data_8FR # _chem_comp.id 8FR _chem_comp.name "2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 Cl N7" _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 357.841 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FR _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 5XVF _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 8FR C4 C1 C 0 1 Y N N 77.994 25.531 193.530 -1.472 1.709 0.124 C4 8FR 1 8FR C5 C2 C 0 1 Y N N 77.109 25.788 194.559 -1.923 0.369 0.044 C5 8FR 2 8FR C6 C3 C 0 1 Y N N 76.919 27.111 194.947 -0.957 -0.668 0.070 C6 8FR 3 8FR N1 N1 N 0 1 Y N N 77.566 28.132 194.323 0.321 -0.334 0.169 N1 8FR 4 8FR N3 N2 N 0 1 Y N N 78.631 26.581 192.942 -0.154 1.942 0.222 N3 8FR 5 8FR C2 C4 C 0 1 Y N N 78.436 27.872 193.351 0.702 0.939 0.242 C2 8FR 6 8FR CAA C5 C 0 1 Y N N 76.426 24.749 195.208 -3.293 0.105 -0.058 CAA 8FR 7 8FR CAB C6 C 0 1 Y N N 76.669 23.414 194.785 -4.179 1.144 -0.079 CAB 8FR 8 8FR CAC C7 C 0 1 Y N N 77.559 23.131 193.756 -3.737 2.461 -0.000 CAC 8FR 9 8FR CAD C8 C 0 1 Y N N 78.229 24.202 193.120 -2.408 2.751 0.105 CAD 8FR 10 8FR CAM C9 C 0 1 Y N N 75.857 28.565 196.726 -0.367 -3.004 0.023 CAM 8FR 11 8FR CAN C10 C 0 1 Y N N 76.631 29.723 196.583 0.970 -2.822 0.114 CAN 8FR 12 8FR CAP C11 C 0 1 Y N N 75.068 30.120 198.154 0.536 -4.968 0.005 CAP 8FR 13 8FR CAR C12 C 0 1 N N N 76.621 32.010 197.647 2.971 -4.375 0.181 CAR 8FR 14 8FR CAT C13 C 0 1 N N N 80.340 29.572 193.033 2.801 0.617 -0.765 CAT 8FR 15 8FR CAU C14 C 0 1 N N N 81.231 29.918 191.824 4.301 0.826 -0.543 CAU 8FR 16 8FR CAV C15 C 0 1 N N N 80.496 30.317 190.545 4.596 2.326 -0.461 CAV 8FR 17 8FR CAW C16 C 0 1 N N N 79.053 30.614 190.772 3.767 2.940 0.671 CAW 8FR 18 8FR CAX C17 C 0 1 N N N 78.408 29.433 191.486 2.283 2.670 0.413 CAX 8FR 19 8FR NAL N3 N 0 1 N N N 76.003 27.307 196.006 -1.338 -1.991 -0.004 NAL 8FR 20 8FR NAO N4 N 0 1 Y N N 76.129 30.690 197.466 1.540 -4.071 0.103 NAO 8FR 21 8FR NAQ N5 N 0 1 Y N N 74.899 28.800 197.705 -0.600 -4.326 -0.042 NAQ 8FR 22 8FR NAS N6 N 0 1 N N N 79.104 28.966 192.647 2.052 1.221 0.344 NAS 8FR 23 8FR NAY N7 N 0 1 N N N 81.058 31.514 189.960 6.025 2.531 -0.189 NAY 8FR 24 8FR CL CL1 CL 0 0 N N N 75.813 22.128 195.568 -5.879 0.817 -0.205 CL 8FR 25 8FR H1 H1 H 0 1 N N N 75.733 24.958 196.009 -3.647 -0.914 -0.120 H1 8FR 26 8FR H2 H2 H 0 1 N N N 77.736 22.111 193.447 -4.457 3.266 -0.019 H2 8FR 27 8FR H3 H3 H 0 1 N N N 78.923 24.001 192.317 -2.079 3.778 0.166 H3 8FR 28 8FR H4 H4 H 0 1 N N N 77.467 29.849 195.911 1.489 -1.878 0.183 H4 8FR 29 8FR H5 H5 H 0 1 N N N 74.471 30.610 198.909 0.652 -6.041 -0.029 H5 8FR 30 8FR H6 H6 H 0 1 N N N 76.018 32.525 198.409 3.262 -4.489 1.225 H6 8FR 31 8FR H7 H7 H 0 1 N N N 77.670 31.968 197.976 3.176 -5.301 -0.357 H7 8FR 32 8FR H8 H8 H 0 1 N N N 76.556 32.559 196.696 3.540 -3.561 -0.268 H8 8FR 33 8FR H9 H9 H 0 1 N N N 80.886 28.875 193.685 2.504 1.087 -1.703 H9 8FR 34 8FR H10 H10 H 0 1 N N N 80.122 30.497 193.586 2.586 -0.451 -0.810 H10 8FR 35 8FR H11 H11 H 0 1 N N N 81.848 29.036 191.597 4.601 0.344 0.387 H11 8FR 36 8FR H12 H12 H 0 1 N N N 81.882 30.756 192.114 4.856 0.390 -1.374 H12 8FR 37 8FR H13 H13 H 0 1 N N N 80.578 29.487 189.827 4.332 2.801 -1.405 H13 8FR 38 8FR H14 H14 H 0 1 N N N 78.956 31.517 191.392 4.059 2.491 1.620 H14 8FR 39 8FR H15 H15 H 0 1 N N N 78.554 30.777 189.805 3.940 4.015 0.707 H15 8FR 40 8FR H16 H16 H 0 1 N N N 77.396 29.734 191.794 1.690 3.093 1.224 H16 8FR 41 8FR H17 H17 H 0 1 N N N 78.341 28.599 190.772 1.988 3.130 -0.530 H17 8FR 42 8FR H18 H18 H 0 1 N N N 75.423 26.539 196.276 -2.278 -2.221 -0.076 H18 8FR 43 8FR H19 H19 H 0 1 N N N 82.032 31.374 189.784 6.593 2.134 -0.923 H19 8FR 44 8FR H20 H20 H 0 1 N N N 80.590 31.716 189.100 6.232 3.510 -0.061 H20 8FR 45 # 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 8FR NAY CAV SING N N 1 8FR CAV CAW SING N N 2 8FR CAV CAU SING N N 3 8FR CAW CAX SING N N 4 8FR CAX NAS SING N N 5 8FR CAU CAT SING N N 6 8FR NAS CAT SING N N 7 8FR NAS C2 SING N N 8 8FR N3 C2 DOUB Y N 9 8FR N3 C4 SING Y N 10 8FR CAD C4 DOUB Y N 11 8FR CAD CAC SING Y N 12 8FR C2 N1 SING Y N 13 8FR C4 C5 SING Y N 14 8FR CAC CAB DOUB Y N 15 8FR N1 C6 DOUB Y N 16 8FR C5 C6 SING Y N 17 8FR C5 CAA DOUB Y N 18 8FR CAB CAA SING Y N 19 8FR CAB CL SING N N 20 8FR C6 NAL SING N N 21 8FR NAL CAM SING N N 22 8FR CAN CAM DOUB Y N 23 8FR CAN NAO SING Y N 24 8FR CAM NAQ SING Y N 25 8FR NAO CAR SING N N 26 8FR NAO CAP SING Y N 27 8FR NAQ CAP DOUB Y N 28 8FR CAA H1 SING N N 29 8FR CAC H2 SING N N 30 8FR CAD H3 SING N N 31 8FR CAN H4 SING N N 32 8FR CAP H5 SING N N 33 8FR CAR H6 SING N N 34 8FR CAR H7 SING N N 35 8FR CAR H8 SING N N 36 8FR CAT H9 SING N N 37 8FR CAT H10 SING N N 38 8FR CAU H11 SING N N 39 8FR CAU H12 SING N N 40 8FR CAV H13 SING N N 41 8FR CAW H14 SING N N 42 8FR CAW H15 SING N N 43 8FR CAX H16 SING N N 44 8FR CAX H17 SING N N 45 8FR NAL H18 SING N N 46 8FR NAY H19 SING N N 47 8FR NAY H20 SING N N 48 # 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 8FR InChI InChI 1.03 "InChI=1S/C17H20ClN7/c1-24-9-15(20-10-24)22-16-13-8-11(18)2-3-14(13)21-17(23-16)25-6-4-12(19)5-7-25/h2-3,8-10,12H,4-7,19H2,1H3,(H,21,22,23)" 8FR InChIKey InChI 1.03 FFRWUFYTZPMLTK-UHFFFAOYSA-N 8FR SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1" 8FR SMILES CACTVS 3.385 "Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1" 8FR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC4)N)Cl" 8FR SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC4)N)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 8FR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-azanylpiperidin-1-yl)-6-chloranyl-~{N}-(1-methylimidazol-4-yl)quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8FR "Create component" 2017-06-30 PDBJ 8FR "Initial release" 2018-02-07 RCSB #