data_6X2 # _chem_comp.id 6X2 _chem_comp.name "1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-12 _chem_comp.pdbx_modified_date 2016-12-09 _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 438.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6X2 _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 5KPQ _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 6X2 OAE O1 O 0 1 N N N 11.492 -4.923 -5.530 1.669 2.367 0.470 OAE 6X2 1 6X2 CAZ C1 C 0 1 N N N 10.501 -4.240 -5.797 2.773 1.865 0.385 CAZ 6X2 2 6X2 NAT N1 N 0 1 N N N 10.293 -3.117 -5.011 3.717 2.235 1.265 NAT 6X2 3 6X2 CAY C2 C 0 1 N N N 9.206 -2.295 -5.246 4.961 1.712 1.220 CAY 6X2 4 6X2 OAD O2 O 0 1 N N N 9.073 -1.315 -4.509 5.810 2.053 2.021 OAD 6X2 5 6X2 CBA C3 C 0 1 Y N N 8.329 -2.617 -6.299 5.264 0.718 0.174 CBA 6X2 6 6X2 CAK C4 C 0 1 Y N N 7.215 -1.809 -6.577 6.523 0.134 0.061 CAK 6X2 7 6X2 CAG C5 C 0 1 Y N N 6.338 -2.127 -7.614 6.755 -0.791 -0.935 CAG 6X2 8 6X2 CAH C6 C 0 1 Y N N 6.572 -3.262 -8.383 5.746 -1.139 -1.820 CAH 6X2 9 6X2 CAL C7 C 0 1 Y N N 7.677 -4.071 -8.120 4.493 -0.566 -1.719 CAL 6X2 10 6X2 CBB C8 C 0 1 Y N N 8.576 -3.772 -7.082 4.241 0.365 -0.723 CBB 6X2 11 6X2 NBF N2 N 0 1 N N N 9.658 -4.561 -6.817 2.995 0.960 -0.584 NBF 6X2 12 6X2 CAR C9 C 0 1 N N N 9.982 -5.790 -7.577 1.914 0.604 -1.505 CAR 6X2 13 6X2 CAV C10 C 0 1 Y N N 10.642 -5.536 -8.796 1.141 -0.563 -0.946 CAV 6X2 14 6X2 CAM C11 C 0 1 Y N N 11.676 -4.584 -8.902 0.057 -0.339 -0.124 CAM 6X2 15 6X2 CAI C12 C 0 1 Y N N 10.306 -6.302 -9.918 1.519 -1.856 -1.263 CAI 6X2 16 6X2 CAJ C13 C 0 1 Y N N 10.963 -6.097 -11.128 0.817 -2.934 -0.755 CAJ 6X2 17 6X2 CAW C14 C 0 1 Y N N 11.973 -5.144 -11.225 -0.269 -2.724 0.075 CAW 6X2 18 6X2 FAF F1 F 0 1 N N N 12.581 -4.965 -12.358 -0.955 -3.777 0.572 FAF 6X2 19 6X2 CAX C15 C 0 1 Y N N 12.342 -4.384 -10.112 -0.659 -1.420 0.394 CAX 6X2 20 6X2 CAU C16 C 0 1 N N N 13.339 -3.403 -10.234 -1.817 -1.187 1.281 CAU 6X2 21 6X2 OAC O3 O 0 1 N N N 12.956 -2.238 -10.338 -1.921 -1.807 2.321 OAC 6X2 22 6X2 NBD N3 N 0 1 N N N 14.651 -3.734 -10.301 -2.759 -0.287 0.936 NBD 6X2 23 6X2 CAS C17 C 0 1 N N N 15.689 -2.684 -10.447 -3.854 0.052 1.858 CAS 6X2 24 6X2 CBC C18 C 0 1 N N R 16.750 -2.921 -9.420 -5.182 -0.082 1.107 CBC 6X2 25 6X2 CAB C19 C 0 1 N N N 16.139 -2.736 -8.024 -6.324 0.413 1.996 CAB 6X2 26 6X2 CAO C20 C 0 1 N N N 15.081 -5.123 -10.125 -2.716 0.388 -0.370 CAO 6X2 27 6X2 CAQ C21 C 0 1 N N N 16.543 -5.273 -10.331 -4.087 0.242 -1.039 CAQ 6X2 28 6X2 NBE N4 N 0 1 N N N 17.371 -4.270 -9.586 -5.131 0.726 -0.120 NBE 6X2 29 6X2 CAP C22 C 0 1 N N N 18.687 -4.090 -10.225 -6.441 0.764 -0.784 CAP 6X2 30 6X2 CAN C23 C 0 1 N N N 19.462 -5.402 -10.128 -6.456 1.891 -1.818 CAN 6X2 31 6X2 CAA C24 C 0 1 N N N 20.852 -5.155 -10.755 -7.820 1.931 -2.509 CAA 6X2 32 6X2 H1 H1 H 0 1 N N N 10.931 -2.901 -4.272 3.501 2.891 1.946 H1 6X2 33 6X2 H2 H2 H 0 1 N N N 7.034 -0.928 -5.979 7.311 0.403 0.748 H2 6X2 34 6X2 H3 H3 H 0 1 N N N 5.485 -1.497 -7.818 7.730 -1.248 -1.027 H3 6X2 35 6X2 H4 H4 H 0 1 N N N 5.896 -3.517 -9.186 5.941 -1.864 -2.596 H4 6X2 36 6X2 H5 H5 H 0 1 N N N 7.846 -4.947 -8.728 3.713 -0.843 -2.412 H5 6X2 37 6X2 H6 H6 H 0 1 N N N 9.045 -6.324 -7.792 1.245 1.456 -1.629 H6 6X2 38 6X2 H7 H7 H 0 1 N N N 10.631 -6.424 -6.955 2.336 0.330 -2.472 H7 6X2 39 6X2 H8 H8 H 0 1 N N N 11.956 -4.002 -8.036 -0.238 0.672 0.119 H8 6X2 40 6X2 H9 H9 H 0 1 N N N 9.535 -7.054 -9.845 2.366 -2.025 -1.911 H9 6X2 41 6X2 H10 H10 H 0 1 N N N 10.688 -6.680 -11.995 1.117 -3.940 -1.007 H10 6X2 42 6X2 H11 H11 H 0 1 N N N 16.129 -2.734 -11.454 -3.842 -0.632 2.706 H11 6X2 43 6X2 H12 H12 H 0 1 N N N 15.238 -1.692 -10.293 -3.733 1.077 2.209 H12 6X2 44 6X2 H13 H13 H 0 1 N N N 17.534 -2.160 -9.549 -5.350 -1.127 0.847 H13 6X2 45 6X2 H14 H14 H 0 1 N N N 16.911 -2.908 -7.260 -6.227 1.488 2.149 H14 6X2 46 6X2 H15 H15 H 0 1 N N N 15.749 -1.712 -7.927 -7.279 0.199 1.515 H15 6X2 47 6X2 H16 H16 H 0 1 N N N 15.319 -3.455 -7.885 -6.281 -0.096 2.959 H16 6X2 48 6X2 H17 H17 H 0 1 N N N 14.551 -5.756 -10.853 -2.488 1.445 -0.230 H17 6X2 49 6X2 H18 H18 H 0 1 N N N 14.829 -5.448 -9.105 -1.950 -0.071 -0.995 H18 6X2 50 6X2 H19 H19 H 0 1 N N N 16.837 -6.279 -9.999 -4.108 0.829 -1.957 H19 6X2 51 6X2 H20 H20 H 0 1 N N N 16.754 -5.165 -11.405 -4.267 -0.807 -1.273 H20 6X2 52 6X2 H22 H22 H 0 1 N N N 19.243 -3.293 -9.710 -6.624 -0.189 -1.281 H22 6X2 53 6X2 H23 H23 H 0 1 N N N 18.551 -3.818 -11.282 -7.220 0.941 -0.041 H23 6X2 54 6X2 H24 H24 H 0 1 N N N 18.934 -6.194 -10.680 -6.273 2.843 -1.320 H24 6X2 55 6X2 H25 H25 H 0 1 N N N 19.571 -5.699 -9.075 -5.677 1.714 -2.560 H25 6X2 56 6X2 H26 H26 H 0 1 N N N 21.446 -6.079 -10.706 -7.831 2.734 -3.246 H26 6X2 57 6X2 H27 H27 H 0 1 N N N 20.732 -4.852 -11.806 -8.003 0.979 -3.007 H27 6X2 58 6X2 H28 H28 H 0 1 N N N 21.368 -4.357 -10.200 -8.599 2.108 -1.767 H28 6X2 59 # 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 6X2 FAF CAW SING N N 1 6X2 CAW CAJ DOUB Y N 2 6X2 CAW CAX SING Y N 3 6X2 CAJ CAI SING Y N 4 6X2 CAA CAN SING N N 5 6X2 CAS NBD SING N N 6 6X2 CAS CBC SING N N 7 6X2 OAC CAU DOUB N N 8 6X2 CAQ CAO SING N N 9 6X2 CAQ NBE SING N N 10 6X2 NBD CAU SING N N 11 6X2 NBD CAO SING N N 12 6X2 CAU CAX SING N N 13 6X2 CAP CAN SING N N 14 6X2 CAP NBE SING N N 15 6X2 CAX CAM DOUB Y N 16 6X2 CAI CAV DOUB Y N 17 6X2 NBE CBC SING N N 18 6X2 CBC CAB SING N N 19 6X2 CAM CAV SING Y N 20 6X2 CAV CAR SING N N 21 6X2 CAH CAL SING Y N 22 6X2 CAH CAG DOUB Y N 23 6X2 CAL CBB DOUB Y N 24 6X2 CAG CAK SING Y N 25 6X2 CAR NBF SING N N 26 6X2 CBB NBF SING N N 27 6X2 CBB CBA SING Y N 28 6X2 NBF CAZ SING N N 29 6X2 CAK CBA DOUB Y N 30 6X2 CBA CAY SING N N 31 6X2 CAZ OAE DOUB N N 32 6X2 CAZ NAT SING N N 33 6X2 CAY NAT SING N N 34 6X2 CAY OAD DOUB N N 35 6X2 NAT H1 SING N N 36 6X2 CAK H2 SING N N 37 6X2 CAG H3 SING N N 38 6X2 CAH H4 SING N N 39 6X2 CAL H5 SING N N 40 6X2 CAR H6 SING N N 41 6X2 CAR H7 SING N N 42 6X2 CAM H8 SING N N 43 6X2 CAI H9 SING N N 44 6X2 CAJ H10 SING N N 45 6X2 CAS H11 SING N N 46 6X2 CAS H12 SING N N 47 6X2 CBC H13 SING N N 48 6X2 CAB H14 SING N N 49 6X2 CAB H15 SING N N 50 6X2 CAB H16 SING N N 51 6X2 CAO H17 SING N N 52 6X2 CAO H18 SING N N 53 6X2 CAQ H19 SING N N 54 6X2 CAQ H20 SING N N 55 6X2 CAP H22 SING N N 56 6X2 CAP H23 SING N N 57 6X2 CAN H24 SING N N 58 6X2 CAN H25 SING N N 59 6X2 CAA H26 SING N N 60 6X2 CAA H27 SING N N 61 6X2 CAA H28 SING N N 62 # 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 6X2 InChI InChI 1.03 "InChI=1S/C24H27FN4O3/c1-3-10-27-11-12-28(14-16(27)2)23(31)19-13-17(8-9-20(19)25)15-29-21-7-5-4-6-18(21)22(30)26-24(29)32/h4-9,13,16H,3,10-12,14-15H2,1-2H3,(H,26,30,32)/t16-/m1/s1" 6X2 InChIKey InChI 1.03 LVZZNRAHJDTKAL-MRXNPFEDSA-N 6X2 SMILES_CANONICAL CACTVS 3.385 "CCCN1CCN(C[C@H]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6X2 SMILES CACTVS 3.385 "CCCN1CCN(C[CH]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 6X2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCN1CCN(C[C@H]1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" 6X2 SMILES "OpenEye OEToolkits" 2.0.5 "CCCN1CCN(CC1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" # 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 6X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[[4-fluoranyl-3-[(3~{R})-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6X2 "Create component" 2016-07-12 PDBJ 6X2 "Initial release" 2016-12-14 RCSB #