C10 C11 SING Y N 16 8FV C5 O1 SING N N 17 8FV C5 C7 DOUB Y N 18 8FV N4 C22 SING Y N 19 8FV C8 C7 SING Y N 20 8FV C8 C11 SING Y N 21 8FV O1 C6 SING N N 22 8FV C11 C12 DOUB Y N 23 8FV C22 C23 SING N N 24 8FV C22 N3 DOUB Y N 25 8FV C12 N3 SING Y N 26 8FV C12 C13 SING N N 27 8FV C13 C21 DOUB Y N 28 8FV C13 C14 SING Y N 29 8FV C15 C14 DOUB Y N 30 8FV C15 C16 SING Y N 31 8FV C21 C20 SING Y N 32 8FV C14 C19 SING Y N 33 8FV C16 C17 DOUB Y N 34 8FV C20 N2 DOUB Y N 35 8FV C19 N2 SING Y N 36 8FV C19 C18 DOUB Y N 37 8FV C17 C18 SING Y N 38 8FV C1 H3 SING N N 39 8FV C1 H1 SING N N 40 8FV C1 H2 SING N N 41 8FV C26 H20 SING N N 42 8FV C26 H19 SING N N 43 8FV C26 H21 SING N N 44 8FV C6 H6 SING N N 45 8FV C6 H5 SING N N 46 8FV C6 H4 SING N N 47 8FV C7 H7 SING N N 48 8FV C15 H9 SING N N 49 8FV C16 H10 SING N N 50 8FV C20 H13 SING N N 51 8FV C18 H12 SING N N 52 8FV C17 H11 SING N N 53 8FV C21 H14 SING N N 54 8FV C24 H18 SING N N 55 8FV N1 H8 SING N N 56 8FV C23 H17 SING N N 57 8FV C23 H15 SING N N 58 8FV C23 H16 SING N N 59 # 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 8FV SMILES ACDLabs 12.01 "Cc6c(c3c(OC)cc2c1c(nc(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6" 8FV InChI InChI 1.03 "InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)" 8FV InChIKey InChI 1.03 AEANZCXROGPSBY-UHFFFAOYSA-N 8FV SMILES_CANONICAL CACTVS 3.385 "COc1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)cc1c6c(C)onc6C" 8FV SMILES CACTVS 3.385 "COc1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)cc1c6c(C)onc6C" 8FV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]3)C)c5ccnc6c5cccc6" 8FV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]3)C)c5ccnc6c5cccc6" # 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 8FV "SYSTEMATIC NAME" ACDLabs 12.01 "7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole" 8FV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(6-methoxy-2-methyl-4-quinolin-4-yl-9~{H}-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8FV "Create component" 2017-02-02 RCSB 8FV "Initial release" 2017-05-17 RCSB #