data_6VZ # _chem_comp.id 6VZ _chem_comp.name "(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H36 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2016-08-05 _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 508.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VZ _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 5LGO _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 6VZ C1 C1 C 0 1 N N S 45.555 23.571 47.020 2.615 -2.750 0.564 C1 6VZ 1 6VZ C2 C2 C 0 1 N N N 44.490 24.627 47.395 1.095 -3.010 0.417 C2 6VZ 2 6VZ C3 C3 C 0 1 N N S 43.650 23.910 48.457 0.497 -1.821 1.214 C3 6VZ 3 6VZ C11 C4 C 0 1 Y N N 46.673 20.333 51.729 5.107 2.932 0.023 C11 6VZ 4 6VZ C12 C5 C 0 1 Y N N 46.625 21.205 50.630 5.084 1.550 -0.050 C12 6VZ 5 6VZ C13 C6 C 0 1 Y N N 46.357 20.671 49.358 3.898 0.862 0.211 C13 6VZ 6 6VZ C14 C7 C 0 1 Y N N 46.164 19.314 49.194 2.744 1.572 0.544 C14 6VZ 7 6VZ C15 C8 C 0 1 N N N 46.300 21.561 48.141 3.865 -0.614 0.134 C15 6VZ 8 6VZ C18 C9 C 0 1 N N N 47.162 22.151 53.307 7.408 2.825 -0.565 C18 6VZ 9 6VZ C19 C10 C 0 1 N N N 46.468 18.011 52.758 3.985 5.135 0.440 C19 6VZ 10 6VZ C21 C11 C 0 1 N N N 48.370 24.864 44.802 4.372 -5.345 -1.635 C21 6VZ 11 6VZ C23 C12 C 0 1 N N N 41.818 25.522 48.471 -1.729 -2.667 0.786 C23 6VZ 12 6VZ C24 C13 C 0 1 N N N 41.585 25.067 51.422 -2.646 0.153 0.728 C24 6VZ 13 6VZ C25 C14 C 0 1 N N N 42.182 24.106 50.393 -1.431 -0.379 1.491 C25 6VZ 14 6VZ C26 C15 C 0 1 Y N N 40.768 26.139 50.685 -3.554 -0.986 0.355 C26 6VZ 15 6VZ C27 C16 C 0 1 Y N N 40.849 26.323 49.299 -3.128 -2.294 0.378 C27 6VZ 16 6VZ C29 C17 C 0 1 Y N N 39.198 27.966 49.374 -5.214 -2.970 -0.329 C29 6VZ 17 6VZ C4 C18 C 0 1 N N N 44.741 23.159 49.277 1.481 -0.672 0.910 C4 6VZ 18 6VZ N5 N1 N 0 1 N N N 45.643 22.745 48.214 2.754 -1.283 0.503 N5 6VZ 19 6VZ C6 C19 C 0 1 N N N 46.858 24.238 46.643 3.370 -3.396 -0.569 C6 6VZ 20 6VZ N7 N2 N 0 1 N N N 47.185 24.188 45.341 3.638 -4.716 -0.534 N7 6VZ 21 6VZ O8 O1 O 0 1 N N N 47.549 24.785 47.514 3.736 -2.728 -1.513 O8 6VZ 22 6VZ C9 C20 C 0 1 Y N N 46.190 18.475 50.295 2.779 2.950 0.614 C9 6VZ 23 6VZ C10 C21 C 0 1 Y N N 46.437 18.974 51.568 3.955 3.630 0.361 C10 6VZ 24 6VZ O16 O2 O 0 1 N N N 46.816 21.222 47.093 4.838 -1.225 -0.262 O16 6VZ 25 6VZ O17 O3 O 0 1 N N N 46.859 20.779 53.025 6.260 3.606 -0.229 O17 6VZ 26 6VZ N20 N3 N 0 1 N N N 47.741 18.082 53.505 3.899 5.698 -0.914 N20 6VZ 27 6VZ N22 N4 N 0 1 N N N 42.858 24.838 49.297 -0.850 -1.495 0.726 N22 6VZ 28 6VZ N28 N5 N 0 1 Y N N 40.058 27.226 48.672 -3.979 -3.254 0.030 N28 6VZ 29 6VZ N30 N6 N 0 1 Y N N 39.090 27.842 50.719 -5.661 -1.731 -0.362 N30 6VZ 30 6VZ C31 C22 C 0 1 Y N N 39.862 26.943 51.350 -4.868 -0.718 -0.030 C31 6VZ 31 6VZ O32 O4 O 0 1 N N N 39.747 26.728 52.668 -5.329 0.556 -0.065 O32 6VZ 32 6VZ C33 C23 C 0 1 N N N 38.778 27.470 53.427 -6.686 0.744 -0.470 C33 6VZ 33 6VZ C34 C24 C 0 1 N N N 38.601 26.798 54.796 -7.023 2.237 -0.448 C34 6VZ 34 6VZ C35 C25 C 0 1 N N N 37.853 25.469 54.603 -8.476 2.438 -0.882 C35 6VZ 35 6VZ C36 C26 C 0 1 N N N 38.006 24.470 55.763 -8.974 3.877 -1.038 C36 6VZ 36 6VZ C37 C27 C 0 1 N N N 38.699 24.216 54.405 -9.445 3.029 0.145 C37 6VZ 37 6VZ H1 H1 H 0 1 N N N 45.188 22.976 46.171 2.974 -3.125 1.523 H1 6VZ 38 6VZ H2 H2 H 0 1 N N N 44.959 25.532 47.808 0.792 -2.972 -0.629 H2 6VZ 39 6VZ H3 H3 H 0 1 N N N 43.877 24.897 46.522 0.817 -3.963 0.869 H3 6VZ 40 6VZ H4 H4 H 0 1 N N N 42.990 23.176 47.972 0.479 -2.042 2.281 H4 6VZ 41 6VZ H5 H5 H 0 1 N N N 46.791 22.264 50.759 5.980 1.006 -0.309 H5 6VZ 42 6VZ H6 H6 H 0 1 N N N 45.993 18.907 48.208 1.824 1.044 0.746 H6 6VZ 43 6VZ H7 H7 H 0 1 N N N 47.269 22.288 54.393 8.258 3.484 -0.742 H7 6VZ 44 6VZ H8 H8 H 0 1 N N N 48.102 22.429 52.808 7.640 2.147 0.257 H8 6VZ 45 6VZ H9 H9 H 0 1 N N N 46.347 22.790 52.936 7.204 2.246 -1.466 H9 6VZ 46 6VZ H10 H10 H 0 1 N N N 45.643 18.265 53.440 3.139 5.484 1.033 H10 6VZ 47 6VZ H11 H11 H 0 1 N N N 46.333 16.985 52.386 4.915 5.456 0.909 H11 6VZ 48 6VZ H12 H12 H 0 1 N N N 48.434 24.684 43.719 4.493 -6.408 -1.431 H12 6VZ 49 6VZ H13 H13 H 0 1 N N N 48.293 25.945 44.990 3.816 -5.214 -2.563 H13 6VZ 50 6VZ H14 H14 H 0 1 N N N 49.272 24.470 45.293 5.353 -4.879 -1.730 H14 6VZ 51 6VZ H15 H15 H 0 1 N N N 42.320 26.199 47.764 -1.742 -3.057 1.804 H15 6VZ 52 6VZ H16 H16 H 0 1 N N N 41.256 24.760 47.912 -1.350 -3.437 0.113 H16 6VZ 53 6VZ H17 H17 H 0 1 N N N 40.930 24.512 52.110 -3.189 0.858 1.358 H17 6VZ 54 6VZ H18 H18 H 0 1 N N N 42.394 25.546 51.993 -2.312 0.660 -0.177 H18 6VZ 55 6VZ H19 H19 H 0 1 N N N 41.375 23.491 49.968 -0.691 0.414 1.600 H19 6VZ 56 6VZ H20 H20 H 0 1 N N N 42.914 23.456 50.894 -1.742 -0.729 2.475 H20 6VZ 57 6VZ H21 H21 H 0 1 N N N 38.573 28.680 48.858 -5.878 -3.775 -0.605 H21 6VZ 58 6VZ H22 H22 H 0 1 N N N 44.322 22.294 49.812 1.091 -0.054 0.101 H22 6VZ 59 6VZ H23 H23 H 0 1 N N N 45.240 23.827 49.994 1.628 -0.064 1.803 H23 6VZ 60 6VZ H24 H24 H 0 1 N N N 46.599 23.671 44.717 3.346 -5.251 0.221 H24 6VZ 61 6VZ H25 H25 H 0 1 N N N 46.016 17.417 50.162 1.885 3.498 0.872 H25 6VZ 62 6VZ H26 H26 H 0 1 N N N 47.715 17.438 54.270 3.077 5.363 -1.394 H26 6VZ 63 6VZ H27 H27 H 0 1 N N N 48.498 17.846 52.896 3.917 6.706 -0.888 H27 6VZ 64 6VZ H30 H30 H 0 1 N N N 39.129 28.503 53.565 -6.821 0.357 -1.480 H30 6VZ 65 6VZ H31 H31 H 0 1 N N N 37.817 27.478 52.892 -7.347 0.213 0.214 H31 6VZ 66 6VZ H32 H32 H 0 1 N N N 39.587 26.605 55.244 -6.888 2.624 0.562 H32 6VZ 67 6VZ H33 H33 H 0 1 N N N 38.020 27.456 55.459 -6.362 2.769 -1.132 H33 6VZ 68 6VZ H34 H34 H 0 1 N N N 36.877 25.509 54.097 -8.868 1.692 -1.573 H34 6VZ 69 6VZ H35 H35 H 0 1 N N N 37.153 23.848 56.072 -8.266 4.679 -0.832 H35 6VZ 70 6VZ H36 H36 H 0 1 N N N 38.604 24.737 56.647 -9.693 4.077 -1.832 H36 6VZ 71 6VZ H37 H37 H 0 1 N N N 38.341 23.410 53.748 -10.474 2.671 0.129 H37 6VZ 72 6VZ H38 H38 H 0 1 N N N 39.793 24.299 54.322 -9.047 3.273 1.130 H38 6VZ 73 # 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 6VZ C21 N7 SING N N 1 6VZ N7 C6 SING N N 2 6VZ C6 C1 SING N N 3 6VZ C6 O8 DOUB N N 4 6VZ C1 C2 SING N N 5 6VZ C1 N5 SING N N 6 6VZ O16 C15 DOUB N N 7 6VZ C2 C3 SING N N 8 6VZ C15 N5 SING N N 9 6VZ C15 C13 SING N N 10 6VZ N5 C4 SING N N 11 6VZ C3 C4 SING N N 12 6VZ C3 N22 SING N N 13 6VZ C23 N22 SING N N 14 6VZ C23 C27 SING N N 15 6VZ N28 C27 DOUB Y N 16 6VZ N28 C29 SING Y N 17 6VZ C14 C13 DOUB Y N 18 6VZ C14 C9 SING Y N 19 6VZ N22 C25 SING N N 20 6VZ C27 C26 SING Y N 21 6VZ C13 C12 SING Y N 22 6VZ C29 N30 DOUB Y N 23 6VZ C9 C10 DOUB Y N 24 6VZ C25 C24 SING N N 25 6VZ C12 C11 DOUB Y N 26 6VZ C26 C31 DOUB Y N 27 6VZ C26 C24 SING N N 28 6VZ N30 C31 SING Y N 29 6VZ C31 O32 SING N N 30 6VZ C10 C11 SING Y N 31 6VZ C10 C19 SING N N 32 6VZ C11 O17 SING N N 33 6VZ O32 C33 SING N N 34 6VZ C19 N20 SING N N 35 6VZ O17 C18 SING N N 36 6VZ C33 C34 SING N N 37 6VZ C37 C35 SING N N 38 6VZ C37 C36 SING N N 39 6VZ C35 C34 SING N N 40 6VZ C35 C36 SING N N 41 6VZ C1 H1 SING N N 42 6VZ C2 H2 SING N N 43 6VZ C2 H3 SING N N 44 6VZ C3 H4 SING N N 45 6VZ C12 H5 SING N N 46 6VZ C14 H6 SING N N 47 6VZ C18 H7 SING N N 48 6VZ C18 H8 SING N N 49 6VZ C18 H9 SING N N 50 6VZ C19 H10 SING N N 51 6VZ C19 H11 SING N N 52 6VZ C21 H12 SING N N 53 6VZ C21 H13 SING N N 54 6VZ C21 H14 SING N N 55 6VZ C23 H15 SING N N 56 6VZ C23 H16 SING N N 57 6VZ C24 H17 SING N N 58 6VZ C24 H18 SING N N 59 6VZ C25 H19 SING N N 60 6VZ C25 H20 SING N N 61 6VZ C29 H21 SING N N 62 6VZ C4 H22 SING N N 63 6VZ C4 H23 SING N N 64 6VZ N7 H24 SING N N 65 6VZ C9 H25 SING N N 66 6VZ N20 H26 SING N N 67 6VZ N20 H27 SING N N 68 6VZ C33 H30 SING N N 69 6VZ C33 H31 SING N N 70 6VZ C34 H32 SING N N 71 6VZ C34 H33 SING N N 72 6VZ C35 H34 SING N N 73 6VZ C36 H35 SING N N 74 6VZ C36 H36 SING N N 75 6VZ C37 H37 SING N N 76 6VZ C37 H38 SING N N 77 # 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 6VZ InChI InChI 1.03 "InChI=1S/C27H36N6O4/c1-29-25(34)23-12-20(14-33(23)27(35)18-5-6-19(13-28)24(11-18)36-2)32-9-7-21-22(15-32)30-16-31-26(21)37-10-8-17-3-4-17/h5-6,11,16-17,20,23H,3-4,7-10,12-15,28H2,1-2H3,(H,29,34)/t20-,23-/m0/s1" 6VZ InChIKey InChI 1.03 PZBPHXPZLFDRAP-REWPJTCUSA-N 6VZ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5" 6VZ SMILES CACTVS 3.385 "CNC(=O)[CH]1C[CH](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5" 6VZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3" 6VZ SMILES "OpenEye OEToolkits" 2.0.5 "CNC(=O)C1CC(CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3" # 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 6VZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-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 6VZ "Create component" 2016-07-08 EBI 6VZ "Initial release" 2016-08-10 RCSB #