data_B5Q # _chem_comp.id B5Q _chem_comp.name "[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-18 _chem_comp.pdbx_modified_date 2018-05-25 _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 409.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5Q _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 6EI5 _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 B5Q C1 C1 C 0 1 Y N N -33.209 -10.422 -26.072 0.605 -1.047 0.502 C1 B5Q 1 B5Q C2 C2 C 0 1 N N N -31.645 -11.058 -24.199 -1.349 0.538 0.325 C2 B5Q 2 B5Q O4 O1 O 0 1 N N N -31.162 -10.041 -23.722 -0.615 1.500 0.436 O4 B5Q 3 B5Q C7 C3 C 0 1 Y N N -32.177 -9.770 -26.789 1.515 0.014 0.519 C7 B5Q 4 B5Q C9 C4 C 0 1 Y N N -34.789 -9.876 -27.891 2.460 -2.624 0.672 C9 B5Q 5 B5Q C11 C5 C 0 1 Y N N -32.458 -9.194 -28.027 2.869 -0.255 0.611 C11 B5Q 6 B5Q C12 C6 C 0 1 Y N N -33.769 -9.266 -28.571 3.330 -1.580 0.687 C12 B5Q 7 B5Q C13 C7 C 0 1 Y N N -35.263 -11.639 -24.757 -1.101 -3.127 0.473 C13 B5Q 8 B5Q C15 C8 C 0 1 Y N N -31.366 -8.522 -28.786 3.842 0.864 0.629 C15 B5Q 9 B5Q C16 C9 C 0 1 N N N -29.542 -12.379 -23.767 -3.371 2.001 0.019 C16 B5Q 10 B5Q C19 C10 C 0 1 Y N N -29.024 -13.685 -24.336 -4.833 1.710 -0.201 C19 B5Q 11 B5Q C20 C11 C 0 1 Y N N -27.764 -14.262 -24.298 -5.917 2.556 -0.364 C20 B5Q 12 B5Q C21 C12 C 0 1 Y N N -27.561 -15.492 -24.894 -7.182 2.033 -0.554 C21 B5Q 13 B5Q C22 C13 C 0 1 Y N N -28.608 -16.154 -25.539 -7.365 0.664 -0.584 C22 B5Q 14 B5Q C24 C14 C 0 1 Y N N -30.338 -9.333 -29.299 3.749 1.856 1.604 C24 B5Q 15 B5Q C27 C15 C 0 1 Y N N -30.257 -6.586 -29.745 5.756 1.971 -0.306 C27 B5Q 16 B5Q C31 C16 C 0 1 N N N -31.279 -5.934 -26.265 4.106 -0.863 -3.528 C31 B5Q 17 B5Q N3 N1 N 0 1 N N N -30.921 -12.204 -24.244 -2.670 0.718 0.125 N3 B5Q 18 B5Q C5 C17 C 0 1 Y N N -33.008 -11.025 -24.794 -0.792 -0.835 0.409 C5 B5Q 19 B5Q C6 C18 C 0 1 Y N N -34.532 -10.475 -26.634 1.079 -2.384 0.574 C6 B5Q 20 B5Q N8 N2 N 0 1 Y N N -34.047 -11.623 -24.200 -1.588 -1.893 0.398 N8 B5Q 21 B5Q N10 N3 N 0 1 Y N N -35.501 -11.097 -25.944 0.191 -3.382 0.555 N10 B5Q 22 B5Q N14 N4 N 0 1 N N N -36.314 -12.251 -24.102 -1.986 -4.190 0.457 N14 B5Q 23 B5Q C17 C19 C 0 1 N N N -31.326 -13.512 -24.807 -3.681 -0.333 -0.028 C17 B5Q 24 B5Q C18 C20 C 0 1 Y N N -30.081 -14.352 -24.951 -5.017 0.342 -0.230 C18 B5Q 25 B5Q C23 C21 C 0 1 Y N N -29.869 -15.583 -25.561 -6.284 -0.181 -0.421 C23 B5Q 26 B5Q C25 C22 C 0 1 Y N N -29.280 -8.779 -30.010 4.657 2.895 1.616 C25 B5Q 27 B5Q C26 C23 C 0 1 Y N N -29.246 -7.406 -30.247 5.659 2.953 0.664 C26 B5Q 28 B5Q C28 C24 C 0 1 Y N N -31.322 -7.122 -29.022 4.857 0.924 -0.324 C28 B5Q 29 B5Q C29 C25 C 0 1 N N N -32.360 -6.141 -28.496 4.965 -0.145 -1.381 C29 B5Q 30 B5Q N30 N5 N 0 1 N N N -32.514 -6.220 -27.026 3.953 0.089 -2.420 N30 B5Q 31 B5Q H1 H1 H 0 1 N N N -31.179 -9.719 -26.380 1.164 1.035 0.460 H1 B5Q 32 B5Q H2 H2 H 0 1 N N N -35.784 -9.900 -28.311 2.830 -3.637 0.727 H2 B5Q 33 B5Q H3 H3 H 0 1 N N N -33.965 -8.831 -29.540 4.390 -1.771 0.759 H3 B5Q 34 B5Q H4 H4 H 0 1 N N N -29.527 -12.416 -22.668 -2.976 2.570 -0.823 H4 B5Q 35 B5Q H5 H5 H 0 1 N N N -28.916 -11.544 -24.114 -3.242 2.570 0.941 H5 B5Q 36 B5Q H6 H6 H 0 1 N N N -26.947 -13.754 -23.806 -5.774 3.626 -0.342 H6 B5Q 37 B5Q H7 H7 H 0 1 N N N -26.582 -15.946 -24.861 -8.026 2.695 -0.680 H7 B5Q 38 B5Q H8 H8 H 0 1 N N N -28.435 -17.106 -26.018 -8.354 0.254 -0.732 H8 B5Q 39 B5Q H9 H9 H 0 1 N N N -30.371 -10.400 -29.138 2.967 1.812 2.347 H9 B5Q 40 B5Q H10 H10 H 0 1 N N N -30.214 -5.521 -29.919 6.543 2.018 -1.044 H10 B5Q 41 B5Q H11 H11 H 0 1 N N N -31.485 -6.015 -25.187 3.991 -1.880 -3.151 H11 B5Q 42 B5Q H12 H12 H 0 1 N N N -30.500 -6.658 -26.545 3.344 -0.667 -4.283 H12 B5Q 43 B5Q H13 H13 H 0 1 N N N -30.933 -4.916 -26.497 5.095 -0.749 -3.971 H13 B5Q 44 B5Q H14 H14 H 0 1 N N N -37.140 -12.184 -24.662 -2.940 -4.026 0.393 H14 B5Q 45 B5Q H15 H15 H 0 1 N N N -36.094 -13.214 -23.946 -1.653 -5.100 0.510 H15 B5Q 46 B5Q H16 H16 H 0 1 N N N -31.797 -13.367 -25.791 -3.444 -0.950 -0.895 H16 B5Q 47 B5Q H17 H17 H 0 1 N N N -32.037 -14.008 -24.130 -3.711 -0.951 0.869 H17 B5Q 48 B5Q H18 H18 H 0 1 N N N -30.686 -16.093 -26.051 -6.428 -1.251 -0.443 H18 B5Q 49 B5Q H19 H19 H 0 1 N N N -28.486 -9.411 -30.378 4.586 3.665 2.370 H19 B5Q 50 B5Q H20 H20 H 0 1 N N N -28.437 -6.977 -30.819 6.368 3.768 0.677 H20 B5Q 51 B5Q H21 H21 H 0 1 N N N -32.050 -5.120 -28.765 5.958 -0.116 -1.828 H21 B5Q 52 B5Q H22 H22 H 0 1 N N N -33.329 -6.366 -28.966 4.800 -1.122 -0.927 H22 B5Q 53 B5Q H23 H23 H 0 1 N N N -33.212 -5.560 -26.749 3.022 0.048 -2.033 H23 B5Q 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 B5Q C26 C25 DOUB Y N 1 B5Q C26 C27 SING Y N 2 B5Q C25 C24 SING Y N 3 B5Q C27 C28 DOUB Y N 4 B5Q C24 C15 DOUB Y N 5 B5Q C28 C15 SING Y N 6 B5Q C28 C29 SING N N 7 B5Q C15 C11 SING N N 8 B5Q C12 C11 DOUB Y N 9 B5Q C12 C9 SING Y N 10 B5Q C29 N30 SING N N 11 B5Q C11 C7 SING Y N 12 B5Q C9 C6 DOUB Y N 13 B5Q N30 C31 SING N N 14 B5Q C7 C1 DOUB Y N 15 B5Q C6 C1 SING Y N 16 B5Q C6 N10 SING Y N 17 B5Q C1 C5 SING Y N 18 B5Q N10 C13 DOUB Y N 19 B5Q C23 C22 DOUB Y N 20 B5Q C23 C18 SING Y N 21 B5Q C22 C21 SING Y N 22 B5Q C18 C17 SING N N 23 B5Q C18 C19 DOUB Y N 24 B5Q C21 C20 DOUB Y N 25 B5Q C17 N3 SING N N 26 B5Q C5 N8 DOUB Y N 27 B5Q C5 C2 SING N N 28 B5Q C13 N8 SING Y N 29 B5Q C13 N14 SING N N 30 B5Q C19 C20 SING Y N 31 B5Q C19 C16 SING N N 32 B5Q N3 C2 SING N N 33 B5Q N3 C16 SING N N 34 B5Q C2 O4 DOUB N N 35 B5Q C7 H1 SING N N 36 B5Q C9 H2 SING N N 37 B5Q C12 H3 SING N N 38 B5Q C16 H4 SING N N 39 B5Q C16 H5 SING N N 40 B5Q C20 H6 SING N N 41 B5Q C21 H7 SING N N 42 B5Q C22 H8 SING N N 43 B5Q C24 H9 SING N N 44 B5Q C27 H10 SING N N 45 B5Q C31 H11 SING N N 46 B5Q C31 H12 SING N N 47 B5Q C31 H13 SING N N 48 B5Q N14 H14 SING N N 49 B5Q N14 H15 SING N N 50 B5Q C17 H16 SING N N 51 B5Q C17 H17 SING N N 52 B5Q C23 H18 SING N N 53 B5Q C25 H19 SING N N 54 B5Q C26 H20 SING N N 55 B5Q C29 H21 SING N N 56 B5Q C29 H22 SING N N 57 B5Q N30 H23 SING N N 58 # 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 B5Q InChI InChI 1.03 "InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)" B5Q InChIKey InChI 1.03 MNDBIURAICAMAU-UHFFFAOYSA-N B5Q SMILES_CANONICAL CACTVS 3.385 "CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2" B5Q SMILES CACTVS 3.385 "CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2" B5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNCc1ccccc1c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4" B5Q SMILES "OpenEye OEToolkits" 2.0.6 "CNCc1ccccc1c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4" # 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 B5Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B5Q "Create component" 2017-09-18 EBI B5Q "Initial release" 2018-05-30 RCSB #