data_6V3 # _chem_comp.id 6V3 _chem_comp.name "1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-01 _chem_comp.pdbx_modified_date 2016-11-11 _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 492.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5GJD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6V3 C1 C1 C 0 1 Y N N 0.395 -48.903 -17.777 5.579 0.861 -0.124 C1 6V3 1 6V3 C2 C2 C 0 1 Y N N 0.459 -47.622 -18.313 5.448 2.227 -0.251 C2 6V3 2 6V3 C3 C3 C 0 1 Y N N -0.543 -46.697 -18.068 4.210 2.800 -0.530 C3 6V3 3 6V3 C4 C4 C 0 1 Y N N -1.625 -47.023 -17.309 3.098 2.030 -0.685 C4 6V3 4 6V3 C5 C5 C 0 1 Y N N -0.729 -49.285 -16.976 4.444 0.037 -0.280 C5 6V3 5 6V3 C6 C6 C 0 1 Y N N -1.750 -48.315 -16.741 3.189 0.632 -0.564 C6 6V3 6 6V3 C7 C7 C 0 1 Y N N -2.865 -48.666 -15.953 2.058 -0.185 -0.718 C7 6V3 7 6V3 C8 C8 C 0 1 Y N N -2.973 -49.925 -15.402 2.185 -1.551 -0.592 C8 6V3 8 6V3 C9 C9 C 0 1 Y N N -1.984 -50.871 -15.638 3.428 -2.129 -0.312 C9 6V3 9 6V3 C10 C10 C 0 1 Y N N -0.893 -50.573 -16.394 4.538 -1.358 -0.158 C10 6V3 10 6V3 C12 C11 C 0 1 N N N 1.051 -50.801 -19.125 7.794 0.628 -0.904 C12 6V3 11 6V3 C13 C12 C 0 1 N N N 2.224 -51.588 -19.641 9.123 -0.073 -0.608 C13 6V3 12 6V3 C15 C13 C 0 1 N N N 3.828 -50.399 -18.361 8.644 0.021 1.763 C15 6V3 13 6V3 N11 N1 N 0 1 N N N 1.397 -49.881 -18.033 6.824 0.298 0.149 N11 6V3 14 6V3 N14 N2 N 0 1 N N N 3.257 -51.714 -18.626 9.615 0.352 0.710 N14 6V3 15 6V3 C16 C14 C 0 1 N N N 2.784 -49.445 -17.807 7.316 0.722 1.467 C16 6V3 16 6V3 C17 C15 C 0 1 N N N 4.297 -52.645 -19.069 9.930 1.786 0.718 C17 6V3 17 6V3 N18 N3 N 0 1 N N N -4.117 -50.267 -14.644 1.060 -2.368 -0.746 N18 6V3 18 6V3 C19 C16 C 0 1 N N N -5.404 -50.017 -15.040 -0.145 -1.944 -0.316 C19 6V3 19 6V3 N20 N4 N 0 1 N N N -6.329 -50.896 -14.547 -1.190 -2.794 -0.292 N20 6V3 20 6V3 O21 O1 O 0 1 N N N -5.700 -49.097 -15.794 -0.289 -0.793 0.050 O21 6V3 21 6V3 C22 C17 C 0 1 Y N N -7.732 -50.764 -14.703 -2.478 -2.314 -0.022 C22 6V3 22 6V3 C23 C18 C 0 1 Y N N -8.589 -50.970 -13.630 -2.651 -1.230 0.827 C23 6V3 23 6V3 C24 C19 C 0 1 Y N N -9.954 -50.819 -13.787 -3.921 -0.757 1.092 C24 6V3 24 6V3 C25 C20 C 0 1 Y N N -10.471 -50.466 -15.023 -5.024 -1.365 0.510 C25 6V3 25 6V3 C26 C21 C 0 1 Y N N -9.626 -50.247 -16.094 -4.852 -2.448 -0.339 C26 6V3 26 6V3 C27 C22 C 0 1 Y N N -8.261 -50.397 -15.935 -3.582 -2.919 -0.609 C27 6V3 27 6V3 O28 O2 O 0 1 N N N -11.844 -50.298 -15.197 -6.274 -0.899 0.772 O28 6V3 28 6V3 C29 C23 C 0 1 Y N N -12.383 -49.019 -15.094 -6.685 0.220 0.125 C29 6V3 29 6V3 C30 C24 C 0 1 Y N N -11.721 -47.966 -14.471 -5.915 0.790 -0.880 C30 6V3 30 6V3 C31 C25 C 0 1 Y N N -12.356 -46.737 -14.438 -6.369 1.933 -1.517 C31 6V3 31 6V3 N32 N5 N 0 1 Y N N -13.571 -46.497 -14.960 -7.515 2.495 -1.193 N32 6V3 32 6V3 C33 C26 C 0 1 Y N N -13.656 -48.813 -15.654 -7.904 0.835 0.447 C33 6V3 33 6V3 C34 C27 C 0 1 Y N N -14.193 -47.532 -15.554 -8.295 1.997 -0.241 C34 6V3 34 6V3 N35 N6 N 0 1 Y N N -15.418 -47.540 -16.155 -9.511 2.377 0.272 N35 6V3 35 6V3 C36 C28 C 0 1 Y N N -15.663 -48.807 -16.633 -9.901 1.504 1.252 C36 6V3 36 6V3 C37 C29 C 0 1 Y N N -14.614 -49.619 -16.350 -8.966 0.555 1.415 C37 6V3 37 6V3 H1 H1 H 0 1 N N N 1.301 -47.344 -18.929 6.314 2.861 -0.132 H1 6V3 38 6V3 H2 H2 H 0 1 N N N -0.465 -45.704 -18.485 4.130 3.873 -0.624 H2 6V3 39 6V3 H3 H3 H 0 1 N N N -2.397 -46.288 -17.138 2.146 2.493 -0.900 H3 6V3 40 6V3 H4 H4 H 0 1 N N N -3.645 -47.939 -15.779 1.095 0.254 -0.934 H4 6V3 41 6V3 H5 H5 H 0 1 N N N -2.083 -51.860 -15.214 3.507 -3.202 -0.216 H5 6V3 42 6V3 H6 H6 H 0 1 N N N -0.138 -51.328 -16.555 5.490 -1.819 0.058 H6 6V3 43 6V3 H7 H7 H 0 1 N N N 0.633 -50.214 -19.956 7.950 1.707 -0.929 H7 6V3 44 6V3 H8 H8 H 0 1 N N N 0.292 -51.508 -18.758 7.413 0.294 -1.868 H8 6V3 45 6V3 H9 H9 H 0 1 N N N 1.883 -52.592 -19.933 8.972 -1.152 -0.610 H9 6V3 46 6V3 H10 H10 H 0 1 N N N 2.643 -51.074 -20.519 9.853 0.195 -1.372 H10 6V3 47 6V3 H11 H11 H 0 1 N N N 4.643 -50.503 -17.629 8.488 -1.058 1.788 H11 6V3 48 6V3 H12 H12 H 0 1 N N N 4.228 -49.987 -19.299 9.025 0.356 2.728 H12 6V3 49 6V3 H14 H14 H 0 1 N N N 2.944 -49.348 -16.723 6.586 0.454 2.231 H14 6V3 50 6V3 H15 H15 H 0 1 N N N 2.921 -48.465 -18.287 7.466 1.801 1.469 H15 6V3 51 6V3 H16 H16 H 0 1 N N N 5.070 -52.729 -18.291 9.033 2.357 0.479 H16 6V3 52 6V3 H17 H17 H 0 1 N N N 3.851 -53.634 -19.251 10.292 2.073 1.705 H17 6V3 53 6V3 H18 H18 H 0 1 N N N 4.752 -52.272 -19.998 10.700 1.992 -0.026 H18 6V3 54 6V3 H19 H19 H 0 1 N N N -3.977 -50.720 -13.763 1.147 -3.240 -1.162 H19 6V3 55 6V3 H20 H20 H 0 1 N N N -5.991 -51.689 -14.040 -1.050 -3.739 -0.461 H20 6V3 56 6V3 H21 H21 H 0 1 N N N -8.187 -51.250 -12.668 -1.793 -0.757 1.281 H21 6V3 57 6V3 H22 H22 H 0 1 N N N -10.616 -50.976 -12.948 -4.056 0.087 1.753 H22 6V3 58 6V3 H23 H23 H 0 1 N N N -10.031 -49.959 -17.053 -5.710 -2.919 -0.796 H23 6V3 59 6V3 H24 H24 H 0 1 N N N -7.601 -50.228 -16.773 -3.447 -3.762 -1.271 H24 6V3 60 6V3 H25 H25 H 0 1 N N N -10.745 -48.103 -14.028 -4.971 0.347 -1.162 H25 6V3 61 6V3 H26 H26 H 0 1 N N N -11.841 -45.916 -13.961 -5.768 2.374 -2.298 H26 6V3 62 6V3 H27 H27 H 0 1 N N N -16.034 -46.757 -16.235 -10.019 3.151 -0.018 H27 6V3 63 6V3 H28 H28 H 0 1 N N N -16.558 -49.110 -17.156 -10.817 1.577 1.820 H28 6V3 64 6V3 H29 H29 H 0 1 N N N -14.520 -50.665 -16.600 -8.998 -0.267 2.115 H29 6V3 65 # 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 6V3 C13 C12 SING N N 1 6V3 C13 N14 SING N N 2 6V3 C12 N11 SING N N 3 6V3 C17 N14 SING N N 4 6V3 N14 C15 SING N N 5 6V3 C15 C16 SING N N 6 6V3 C2 C3 SING Y N 7 6V3 C2 C1 DOUB Y N 8 6V3 C3 C4 DOUB Y N 9 6V3 N11 C16 SING N N 10 6V3 N11 C1 SING N N 11 6V3 C1 C5 SING Y N 12 6V3 C4 C6 SING Y N 13 6V3 C5 C6 SING Y N 14 6V3 C5 C10 DOUB Y N 15 6V3 C6 C7 DOUB Y N 16 6V3 C36 C37 DOUB Y N 17 6V3 C36 N35 SING Y N 18 6V3 C10 C9 SING Y N 19 6V3 C37 C33 SING Y N 20 6V3 N35 C34 SING Y N 21 6V3 C26 C27 DOUB Y N 22 6V3 C26 C25 SING Y N 23 6V3 C7 C8 SING Y N 24 6V3 C27 C22 SING Y N 25 6V3 O21 C19 DOUB N N 26 6V3 C33 C34 DOUB Y N 27 6V3 C33 C29 SING Y N 28 6V3 C9 C8 DOUB Y N 29 6V3 C34 N32 SING Y N 30 6V3 C8 N18 SING N N 31 6V3 O28 C29 SING N N 32 6V3 O28 C25 SING N N 33 6V3 C29 C30 DOUB Y N 34 6V3 C19 N18 SING N N 35 6V3 C19 N20 SING N N 36 6V3 C25 C24 DOUB Y N 37 6V3 N32 C31 DOUB Y N 38 6V3 C22 N20 SING N N 39 6V3 C22 C23 DOUB Y N 40 6V3 C30 C31 SING Y N 41 6V3 C24 C23 SING Y N 42 6V3 C2 H1 SING N N 43 6V3 C3 H2 SING N N 44 6V3 C4 H3 SING N N 45 6V3 C7 H4 SING N N 46 6V3 C9 H5 SING N N 47 6V3 C10 H6 SING N N 48 6V3 C12 H7 SING N N 49 6V3 C12 H8 SING N N 50 6V3 C13 H9 SING N N 51 6V3 C13 H10 SING N N 52 6V3 C15 H11 SING N N 53 6V3 C15 H12 SING N N 54 6V3 C16 H14 SING N N 55 6V3 C16 H15 SING N N 56 6V3 C17 H16 SING N N 57 6V3 C17 H17 SING N N 58 6V3 C17 H18 SING N N 59 6V3 N18 H19 SING N N 60 6V3 N20 H20 SING N N 61 6V3 C23 H21 SING N N 62 6V3 C24 H22 SING N N 63 6V3 C26 H23 SING N N 64 6V3 C27 H24 SING N N 65 6V3 C30 H25 SING N N 66 6V3 C31 H26 SING N N 67 6V3 N35 H27 SING N N 68 6V3 C36 H28 SING N N 69 6V3 C37 H29 SING N N 70 # 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 6V3 InChI InChI 1.03 "InChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)26-4-2-3-20-19-22(7-10-24(20)26)33-29(36)32-21-5-8-23(9-6-21)37-27-12-14-31-28-25(27)11-13-30-28/h2-14,19H,15-18H2,1H3,(H,30,31)(H2,32,33,36)" 6V3 InChIKey InChI 1.03 WQRGBJPKMNUGRL-UHFFFAOYSA-N 6V3 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23" 6V3 SMILES CACTVS 3.385 "CN1CCN(CC1)c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23" 6V3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN1CCN(CC1)c2cccc3c2ccc(c3)NC(=O)Nc4ccc(cc4)Oc5ccnc6c5cc[nH]6" 6V3 SMILES "OpenEye OEToolkits" 2.0.5 "CN1CCN(CC1)c2cccc3c2ccc(c3)NC(=O)Nc4ccc(cc4)Oc5ccnc6c5cc[nH]6" # 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 6V3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6V3 "Create component" 2016-07-01 PDBJ 6V3 "Modify name" 2016-07-05 PDBJ 6V3 "Initial release" 2016-11-16 RCSB #