data_6MV # _chem_comp.id 6MV _chem_comp.name "4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H23 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-09 _chem_comp.pdbx_modified_date 2016-08-24 _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 506.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MV _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 5JRS _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 6MV C13 C1 C 0 1 Y N N 11.135 10.875 1.657 -0.655 -1.123 0.840 C13 6MV 1 6MV C17 C2 C 0 1 N N N 11.041 14.152 -0.345 -1.158 -4.834 0.373 C17 6MV 2 6MV C19 C3 C 0 1 N N N 11.557 14.111 -1.776 -0.476 -5.253 -0.931 C19 6MV 3 6MV C20 C4 C 0 1 N N N 11.341 15.495 0.300 -0.256 -5.187 1.557 C20 6MV 4 6MV C21 C5 C 0 1 Y N N 11.058 7.839 4.696 -0.437 2.684 2.402 C21 6MV 5 6MV C22 C6 C 0 1 Y N N 9.862 7.139 4.802 0.809 2.817 2.980 C22 6MV 6 6MV C23 C7 C 0 1 Y N N 9.241 6.612 3.678 1.944 2.445 2.284 C23 6MV 7 6MV C24 C8 C 0 1 Y N N 9.830 6.790 2.428 1.839 1.934 0.997 C24 6MV 8 6MV C11 C9 C 0 1 Y N N 11.565 12.971 0.478 -1.406 -3.347 0.355 C11 6MV 9 6MV C12 C10 C 0 1 Y N N 10.697 11.956 0.898 -0.440 -2.484 0.851 C12 6MV 10 6MV C34 C11 C 0 1 Y N N 7.357 4.482 -1.983 6.423 0.674 -1.873 C34 6MV 11 6MV C33 C12 C 0 1 N N N 8.629 7.178 0.324 3.458 0.292 0.398 C33 6MV 12 6MV C1 C13 C 0 1 Y N N 14.616 10.358 2.762 -3.649 0.610 -0.415 C1 6MV 13 6MV C2 C14 C 0 1 Y N N 13.301 9.836 2.760 -2.386 0.747 0.174 C2 6MV 14 6MV C3 C15 C 0 1 Y N N 13.038 8.620 3.428 -1.891 2.022 0.488 C3 6MV 15 6MV C4 C16 C 0 1 Y N N 14.095 7.971 4.083 -2.659 3.152 0.214 C4 6MV 16 6MV C5 C17 C 0 1 Y N N 15.381 8.495 4.075 -3.903 3.023 -0.365 C5 6MV 17 6MV C6 C18 C 0 1 Y N N 15.673 9.689 3.409 -4.411 1.763 -0.683 C6 6MV 18 6MV N7 N1 N 0 1 Y N N 14.632 11.538 2.044 -3.894 -0.729 -0.619 N7 6MV 19 6MV C8 C19 C 0 1 Y N N 13.356 11.806 1.577 -2.822 -1.487 -0.179 C8 6MV 20 6MV C9 C20 C 0 1 Y N N 12.485 10.782 2.000 -1.847 -0.615 0.328 C9 6MV 21 6MV C10 C21 C 0 1 Y N N 12.912 12.894 0.822 -2.589 -2.858 -0.154 C10 6MV 22 6MV C14 C22 C 0 1 N N N 17.035 10.296 3.468 -5.742 1.639 -1.303 C14 6MV 23 6MV O15 O1 O 0 1 N N N 17.191 11.461 3.130 -6.183 0.540 -1.582 O15 6MV 24 6MV N16 N2 N 0 1 N N N 18.027 9.572 3.996 -6.470 2.743 -1.560 N16 6MV 25 6MV O18 O2 O 0 1 N N N 9.605 14.085 -0.446 -2.404 -5.523 0.502 O18 6MV 26 6MV C25 C23 C 0 1 Y N N 11.064 7.478 2.329 0.590 1.796 0.405 C25 6MV 27 6MV C26 C24 C 0 1 Y N N 11.681 7.992 3.460 -0.556 2.166 1.112 C26 6MV 28 6MV F27 F1 F 0 1 N N N 11.630 7.648 1.121 0.484 1.299 -0.847 F27 6MV 29 6MV N28 N3 N 0 1 N N N 9.178 6.283 1.248 2.992 1.559 0.295 N28 6MV 30 6MV C29 C25 C 0 1 N N N 9.104 4.923 1.069 3.634 2.471 -0.483 C29 6MV 31 6MV N30 N4 N 0 1 N N N 8.564 4.313 0.078 4.707 2.200 -1.163 N30 6MV 32 6MV C31 C26 C 0 1 Y N N 7.975 5.111 -0.899 5.269 0.966 -1.142 C31 6MV 33 6MV C32 C27 C 0 1 Y N N 7.981 6.512 -0.826 4.671 -0.047 -0.360 C32 6MV 34 6MV C35 C28 C 0 1 Y N N 6.766 5.240 -2.981 6.957 -0.594 -1.827 C35 6MV 35 6MV C36 C29 C 0 1 Y N N 6.774 6.624 -2.909 6.363 -1.589 -1.061 C36 6MV 36 6MV C37 C30 C 0 1 Y N N 7.378 7.269 -1.836 5.231 -1.322 -0.322 C37 6MV 37 6MV O38 O3 O 0 1 N N N 8.689 8.385 0.466 2.894 -0.534 1.092 O38 6MV 38 6MV H1 H1 H 0 1 N N N 10.437 10.115 1.978 0.097 -0.453 1.230 H1 6MV 39 6MV H2 H2 H 0 1 N N N 12.656 14.159 -1.772 -0.297 -6.328 -0.918 H2 6MV 40 6MV H3 H3 H 0 1 N N N 11.233 13.176 -2.256 -1.119 -5.001 -1.775 H3 6MV 41 6MV H4 H4 H 0 1 N N N 11.155 14.969 -2.335 0.474 -4.727 -1.029 H4 6MV 42 6MV H29 H5 H 0 1 N N N 10.959 15.500 1.332 -0.742 -4.888 2.486 H29 6MV 43 6MV H5 H6 H 0 1 N N N 12.428 15.662 0.311 -0.077 -6.262 1.569 H5 6MV 44 6MV H6 H7 H 0 1 N N N 10.853 16.295 -0.276 0.694 -4.661 1.459 H6 6MV 45 6MV H7 H8 H 0 1 N N N 11.508 8.268 5.579 -1.321 2.975 2.949 H7 6MV 46 6MV H31 H9 H 0 1 N N N 9.409 7.003 5.773 0.897 3.214 3.981 H31 6MV 47 6MV H32 H10 H 0 1 N N N 8.312 6.070 3.771 2.916 2.553 2.743 H32 6MV 48 6MV H8 H11 H 0 1 N N N 9.654 12.014 0.624 0.483 -2.880 1.248 H8 6MV 49 6MV H9 H12 H 0 1 N N N 7.340 3.404 -2.043 6.891 1.438 -2.476 H9 6MV 50 6MV H10 H13 H 0 1 N N N 13.905 7.045 4.604 -2.278 4.133 0.456 H10 6MV 51 6MV H11 H14 H 0 1 N N N 16.170 7.970 4.593 -4.491 3.905 -0.573 H11 6MV 52 6MV H12 H15 H 0 1 N N N 15.438 12.109 1.886 -4.703 -1.091 -1.013 H12 6MV 53 6MV H13 H16 H 0 1 N N N 13.603 13.663 0.510 -3.334 -3.539 -0.538 H13 6MV 54 6MV H14 H17 H 0 1 N N N 18.930 9.981 4.125 -6.119 3.619 -1.337 H14 6MV 55 6MV H15 H18 H 0 1 N N N 17.866 8.622 4.262 -7.347 2.661 -1.968 H15 6MV 56 6MV H16 H19 H 0 1 N N N 9.225 14.107 0.424 -3.027 -5.345 -0.216 H16 6MV 57 6MV H17 H20 H 0 1 N N N 9.544 4.306 1.839 3.231 3.472 -0.539 H17 6MV 58 6MV H18 H21 H 0 1 N N N 6.296 4.749 -3.820 7.844 -0.820 -2.400 H18 6MV 59 6MV H19 H22 H 0 1 N N N 6.308 7.205 -3.691 6.797 -2.577 -1.038 H19 6MV 60 6MV H20 H23 H 0 1 N N N 7.382 8.348 -1.782 4.774 -2.099 0.273 H20 6MV 61 # 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 6MV C35 C36 SING Y N 1 6MV C35 C34 DOUB Y N 2 6MV C36 C37 DOUB Y N 3 6MV C34 C31 SING Y N 4 6MV C37 C32 SING Y N 5 6MV C19 C17 SING N N 6 6MV C31 C32 DOUB Y N 7 6MV C31 N30 SING N N 8 6MV C32 C33 SING N N 9 6MV O18 C17 SING N N 10 6MV C17 C20 SING N N 11 6MV C17 C11 SING N N 12 6MV N30 C29 DOUB N N 13 6MV C33 O38 DOUB N N 14 6MV C33 N28 SING N N 15 6MV C11 C10 DOUB Y N 16 6MV C11 C12 SING Y N 17 6MV C10 C8 SING Y N 18 6MV C12 C13 DOUB Y N 19 6MV C29 N28 SING N N 20 6MV F27 C25 SING N N 21 6MV N28 C24 SING N N 22 6MV C8 C9 DOUB Y N 23 6MV C8 N7 SING Y N 24 6MV C13 C9 SING Y N 25 6MV C9 C2 SING Y N 26 6MV N7 C1 SING Y N 27 6MV C25 C24 DOUB Y N 28 6MV C25 C26 SING Y N 29 6MV C24 C23 SING Y N 30 6MV C2 C1 DOUB Y N 31 6MV C2 C3 SING Y N 32 6MV C1 C6 SING Y N 33 6MV O15 C14 DOUB N N 34 6MV C6 C14 SING N N 35 6MV C6 C5 DOUB Y N 36 6MV C3 C26 SING N N 37 6MV C3 C4 DOUB Y N 38 6MV C26 C21 DOUB Y N 39 6MV C14 N16 SING N N 40 6MV C23 C22 DOUB Y N 41 6MV C5 C4 SING Y N 42 6MV C21 C22 SING Y N 43 6MV C13 H1 SING N N 44 6MV C19 H2 SING N N 45 6MV C19 H3 SING N N 46 6MV C19 H4 SING N N 47 6MV C20 H29 SING N N 48 6MV C20 H5 SING N N 49 6MV C20 H6 SING N N 50 6MV C21 H7 SING N N 51 6MV C22 H31 SING N N 52 6MV C23 H32 SING N N 53 6MV C12 H8 SING N N 54 6MV C34 H9 SING N N 55 6MV C4 H10 SING N N 56 6MV C5 H11 SING N N 57 6MV N7 H12 SING N N 58 6MV C10 H13 SING N N 59 6MV N16 H14 SING N N 60 6MV N16 H15 SING N N 61 6MV O18 H16 SING N N 62 6MV C29 H17 SING N N 63 6MV C35 H18 SING N N 64 6MV C36 H19 SING N N 65 6MV C37 H20 SING N N 66 # 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 6MV SMILES ACDLabs 12.01 "c6c5c1c(c(ccc1c2cccc(c2F)N4C(=O)c3c(cccc3)N=C4)C(N)=O)nc5cc(C(C)(C)O)c6" 6MV InChI InChI 1.03 "InChI=1S/C30H23FN4O3/c1-30(2,38)16-10-11-19-23(14-16)34-27-21(28(32)36)13-12-17(25(19)27)18-7-5-9-24(26(18)31)35-15-33-22-8-4-3-6-20(22)29(35)37/h3-15,34,38H,1-2H3,(H2,32,36)" 6MV InChIKey InChI 1.03 WYDRUGJOWSJDHU-UHFFFAOYSA-N 6MV SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1" 6MV SMILES CACTVS 3.385 "CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1" 6MV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(c1ccc2c(c1)[nH]c3c2c(ccc3C(=O)N)c4cccc(c4F)N5C=Nc6ccccc6C5=O)O" 6MV SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(c1ccc2c(c1)[nH]c3c2c(ccc3C(=O)N)c4cccc(c4F)N5C=Nc6ccccc6C5=O)O" # 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 6MV "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide" 6MV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[2-fluoranyl-3-(4-oxidanylidenequinazolin-3-yl)phenyl]-7-(2-oxidanylpropan-2-yl)-9~{H}-carbazole-1-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 6MV "Create component" 2016-05-09 RCSB 6MV "Initial release" 2016-08-31 RCSB #