data_B6Z # _chem_comp.id B6Z _chem_comp.name "[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2018-08-24 _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 423.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6Z _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 6EIQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B6Z CAO C1 C 0 1 N N N -0.261 -32.937 -7.213 -5.781 -0.531 -0.773 CAO B6Z 1 B6Z CAM C2 C 0 1 N N N -1.026 -34.021 -7.831 -7.251 -0.116 -0.690 CAM B6Z 2 B6Z NBC N1 N 0 1 N N N -2.323 -33.432 -8.301 -7.357 1.340 -0.856 NBC B6Z 3 B6Z CAB C3 C 0 1 N N N -3.405 -33.567 -7.296 -8.761 1.770 -0.857 CAB B6Z 4 B6Z CAN C4 C 0 1 N N N -2.305 -32.029 -8.784 -6.592 2.043 0.184 CAN B6Z 5 B6Z CAP C5 C 0 1 N N N -0.894 -31.644 -9.293 -5.121 1.628 0.100 CAP B6Z 6 B6Z NBD N2 N 0 1 N N N 0.158 -32.086 -8.353 -5.015 0.171 0.266 NBD B6Z 7 B6Z CAX C6 C 0 1 Y N N 1.457 -31.772 -8.540 -3.677 -0.238 0.267 CAX B6Z 8 B6Z CAL C7 C 0 1 Y N N 2.372 -32.798 -8.782 -3.363 -1.583 0.407 CAL B6Z 9 B6Z CAZ C8 C 0 1 Y N N 3.727 -32.511 -8.954 -2.039 -1.987 0.402 CAZ B6Z 10 B6Z OAS O1 O 0 1 N N N 4.657 -33.490 -9.202 -1.728 -3.304 0.539 OAS B6Z 11 B6Z CAA C9 C 0 1 N N N 4.724 -34.602 -8.285 -2.819 -4.216 0.684 CAA B6Z 12 B6Z CAJ C10 C 0 1 Y N N 1.911 -30.445 -8.480 -2.664 0.702 0.122 CAJ B6Z 13 B6Z CAK C11 C 0 1 Y N N 3.270 -30.151 -8.662 -1.342 0.300 0.123 CAK B6Z 14 B6Z CAY C12 C 0 1 Y N N 4.185 -31.184 -8.920 -1.024 -1.043 0.257 CAY B6Z 15 B6Z NAR N3 N 0 1 N N N 5.514 -31.023 -9.088 0.318 -1.450 0.252 NAR B6Z 16 B6Z CBA C13 C 0 1 Y N N 6.064 -30.039 -9.817 1.322 -0.510 0.283 CBA B6Z 17 B6Z SAT S1 S 0 1 Y N N 5.438 -29.137 -11.073 2.980 -0.854 0.054 SAT B6Z 18 B6Z NAQ N4 N 0 1 Y N N 7.324 -29.647 -9.597 1.137 0.763 0.486 NAQ B6Z 19 B6Z CAV C14 C 0 1 Y N N 7.765 -28.657 -10.397 2.199 1.534 0.487 CAV B6Z 20 B6Z NAC N5 N 0 1 N N N 9.015 -28.220 -10.225 2.143 2.903 0.690 NAC B6Z 21 B6Z CBB C15 C 0 1 Y N N 6.859 -28.226 -11.295 3.379 0.850 0.255 CBB B6Z 22 B6Z CAU C16 C 0 1 N N N 7.117 -27.249 -12.191 4.667 1.413 0.197 CAU B6Z 23 B6Z OAD O2 O 0 1 N N N 8.273 -26.860 -12.361 4.833 2.587 0.485 OAD B6Z 24 B6Z CAW C17 C 0 1 Y N N 6.098 -26.648 -12.937 5.821 0.582 -0.213 CAW B6Z 25 B6Z CAH C18 C 0 1 Y N N 4.991 -26.044 -12.338 7.094 0.855 0.287 CAH B6Z 26 B6Z CAF C19 C 0 1 Y N N 4.010 -25.431 -13.120 8.166 0.076 -0.099 CAF B6Z 27 B6Z CAE C20 C 0 1 Y N N 4.139 -25.396 -14.507 7.979 -0.974 -0.980 CAE B6Z 28 B6Z CAG C21 C 0 1 Y N N 5.254 -25.977 -15.110 6.719 -1.250 -1.480 CAG B6Z 29 B6Z CAI C22 C 0 1 Y N N 6.231 -26.598 -14.328 5.638 -0.482 -1.098 CAI B6Z 30 B6Z H1 H1 H 0 1 N N N 0.616 -33.334 -6.680 -5.698 -1.608 -0.621 H1 B6Z 31 B6Z H3 H3 H 0 1 N N N -1.217 -34.816 -7.095 -7.815 -0.614 -1.478 H3 B6Z 32 B6Z H6 H6 H 0 1 N N N -3.435 -34.602 -6.925 -9.227 1.492 0.088 H6 B6Z 33 B6Z H9 H9 H 0 1 N N N -2.586 -31.359 -7.958 -6.675 3.119 0.031 H9 B6Z 34 B6Z H11 H11 H 0 1 N N N -0.724 -32.120 -10.270 -4.717 1.913 -0.872 H11 B6Z 35 B6Z H17 H17 H 0 1 N N N 1.209 -29.646 -8.293 -2.911 1.747 0.008 H17 B6Z 36 B6Z H18 H18 H 0 1 N N N 3.613 -29.129 -8.604 -0.556 1.032 0.010 H18 B6Z 37 B6Z H19 H19 H 0 1 N N N 6.126 -31.676 -8.643 0.538 -2.395 0.227 H19 B6Z 38 B6Z H20 H20 H 0 1 N N N 9.448 -28.731 -9.483 1.288 3.336 0.841 H20 B6Z 39 B6Z H21 H21 H 0 1 N N N 9.534 -28.354 -11.069 2.958 3.428 0.681 H21 B6Z 40 B6Z H22 H22 H 0 1 N N N 4.893 -26.051 -11.263 7.241 1.675 0.975 H22 B6Z 41 B6Z H23 H23 H 0 1 N N N 3.148 -24.982 -12.648 9.152 0.286 0.287 H23 B6Z 42 B6Z H24 H24 H 0 1 N N N 3.380 -24.922 -15.111 8.821 -1.581 -1.280 H24 B6Z 43 B6Z H25 H25 H 0 1 N N N 5.363 -25.947 -16.184 6.580 -2.071 -2.168 H25 B6Z 44 B6Z H26 H26 H 0 1 N N N 7.094 -27.042 -14.801 4.655 -0.698 -1.489 H26 B6Z 45 B6Z H2 H2 H 0 1 N N N -0.839 -30.551 -9.403 -4.557 2.125 0.888 H2 B6Z 46 B6Z H4 H4 H 0 1 N N N -3.028 -31.921 -9.606 -6.988 1.783 1.165 H4 B6Z 47 B6Z H7 H7 H 0 1 N N N -0.470 -34.437 -8.684 -7.655 -0.401 0.282 H7 B6Z 48 B6Z H8 H8 H 0 1 N N N -0.889 -32.368 -6.512 -5.385 -0.271 -1.755 H8 B6Z 49 B6Z H5 H5 H 0 1 N N N -3.213 -32.882 -6.457 -8.810 2.852 -0.982 H5 B6Z 50 B6Z H10 H10 H 0 1 N N N -4.370 -33.316 -7.761 -9.289 1.285 -1.679 H10 B6Z 51 B6Z H12 H12 H 0 1 N N N 2.029 -33.821 -8.837 -4.150 -2.313 0.520 H12 B6Z 52 B6Z H13 H13 H 0 1 N N N 5.510 -35.300 -8.611 -3.394 -3.957 1.573 H13 B6Z 53 B6Z H14 H14 H 0 1 N N N 4.958 -34.231 -7.276 -3.462 -4.156 -0.194 H14 B6Z 54 B6Z H15 H15 H 0 1 N N N 3.755 -35.123 -8.269 -2.434 -5.231 0.784 H15 B6Z 55 # 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 B6Z CAG CAE DOUB Y N 1 B6Z CAG CAI SING Y N 2 B6Z CAE CAF SING Y N 3 B6Z CAI CAW DOUB Y N 4 B6Z CAF CAH DOUB Y N 5 B6Z CAW CAH SING Y N 6 B6Z CAW CAU SING N N 7 B6Z OAD CAU DOUB N N 8 B6Z CAU CBB SING N N 9 B6Z CBB SAT SING Y N 10 B6Z CBB CAV DOUB Y N 11 B6Z SAT CBA SING Y N 12 B6Z CAV NAC SING N N 13 B6Z CAV NAQ SING Y N 14 B6Z CBA NAQ DOUB Y N 15 B6Z CBA NAR SING N N 16 B6Z CAP CAN SING N N 17 B6Z CAP NBD SING N N 18 B6Z OAS CAZ SING N N 19 B6Z OAS CAA SING N N 20 B6Z NAR CAY SING N N 21 B6Z CAZ CAY DOUB Y N 22 B6Z CAZ CAL SING Y N 23 B6Z CAY CAK SING Y N 24 B6Z CAN NBC SING N N 25 B6Z CAL CAX DOUB Y N 26 B6Z CAK CAJ DOUB Y N 27 B6Z CAX CAJ SING Y N 28 B6Z CAX NBD SING N N 29 B6Z NBD CAO SING N N 30 B6Z NBC CAM SING N N 31 B6Z NBC CAB SING N N 32 B6Z CAM CAO SING N N 33 B6Z CAO H1 SING N N 34 B6Z CAM H3 SING N N 35 B6Z CAB H6 SING N N 36 B6Z CAN H9 SING N N 37 B6Z CAP H11 SING N N 38 B6Z CAJ H17 SING N N 39 B6Z CAK H18 SING N N 40 B6Z NAR H19 SING N N 41 B6Z NAC H20 SING N N 42 B6Z NAC H21 SING N N 43 B6Z CAH H22 SING N N 44 B6Z CAF H23 SING N N 45 B6Z CAE H24 SING N N 46 B6Z CAG H25 SING N N 47 B6Z CAI H26 SING N N 48 B6Z CAP H2 SING N N 49 B6Z CAN H4 SING N N 50 B6Z CAM H7 SING N N 51 B6Z CAO H8 SING N N 52 B6Z CAB H5 SING N N 53 B6Z CAB H10 SING N N 54 B6Z CAL H12 SING N N 55 B6Z CAA H13 SING N N 56 B6Z CAA H14 SING N N 57 B6Z CAA H15 SING N N 58 # 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 B6Z InChI InChI 1.03 "InChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)" B6Z InChIKey InChI 1.03 FAJIIOCNEPZQTR-UHFFFAOYSA-N B6Z SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4" B6Z SMILES CACTVS 3.385 "COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4" B6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(c(c2)OC)Nc3nc(c(s3)C(=O)c4ccccc4)N" B6Z SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(c(c2)OC)Nc3nc(c(s3)C(=O)c4ccccc4)N" # 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 B6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-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 B6Z "Create component" 2017-09-20 EBI B6Z "Initial release" 2018-08-29 RCSB #