data_CQ7 # _chem_comp.id CQ7 _chem_comp.name "4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-28 _chem_comp.pdbx_modified_date 2017-10-20 _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 512.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ7 _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 6B4W _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 CQ7 C1 C1 C 0 1 N N N 4.257 32.258 19.634 9.291 2.101 -0.656 C1 CQ7 1 CQ7 C2 C2 C 0 1 Y N N 3.931 32.458 18.163 7.871 1.793 -0.257 C2 CQ7 2 CQ7 C3 C3 C 0 1 Y N N 3.913 33.260 16.159 6.167 0.886 0.720 C3 CQ7 3 CQ7 C4 C4 C 0 1 Y N N 4.085 33.950 14.968 5.264 0.139 1.480 C4 CQ7 4 CQ7 C5 C5 C 0 1 Y N N 3.373 33.570 13.831 3.924 0.373 1.372 C5 CQ7 5 CQ7 C6 C6 C 0 1 Y N N 3.023 32.195 16.204 5.693 1.877 -0.155 C6 CQ7 6 CQ7 N1 N1 N 0 1 Y N N 4.458 33.397 17.374 7.523 0.889 0.609 N1 CQ7 7 CQ7 N2 N2 N 0 1 Y N N 0.744 30.741 11.365 0.007 2.618 0.323 N2 CQ7 8 CQ7 N3 N3 N 0 1 Y N N 0.636 34.582 10.206 -0.243 -1.406 -0.149 N3 CQ7 9 CQ7 O1 O1 O 0 1 Y N N 3.042 31.696 17.477 6.785 2.417 -0.740 O1 CQ7 10 CQ7 C7 C7 C 0 1 Y N N 2.315 31.827 15.072 4.333 2.109 -0.261 C7 CQ7 11 CQ7 C8 C8 C 0 1 Y N N 2.469 32.515 13.877 3.445 1.357 0.502 C8 CQ7 12 CQ7 C9 C9 C 0 1 Y N N 1.744 32.082 12.757 1.987 1.601 0.393 C9 CQ7 13 CQ7 C10 C10 C 0 1 Y N N 1.419 30.817 12.512 1.356 2.798 0.472 C10 CQ7 14 CQ7 C11 C11 C 0 1 Y N N 0.625 31.955 10.847 -0.278 1.291 0.148 C11 CQ7 15 CQ7 C12 C12 C 0 1 Y N N 1.245 32.848 11.697 0.940 0.590 0.186 C12 CQ7 16 CQ7 C13 C13 C 0 1 Y N N 1.236 34.190 11.343 0.925 -0.801 0.030 C13 CQ7 17 CQ7 C14 C14 C 0 1 N N N 1.641 36.441 11.962 1.975 -2.921 -0.164 C14 CQ7 18 CQ7 C15 C15 C 0 1 N N N 2.731 37.454 11.987 3.119 -3.666 0.554 C15 CQ7 19 CQ7 O2 O2 O 0 1 N N N 1.852 35.069 12.160 2.077 -1.513 0.061 O2 CQ7 20 CQ7 C28 C16 C 0 1 N N N 0.309 34.134 5.069 -5.907 -2.989 1.617 C28 CQ7 21 CQ7 O4 O3 O 0 1 N N N -0.974 34.458 5.548 -4.751 -2.477 0.952 O4 CQ7 22 CQ7 C21 C17 C 0 1 Y N N -0.963 35.497 6.436 -4.869 -1.260 0.357 C21 CQ7 23 CQ7 C22 C18 C 0 1 Y N N -1.182 36.785 5.960 -6.066 -0.575 0.418 C22 CQ7 24 CQ7 C23 C19 C 0 1 Y N N -1.192 37.865 6.833 -6.184 0.677 -0.194 C23 CQ7 25 CQ7 C26 C20 C 0 1 N N N -1.440 39.275 6.282 -7.461 1.413 -0.131 C26 CQ7 26 CQ7 O3 O4 O 0 1 N N N -2.128 39.422 5.273 -8.412 0.931 0.454 O3 CQ7 27 CQ7 N5 N4 N 0 1 N N N -0.907 40.280 6.987 -7.574 2.619 -0.721 N5 CQ7 28 CQ7 C27 C21 C 0 1 N N N -1.137 41.665 6.521 -8.842 3.350 -0.658 C27 CQ7 29 CQ7 C24 C22 C 0 1 Y N N -0.999 37.650 8.194 -5.090 1.230 -0.865 C24 CQ7 30 CQ7 C25 C23 C 0 1 Y N N -0.792 36.362 8.682 -3.898 0.542 -0.924 C25 CQ7 31 CQ7 C20 C24 C 0 1 Y N N -0.764 35.276 7.807 -3.778 -0.700 -0.311 C20 CQ7 32 CQ7 N4 N5 N 0 1 N N N -0.578 34.019 8.246 -2.568 -1.390 -0.368 N4 CQ7 33 CQ7 C19 C25 C 0 1 Y N N 0.033 33.686 9.397 -1.374 -0.712 -0.179 C19 CQ7 34 CQ7 N6 N6 N 0 1 Y N N 0.033 32.387 9.730 -1.404 0.602 -0.036 N6 CQ7 35 CQ7 C16 C26 C 0 1 N N N 2.390 38.129 13.314 3.548 -4.814 -0.377 C16 CQ7 36 CQ7 C17 C27 C 0 1 N N N 0.843 38.171 13.337 2.648 -4.727 -1.628 C17 CQ7 37 CQ7 C18 C28 C 0 1 N N N 0.388 37.194 12.234 2.190 -3.247 -1.663 C18 CQ7 38 CQ7 H1 H1 H 0 1 N N N 4.997 33.008 19.951 9.573 1.478 -1.505 H1 CQ7 39 CQ7 H2 H2 H 0 1 N N N 3.340 32.372 20.231 9.370 3.152 -0.935 H2 CQ7 40 CQ7 H3 H3 H 0 1 N N N 4.670 31.250 19.784 9.957 1.896 0.182 H3 CQ7 41 CQ7 H4 H4 H 0 1 N N N 4.771 34.783 14.921 5.626 -0.623 2.154 H4 CQ7 42 CQ7 H5 H5 H 0 1 N N N 3.526 34.102 12.903 3.229 -0.207 1.961 H5 CQ7 43 CQ7 H6 H6 H 0 1 N N N 0.384 29.901 10.959 -0.653 3.329 0.343 H6 CQ7 44 CQ7 H7 H7 H 0 1 N N N 1.632 30.991 15.120 3.963 2.870 -0.932 H7 CQ7 45 CQ7 H8 H8 H 0 1 N N N 1.664 29.978 13.146 1.844 3.749 0.628 H8 CQ7 46 CQ7 H9 H9 H 0 1 N N N 1.530 36.403 10.868 1.007 -3.291 0.175 H9 CQ7 47 CQ7 H10 H10 H 0 1 N N N 3.728 36.989 12.004 3.957 -2.990 0.722 H10 CQ7 48 CQ7 H11 H11 H 0 1 N N N 2.666 38.152 11.139 2.766 -4.068 1.503 H11 CQ7 49 CQ7 H12 H12 H 0 1 N N N 0.236 33.295 4.362 -5.677 -3.964 2.047 H12 CQ7 50 CQ7 H13 H13 H 0 1 N N N 0.741 35.007 4.558 -6.203 -2.303 2.411 H13 CQ7 51 CQ7 H14 H14 H 0 1 N N N 0.954 33.847 5.913 -6.723 -3.091 0.901 H14 CQ7 52 CQ7 H15 H15 H 0 1 N N N -1.345 36.947 4.905 -6.909 -1.005 0.938 H15 CQ7 53 CQ7 H16 H16 H 0 1 N N N -0.367 40.099 7.809 -6.815 3.003 -1.188 H16 CQ7 54 CQ7 H17 H17 H 0 1 N N N -0.638 42.369 7.203 -9.628 2.754 -1.123 H17 CQ7 55 CQ7 H18 H18 H 0 1 N N N -0.727 41.783 5.507 -9.100 3.541 0.383 H18 CQ7 56 CQ7 H19 H19 H 0 1 N N N -2.217 41.872 6.507 -8.742 4.297 -1.188 H19 CQ7 57 CQ7 H20 H20 H 0 1 N N N -1.010 38.487 8.876 -5.180 2.196 -1.339 H20 CQ7 58 CQ7 H21 H21 H 0 1 N N N -0.653 36.204 9.741 -3.054 0.971 -1.443 H21 CQ7 59 CQ7 H22 H22 H 0 1 N N N -0.920 33.274 7.673 -2.562 -2.344 -0.539 H22 CQ7 60 CQ7 H23 H23 H 0 1 N N N 2.776 37.542 14.160 4.593 -4.695 -0.660 H23 CQ7 61 CQ7 H24 H24 H 0 1 N N N 2.808 39.146 13.352 3.402 -5.773 0.121 H24 CQ7 62 CQ7 H25 H25 H 0 1 N N N 0.483 39.188 13.122 3.217 -4.970 -2.525 H25 CQ7 63 CQ7 H26 H26 H 0 1 N N N 0.464 37.847 14.318 1.791 -5.392 -1.528 H26 CQ7 64 CQ7 H27 H27 H 0 1 N N N 0.042 37.732 11.339 1.257 -3.145 -2.217 H27 CQ7 65 CQ7 H28 H28 H 0 1 N N N -0.410 36.528 12.593 2.966 -2.612 -2.089 H28 CQ7 66 # 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 CQ7 C28 O4 SING N N 1 CQ7 O3 C26 DOUB N N 2 CQ7 O4 C21 SING N N 3 CQ7 C22 C21 DOUB Y N 4 CQ7 C22 C23 SING Y N 5 CQ7 C26 C23 SING N N 6 CQ7 C26 N5 SING N N 7 CQ7 C21 C20 SING Y N 8 CQ7 C27 N5 SING N N 9 CQ7 C23 C24 DOUB Y N 10 CQ7 C20 N4 SING N N 11 CQ7 C20 C25 DOUB Y N 12 CQ7 C24 C25 SING Y N 13 CQ7 N4 C19 SING N N 14 CQ7 C19 N6 DOUB Y N 15 CQ7 C19 N3 SING Y N 16 CQ7 N6 C11 SING Y N 17 CQ7 N3 C13 DOUB Y N 18 CQ7 C11 N2 SING Y N 19 CQ7 C11 C12 DOUB Y N 20 CQ7 C13 C12 SING Y N 21 CQ7 C13 O2 SING N N 22 CQ7 N2 C10 SING Y N 23 CQ7 C12 C9 SING Y N 24 CQ7 C14 C15 SING N N 25 CQ7 C14 O2 SING N N 26 CQ7 C14 C18 SING N N 27 CQ7 C15 C16 SING N N 28 CQ7 C18 C17 SING N N 29 CQ7 C10 C9 DOUB Y N 30 CQ7 C9 C8 SING N N 31 CQ7 C16 C17 SING N N 32 CQ7 C5 C8 DOUB Y N 33 CQ7 C5 C4 SING Y N 34 CQ7 C8 C7 SING Y N 35 CQ7 C4 C3 DOUB Y N 36 CQ7 C7 C6 DOUB Y N 37 CQ7 C3 C6 SING Y N 38 CQ7 C3 N1 SING Y N 39 CQ7 C6 O1 SING Y N 40 CQ7 N1 C2 DOUB Y N 41 CQ7 O1 C2 SING Y N 42 CQ7 C2 C1 SING N N 43 CQ7 C1 H1 SING N N 44 CQ7 C1 H2 SING N N 45 CQ7 C1 H3 SING N N 46 CQ7 C4 H4 SING N N 47 CQ7 C5 H5 SING N N 48 CQ7 N2 H6 SING N N 49 CQ7 C7 H7 SING N N 50 CQ7 C10 H8 SING N N 51 CQ7 C14 H9 SING N N 52 CQ7 C15 H10 SING N N 53 CQ7 C15 H11 SING N N 54 CQ7 C28 H12 SING N N 55 CQ7 C28 H13 SING N N 56 CQ7 C28 H14 SING N N 57 CQ7 C22 H15 SING N N 58 CQ7 N5 H16 SING N N 59 CQ7 C27 H17 SING N N 60 CQ7 C27 H18 SING N N 61 CQ7 C27 H19 SING N N 62 CQ7 C24 H20 SING N N 63 CQ7 C25 H21 SING N N 64 CQ7 N4 H22 SING N N 65 CQ7 C16 H23 SING N N 66 CQ7 C16 H24 SING N N 67 CQ7 C17 H25 SING N N 68 CQ7 C17 H26 SING N N 69 CQ7 C18 H27 SING N N 70 CQ7 C18 H28 SING N N 71 # 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 CQ7 SMILES ACDLabs 12.01 "Cc1nc2c(o1)cc(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=O)n5)OC6CCCC6" CQ7 InChI InChI 1.03 "InChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)" CQ7 InChIKey InChI 1.03 CWJLAVRXVFHDSJ-UHFFFAOYSA-N CQ7 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1" CQ7 SMILES CACTVS 3.385 "CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1" CQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2ccc(cc2o1)c3c[nH]c4c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6" CQ7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc2ccc(cc2o1)c3c[nH]c4c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6" # 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 CQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide" CQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-~{N}-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQ7 "Create component" 2017-09-28 RCSB CQ7 "Initial release" 2017-10-25 RCSB #