data_8FX # _chem_comp.id 8FX _chem_comp.name "[6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-30 _chem_comp.pdbx_modified_date 2018-02-02 _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 411.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FX _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 5XVG _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 8FX C4 C1 C 0 1 Y N N -7.013 -12.251 18.935 0.510 -1.326 -0.138 C4 8FX 1 8FX C5 C2 C 0 1 Y N N -7.072 -13.640 18.472 1.913 -1.137 -0.211 C5 8FX 2 8FX C6 C3 C 0 1 Y N N -6.271 -14.076 17.332 2.401 0.132 -0.614 C6 8FX 3 8FX N1 N1 N 0 1 Y N N -5.444 -13.159 16.689 1.521 1.097 -0.908 N1 8FX 4 8FX N3 N2 N 0 1 Y N N -6.229 -11.395 18.310 -0.277 -0.308 -0.455 N3 8FX 5 8FX C2 C4 C 0 1 Y N N -5.414 -11.864 17.137 0.225 0.868 -0.823 C2 8FX 6 8FX CAA C5 C 0 1 Y N N -7.884 -14.539 19.091 2.816 -2.158 0.100 CAA 8FX 7 8FX CAB C6 C 0 1 Y N N -7.918 -15.958 18.599 4.158 -1.920 0.012 CAB 8FX 8 8FX CAC C7 C 0 1 Y N N -7.195 -16.361 17.559 4.639 -0.674 -0.384 CAC 8FX 9 8FX CAD C8 C 0 1 Y N N -6.306 -15.364 16.872 3.785 0.342 -0.693 CAD 8FX 10 8FX CAL C9 C 0 1 Y N N -7.667 -10.475 20.630 -1.411 -2.705 0.313 CAL 8FX 11 8FX CAM C10 C 0 1 Y N N -6.951 -9.324 20.180 -2.374 -1.725 0.021 CAM 8FX 12 8FX CAN C11 C 0 1 Y N N -7.171 -8.301 21.089 -3.595 -2.275 0.209 CAN 8FX 13 8FX CAQ C12 C 0 1 N N N -6.569 -6.737 21.071 -4.919 -1.583 0.012 CAQ 8FX 14 8FX CAR C13 C 0 1 N N N -4.503 -10.885 16.449 -0.714 1.968 -1.159 CAR 8FX 15 8FX CAT C14 C 0 1 N N N -4.136 -8.902 15.059 0.743 3.528 0.049 CAT 8FX 16 8FX CAU C15 C 0 1 N N R -4.599 -7.468 15.233 0.347 4.245 1.345 CAU 8FX 17 8FX CAW C16 C 0 1 N N N -6.798 -8.161 15.784 -1.754 4.986 0.386 CAW 8FX 18 8FX CAX C17 C 0 1 N N N -6.480 -9.644 15.582 -1.444 4.300 -0.949 CAX 8FX 19 8FX CAY C18 C 0 1 N N N -3.763 -6.589 14.322 1.607 4.717 2.072 CAY 8FX 20 8FX CBB C19 C 0 1 N N N -6.479 -6.211 19.841 -6.070 -1.980 0.939 CBB 8FX 21 8FX CBC C20 C 0 1 N N N -5.254 -6.716 21.330 -6.081 -2.420 -0.526 CBC 8FX 22 8FX NAK N3 N 0 1 N N N -7.790 -11.796 20.045 -0.022 -2.539 0.247 NAK 8FX 23 8FX NAO N4 N 0 1 Y N N -8.017 -8.797 22.080 -3.418 -3.553 0.605 NAO 8FX 24 8FX NAP N5 N 0 1 Y N N -8.308 -10.132 21.792 -2.041 -3.802 0.664 NAP 8FX 25 8FX NAS N6 N 0 1 N N N -5.052 -9.810 15.691 -0.481 3.215 -0.704 NAS 8FX 26 8FX NAV N7 N 0 1 N N N -5.987 -7.344 14.907 -0.497 5.403 1.022 NAV 8FX 27 8FX OAZ O1 O 0 1 N N N -3.304 -11.035 16.553 -1.692 1.744 -1.844 OAZ 8FX 28 8FX CL CL1 CL 0 0 N N N -8.953 -17.072 19.419 5.279 -3.188 0.398 CL 8FX 29 8FX H1 H1 H 0 1 N N N -8.497 -14.236 19.927 2.454 -3.128 0.408 H1 8FX 30 8FX H2 H2 H 0 1 N N N -7.246 -17.384 17.215 5.705 -0.511 -0.445 H2 8FX 31 8FX H3 H3 H 0 1 N N N -5.703 -15.660 16.026 4.173 1.303 -0.999 H3 8FX 32 8FX H4 H4 H 0 1 N N N -6.345 -9.262 19.288 -2.174 -0.713 -0.297 H4 8FX 33 8FX H5 H5 H 0 1 N N N -7.162 -6.125 21.767 -4.863 -0.540 -0.302 H5 8FX 34 8FX H6 H6 H 0 1 N N N -4.079 -9.135 13.986 1.384 4.177 -0.547 H6 8FX 35 8FX H7 H7 H 0 1 N N N -3.141 -9.018 15.513 1.271 2.605 0.288 H7 8FX 36 8FX H8 H8 H 0 1 N N N -4.428 -7.163 16.276 -0.207 3.559 1.985 H8 8FX 37 8FX H9 H9 H 0 1 N N N -6.591 -7.886 16.829 -2.379 5.861 0.209 H9 8FX 38 8FX H10 H10 H 0 1 N N N -7.861 -7.985 15.562 -2.279 4.290 1.040 H10 8FX 39 8FX H11 H11 H 0 1 N N N -6.819 -9.967 14.586 -2.361 3.887 -1.370 H11 8FX 40 8FX H12 H12 H 0 1 N N N -6.986 -10.243 16.353 -1.013 5.023 -1.641 H12 8FX 41 8FX H13 H13 H 0 1 N N N -2.700 -6.695 14.584 2.160 5.404 1.431 H13 8FX 42 8FX H14 H14 H 0 1 N N N -3.915 -6.895 13.277 1.325 5.227 2.993 H14 8FX 43 8FX H15 H15 H 0 1 N N N -4.068 -5.539 14.444 2.234 3.858 2.309 H15 8FX 44 8FX H16 H16 H 0 1 N N N -6.584 -6.816 18.928 -5.869 -2.743 1.692 H16 8FX 45 8FX H17 H17 H 0 1 N N N -6.747 -5.167 19.622 -6.770 -1.200 1.236 H17 8FX 46 8FX H19 H19 H 0 1 N N N -4.793 -5.972 21.996 -6.789 -1.929 -1.194 H19 8FX 47 8FX H20 H20 H 0 1 N N N -4.630 -7.621 21.303 -5.888 -3.472 -0.738 H20 8FX 48 8FX H22 H22 H 0 1 N N N -8.458 -12.426 20.442 0.566 -3.277 0.473 H22 8FX 49 8FX H23 H23 H 0 1 N N N -8.359 -8.282 22.866 -4.121 -4.188 0.812 H23 8FX 50 8FX H24 H24 H 0 1 N N N -6.262 -6.387 15.004 -0.675 5.961 1.843 H24 8FX 51 # 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 8FX CAY CAU SING N N 1 8FX NAV CAU SING N N 2 8FX NAV CAW SING N N 3 8FX CAT CAU SING N N 4 8FX CAT NAS SING N N 5 8FX CAX NAS SING N N 6 8FX CAX CAW SING N N 7 8FX NAS CAR SING N N 8 8FX CAR OAZ DOUB N N 9 8FX CAR C2 SING N N 10 8FX N1 C2 DOUB Y N 11 8FX N1 C6 SING Y N 12 8FX CAD C6 DOUB Y N 13 8FX CAD CAC SING Y N 14 8FX C2 N3 SING Y N 15 8FX C6 C5 SING Y N 16 8FX CAC CAB DOUB Y N 17 8FX N3 C4 DOUB Y N 18 8FX C5 C4 SING Y N 19 8FX C5 CAA DOUB Y N 20 8FX CAB CAA SING Y N 21 8FX CAB CL SING N N 22 8FX C4 NAK SING N N 23 8FX CBB CAQ SING N N 24 8FX NAK CAL SING N N 25 8FX CAM CAL SING Y N 26 8FX CAM CAN DOUB Y N 27 8FX CAL NAP DOUB Y N 28 8FX CAQ CAN SING N N 29 8FX CAQ CBC SING N N 30 8FX CAN NAO SING Y N 31 8FX NAP NAO SING Y N 32 8FX CAA H1 SING N N 33 8FX CAC H2 SING N N 34 8FX CAD H3 SING N N 35 8FX CAM H4 SING N N 36 8FX CAQ H5 SING N N 37 8FX CAT H6 SING N N 38 8FX CAT H7 SING N N 39 8FX CAU H8 SING N N 40 8FX CAW H9 SING N N 41 8FX CAW H10 SING N N 42 8FX CAX H11 SING N N 43 8FX CAX H12 SING N N 44 8FX CAY H13 SING N N 45 8FX CAY H14 SING N N 46 8FX CAY H15 SING N N 47 8FX CBB H16 SING N N 48 8FX CBB H17 SING N N 49 8FX CBC H19 SING N N 50 8FX CBC H20 SING N N 51 8FX NAK H22 SING N N 52 8FX NAO H23 SING N N 53 8FX NAV H24 SING N N 54 8FX CBB CBC SING N N 55 # 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 8FX InChI InChI 1.03 "InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1" 8FX InChIKey InChI 1.03 RTGFZUPLFGBDKE-LLVKDONJSA-N 8FX SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2" 8FX SMILES CACTVS 3.385 "C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2" 8FX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(CCN1)C(=O)c2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl" 8FX SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(CCN1)C(=O)c2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl" # 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 8FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-chloranyl-4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-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 8FX "Create component" 2017-06-30 PDBJ 8FX "Initial release" 2018-02-07 RCSB #