data_633 # _chem_comp.id 633 _chem_comp.name "N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 471.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 633 _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 5HG5 _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 633 C4 C1 C 0 1 Y N N 9.994 -3.927 -33.549 -1.289 -3.200 -0.119 C4 633 1 633 C5 C2 C 0 1 Y N N 9.693 -2.567 -33.721 0.117 -3.145 -0.112 C5 633 2 633 C8 C3 C 0 1 Y N N 7.781 -3.708 -33.805 -0.489 -5.271 -0.504 C8 633 3 633 C13 C4 C 0 1 Y N N 15.469 -5.914 -33.248 -4.045 1.228 1.586 C13 633 4 633 C15 C5 C 0 1 Y N N 14.632 -6.136 -30.923 -5.928 0.559 0.256 C15 633 5 633 C20 C6 C 0 1 N N N 16.368 -6.251 -26.271 -9.144 3.870 -1.234 C20 633 6 633 C24 C7 C 0 1 Y N N 15.014 -2.066 -33.095 2.664 -0.256 -0.669 C24 633 7 633 C26 C8 C 0 1 Y N N 17.142 -0.771 -32.970 4.788 0.544 0.106 C26 633 8 633 C28 C9 C 0 1 Y N N 14.951 0.338 -33.455 2.789 1.115 1.303 C28 633 9 633 C1 C10 C 0 1 Y N N 11.875 -1.898 -33.557 -0.011 -0.882 0.307 C1 633 10 633 N2 N1 N 0 1 Y N N 12.260 -3.194 -33.377 -1.338 -0.894 0.306 N2 633 11 633 C3 C11 C 0 1 Y N N 11.352 -4.223 -33.372 -2.012 -2.019 0.101 C3 633 12 633 N6 N2 N 0 1 Y N N 10.570 -1.522 -33.738 0.709 -1.972 0.103 N6 633 13 633 N7 N3 N 0 1 Y N N 8.344 -2.458 -33.873 0.571 -4.414 -0.348 N7 633 14 633 C9 C12 C 0 1 Y N N 8.779 -4.639 -33.606 -1.643 -4.595 -0.381 C9 633 15 633 O10 O1 O 0 1 N N N 11.766 -5.544 -33.193 -3.366 -2.026 0.102 O10 633 16 633 C11 C13 C 0 1 Y N N 13.069 -5.734 -32.780 -4.010 -0.874 0.429 C11 633 17 633 C12 C14 C 0 1 Y N N 14.145 -5.719 -33.712 -3.395 0.054 1.258 C12 633 18 633 C14 C15 C 0 1 Y N N 15.717 -6.121 -31.860 -5.310 1.482 1.090 C14 633 19 633 C16 C16 C 0 1 Y N N 13.310 -5.942 -31.398 -5.274 -0.618 -0.079 C16 633 20 633 N17 N4 N 0 1 N N N 14.759 -6.331 -29.516 -7.209 0.816 -0.245 N17 633 21 633 C18 C17 C 0 1 N N N 15.903 -6.523 -28.763 -7.577 2.079 -0.538 C18 633 22 633 C19 C18 C 0 1 N N N 15.569 -6.966 -27.349 -8.993 2.372 -0.963 C19 633 23 633 O21 O2 O 0 1 N N N 17.068 -6.360 -29.127 -6.768 2.980 -0.460 O21 633 24 633 N22 N5 N 0 1 N N N 12.845 -0.877 -33.559 0.645 0.319 0.526 N22 633 25 633 C23 C19 C 0 1 Y N N 14.248 -0.894 -33.374 2.037 0.393 0.386 C23 633 26 633 C25 C20 C 0 1 Y N N 16.421 -2.012 -32.896 4.036 -0.183 -0.808 C25 633 27 633 C27 C21 C 0 1 Y N N 16.357 0.403 -33.262 4.160 1.197 1.158 C27 633 28 633 N29 N6 N 0 1 N N N 18.559 -0.644 -32.768 6.178 0.617 -0.034 N29 633 29 633 C30 C22 C 0 1 N N N 19.374 -1.898 -32.763 6.773 1.433 1.035 C30 633 30 633 C31 C23 C 0 1 N N N 20.867 -1.569 -32.653 8.297 1.423 0.892 C31 633 31 633 N32 N7 N 0 1 N N N 21.111 -0.735 -31.407 8.666 1.944 -0.431 N32 633 32 633 C33 C24 C 0 1 N N N 20.287 0.535 -31.398 8.071 1.129 -1.500 C33 633 33 633 C34 C25 C 0 1 N N N 18.807 0.172 -31.523 6.548 1.139 -1.357 C34 633 34 633 C35 C26 C 0 1 N N N 22.571 -0.400 -31.278 10.125 2.021 -0.578 C35 633 35 633 H1 H1 H 0 1 N N N 6.727 -3.927 -33.893 -0.408 -6.330 -0.702 H1 633 36 633 H2 H2 H 0 1 N N N 16.292 -5.906 -33.947 -3.566 1.946 2.235 H2 633 37 633 H3 H3 H 0 1 N N N 16.068 -6.627 -25.282 -8.914 4.429 -0.327 H3 633 38 633 H4 H4 H 0 1 N N N 17.441 -6.439 -26.425 -8.458 4.167 -2.027 H4 633 39 633 H5 H5 H 0 1 N N N 16.173 -5.170 -26.327 -10.168 4.082 -1.541 H5 633 40 633 H6 H6 H 0 1 N N N 14.511 -3.020 -33.033 2.079 -0.821 -1.380 H6 633 41 633 H7 H7 H 0 1 N N N 14.405 1.245 -33.668 2.302 1.619 2.124 H7 633 42 633 H8 H8 H 0 1 N N N 7.843 -1.604 -34.012 1.505 -4.671 -0.395 H8 633 43 633 H9 H9 H 0 1 N N N 8.654 -5.708 -33.512 -2.639 -5.004 -0.456 H9 633 44 633 H10 H10 H 0 1 N N N 13.954 -5.560 -34.763 -2.407 -0.142 1.647 H10 633 45 633 H11 H11 H 0 1 N N N 16.729 -6.268 -31.512 -5.818 2.398 1.352 H11 633 46 633 H12 H12 H 0 1 N N N 12.483 -5.953 -30.704 -5.749 -1.334 -0.734 H12 633 47 633 H13 H13 H 0 1 N N N 13.901 -6.329 -29.002 -7.832 0.085 -0.382 H13 633 48 633 H14 H14 H 0 1 N N N 14.500 -6.776 -27.171 -9.679 2.075 -0.169 H14 633 49 633 H15 H15 H 0 1 N N N 15.768 -8.045 -27.269 -9.223 1.814 -1.870 H15 633 50 633 H16 H16 H 0 1 N N N 12.470 0.036 -33.723 0.140 1.108 0.777 H16 633 51 633 H17 H17 H 0 1 N N N 16.960 -2.924 -32.685 4.524 -0.692 -1.626 H17 633 52 633 H18 H18 H 0 1 N N N 16.853 1.360 -33.336 4.746 1.759 1.871 H18 633 53 633 H19 H19 H 0 1 N N N 19.076 -2.519 -31.906 6.407 2.456 0.957 H19 633 54 633 H20 H20 H 0 1 N N N 19.193 -2.451 -33.697 6.495 1.019 2.004 H20 633 55 633 H21 H21 H 0 1 N N N 21.445 -2.503 -32.588 8.738 2.050 1.667 H21 633 56 633 H22 H22 H 0 1 N N N 21.184 -1.003 -33.541 8.665 0.402 0.997 H22 633 57 633 H24 H24 H 0 1 N N N 20.583 1.172 -32.245 8.349 1.542 -2.469 H24 633 58 633 H25 H25 H 0 1 N N N 20.455 1.076 -30.455 8.438 0.105 -1.422 H25 633 59 633 H26 H26 H 0 1 N N N 18.212 1.096 -31.573 6.106 0.511 -2.132 H26 633 60 633 H27 H27 H 0 1 N N N 18.503 -0.413 -30.642 6.179 2.159 -1.462 H27 633 61 633 H28 H28 H 0 1 N N N 22.731 0.203 -30.372 10.556 1.026 -0.462 H28 633 62 633 H29 H29 H 0 1 N N N 23.155 -1.329 -31.207 10.371 2.410 -1.566 H29 633 63 633 H30 H30 H 0 1 N N N 22.895 0.171 -32.160 10.533 2.685 0.185 H30 633 64 # # 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 633 N7 C8 SING Y N 1 633 N7 C5 SING Y N 2 633 C8 C9 DOUB Y N 3 633 N6 C5 DOUB Y N 4 633 N6 C1 SING Y N 5 633 C5 C4 SING Y N 6 633 C12 C13 DOUB Y N 7 633 C12 C11 SING Y N 8 633 C9 C4 SING Y N 9 633 N22 C1 SING N N 10 633 N22 C23 SING N N 11 633 C1 N2 DOUB Y N 12 633 C4 C3 DOUB Y N 13 633 C28 C23 DOUB Y N 14 633 C28 C27 SING Y N 15 633 N2 C3 SING Y N 16 633 C23 C24 SING Y N 17 633 C3 O10 SING N N 18 633 C27 C26 DOUB Y N 19 633 C13 C14 SING Y N 20 633 O10 C11 SING N N 21 633 C24 C25 DOUB Y N 22 633 C26 C25 SING Y N 23 633 C26 N29 SING N N 24 633 C11 C16 DOUB Y N 25 633 N29 C30 SING N N 26 633 N29 C34 SING N N 27 633 C30 C31 SING N N 28 633 C31 N32 SING N N 29 633 C14 C15 DOUB Y N 30 633 C34 C33 SING N N 31 633 N32 C33 SING N N 32 633 N32 C35 SING N N 33 633 C16 C15 SING Y N 34 633 C15 N17 SING N N 35 633 N17 C18 SING N N 36 633 O21 C18 DOUB N N 37 633 C18 C19 SING N N 38 633 C19 C20 SING N N 39 633 C8 H1 SING N N 40 633 C13 H2 SING N N 41 633 C20 H3 SING N N 42 633 C20 H4 SING N N 43 633 C20 H5 SING N N 44 633 C24 H6 SING N N 45 633 C28 H7 SING N N 46 633 N7 H8 SING N N 47 633 C9 H9 SING N N 48 633 C12 H10 SING N N 49 633 C14 H11 SING N N 50 633 C16 H12 SING N N 51 633 N17 H13 SING N N 52 633 C19 H14 SING N N 53 633 C19 H15 SING N N 54 633 N22 H16 SING N N 55 633 C25 H17 SING N N 56 633 C27 H18 SING N N 57 633 C30 H19 SING N N 58 633 C30 H20 SING N N 59 633 C31 H21 SING N N 60 633 C31 H22 SING N N 61 633 C33 H24 SING N N 62 633 C33 H25 SING N N 63 633 C34 H26 SING N N 64 633 C34 H27 SING N N 65 633 C35 H28 SING N N 66 633 C35 H29 SING N N 67 633 C35 H30 SING N N 68 # # 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 633 SMILES ACDLabs 12.01 "c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5" 633 InChI InChI 1.03 "InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31)" 633 InChIKey InChI 1.03 JZXKYJJXGSXWTQ-UHFFFAOYSA-N 633 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1" 633 SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1" 633 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C" 633 SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C" # # 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 633 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide" 633 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 633 "Create component" 2016-01-18 RCSB 633 "Initial release" 2016-02-03 RCSB 633 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 633 _pdbx_chem_comp_synonyms.name "Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##