data_B6H # _chem_comp.id B6H _chem_comp.name "~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-19 _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 494.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6H _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 6EIR _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 B6H CAQ C1 C 0 1 N N N -9.677 110.732 277.259 -6.788 1.178 -0.121 CAQ B6H 1 B6H CAO C2 C 0 1 N N N -10.312 112.095 277.087 -8.306 1.371 -0.104 CAO B6H 2 B6H NBH N1 N 0 1 N N N -11.024 112.509 278.325 -8.881 0.617 1.019 NBH B6H 3 B6H CAC C3 C 0 1 N N N -11.566 113.891 278.230 -10.330 0.838 1.115 CAC B6H 4 B6H CAP C4 C 0 1 N N N -12.122 111.589 278.650 -8.573 -0.815 0.900 CAP B6H 5 B6H CAR C5 C 0 1 N N N -11.451 110.322 279.142 -7.055 -1.008 0.883 CAR B6H 6 B6H NBI N2 N 0 1 N N N -10.458 109.818 278.156 -6.480 -0.254 -0.239 NBI B6H 7 B6H CBC C6 C 0 1 Y N N -10.199 108.497 278.104 -5.100 -0.465 -0.331 CBC B6H 8 B6H CAN C7 C 0 1 Y N N -11.202 107.582 277.764 -4.601 -1.755 -0.456 CAN B6H 9 B6H CBF C8 C 0 1 Y N N -10.914 106.214 277.716 -3.236 -1.962 -0.546 CBF B6H 10 B6H OAV O1 O 0 1 N N N -11.858 105.280 277.396 -2.745 -3.224 -0.669 OAV B6H 11 B6H CAB C9 C 0 1 N N N -12.952 105.258 278.328 -3.697 -4.290 -0.698 CAB B6H 12 B6H CAL C10 C 0 1 Y N N -8.909 108.034 278.384 -4.230 0.617 -0.302 CAL B6H 13 B6H CAM C11 C 0 1 Y N N -8.621 106.671 278.333 -2.866 0.412 -0.392 CAM B6H 14 B6H CBD C12 C 0 1 Y N N -9.621 105.755 277.988 -2.364 -0.875 -0.512 CBD B6H 15 B6H NAU N3 N 0 1 N N N -9.409 104.429 277.930 -0.980 -1.083 -0.603 NAU B6H 16 B6H CBE C13 C 0 1 Y N N -8.495 103.932 277.080 -0.111 -0.036 -0.391 CBE B6H 17 B6H SAW S1 S 0 1 Y N N -7.597 104.745 275.963 1.586 -0.134 -0.559 SAW B6H 18 B6H NAS N4 N 0 1 Y N N -8.166 102.639 277.015 -0.473 1.165 -0.039 NAS B6H 19 B6H CBA C14 C 0 1 Y N N -7.223 102.352 276.093 0.477 2.056 0.125 CBA B6H 20 B6H NAD N5 N 0 1 N N N -6.826 101.088 275.952 0.230 3.368 0.498 NAD B6H 21 B6H CBG C15 C 0 1 Y N N -6.783 103.421 275.401 1.746 1.562 -0.111 CBG B6H 22 B6H CAY C16 C 0 1 N N N -5.845 103.385 274.430 2.950 2.285 -0.014 CAY B6H 23 B6H OAF O2 O 0 1 N N N -5.273 102.331 274.145 2.925 3.488 0.186 OAF B6H 24 B6H CBB C17 C 0 1 Y N N -5.502 104.558 273.739 4.246 1.587 -0.154 CBB B6H 25 B6H CAK C18 C 0 1 Y N N -4.164 104.962 273.710 4.365 0.249 0.229 CAK B6H 26 B6H CAI C19 C 0 1 Y N N -3.782 106.115 273.017 5.573 -0.399 0.097 CAI B6H 27 B6H CAJ C20 C 0 1 Y N N -6.445 105.321 273.038 5.351 2.262 -0.677 CAJ B6H 28 B6H CAH C21 C 0 1 Y N N -6.065 106.475 272.350 6.557 1.608 -0.806 CAH B6H 29 B6H CAZ C22 C 0 1 Y N N -4.729 106.885 272.341 6.674 0.278 -0.418 CAZ B6H 30 B6H NAT N6 N 0 1 N N N -4.333 107.977 271.669 7.896 -0.381 -0.550 NAT B6H 31 B6H CAX C23 C 0 1 N N N -4.849 109.196 271.956 8.329 -1.201 0.428 CAX B6H 32 B6H OAE O3 O 0 1 N N N -5.695 109.430 272.823 7.622 -1.428 1.387 OAE B6H 33 B6H CAG C24 C 0 1 N N N -4.292 110.334 271.087 9.692 -1.836 0.331 CAG B6H 34 B6H CAA C25 C 0 1 N N N -4.773 111.775 271.287 9.935 -2.713 1.560 CAA B6H 35 B6H H1 H1 H 0 1 N N N -9.592 110.260 276.269 -6.363 1.713 -0.970 H1 B6H 36 B6H H2 H2 H 0 1 N N N -8.673 110.867 277.688 -6.361 1.566 0.804 H2 B6H 37 B6H H3 H3 H 0 1 N N N -9.527 112.832 276.859 -8.537 2.430 0.013 H3 B6H 38 B6H H4 H4 H 0 1 N N N -11.030 112.055 276.255 -8.729 1.008 -1.040 H4 B6H 39 B6H H6 H6 H 0 1 N N N -12.081 114.149 279.167 -10.809 0.510 0.192 H6 B6H 40 B6H H7 H7 H 0 1 N N N -10.740 114.598 278.060 -10.730 0.268 1.954 H7 B6H 41 B6H H8 H8 H 0 1 N N N -12.277 113.949 277.393 -10.526 1.899 1.269 H8 B6H 42 B6H H9 H9 H 0 1 N N N -12.762 112.016 279.436 -8.998 -1.350 1.750 H9 B6H 43 B6H H10 H10 H 0 1 N N N -12.728 111.382 277.756 -8.999 -1.203 -0.025 H10 B6H 44 B6H H11 H11 H 0 1 N N N -12.218 109.550 279.304 -6.632 -0.645 1.820 H11 B6H 45 B6H H12 H12 H 0 1 N N N -10.937 110.534 280.091 -6.824 -2.067 0.767 H12 B6H 46 B6H H13 H13 H 0 1 N N N -12.198 107.932 277.539 -5.278 -2.596 -0.482 H13 B6H 47 B6H H14 H14 H 0 1 N N N -13.679 104.491 278.023 -4.272 -4.288 0.228 H14 B6H 48 B6H H15 H15 H 0 1 N N N -12.572 105.024 279.333 -4.370 -4.153 -1.544 H15 B6H 49 B6H H16 H16 H 0 1 N N N -13.442 106.243 278.341 -3.174 -5.241 -0.799 H16 B6H 50 B6H H17 H17 H 0 1 N N N -8.131 108.737 278.641 -4.619 1.620 -0.209 H17 B6H 51 B6H H18 H18 H 0 1 N N N -7.625 106.322 278.560 -2.191 1.255 -0.369 H18 B6H 52 B6H H19 H19 H 0 1 N N N -9.931 103.813 278.519 -0.634 -1.964 -0.816 H19 B6H 53 B6H H20 H20 H 0 1 N N N -7.324 100.508 276.597 -0.680 3.665 0.650 H20 B6H 54 B6H H21 H21 H 0 1 N N N -7.011 100.783 275.018 0.968 3.988 0.607 H21 B6H 55 B6H H22 H22 H 0 1 N N N -3.418 104.378 274.228 3.510 -0.277 0.629 H22 B6H 56 B6H H23 H23 H 0 1 N N N -2.744 106.412 273.005 5.665 -1.433 0.394 H23 B6H 57 B6H H24 H24 H 0 1 N N N -7.480 105.012 273.030 5.261 3.295 -0.978 H24 B6H 58 B6H H25 H25 H 0 1 N N N -6.808 107.054 271.822 7.412 2.130 -1.210 H25 B6H 59 B6H H26 H26 H 0 1 N N N -3.647 107.890 270.946 8.435 -0.250 -1.346 H26 B6H 60 B6H H27 H27 H 0 1 N N N -4.514 110.070 270.043 9.744 -2.450 -0.569 H27 B6H 61 B6H H28 H28 H 0 1 N N N -3.203 110.342 271.239 10.454 -1.058 0.283 H28 B6H 62 B6H H29 H29 H 0 1 N N N -4.259 112.436 270.574 9.884 -2.100 2.460 H29 B6H 63 B6H H30 H30 H 0 1 N N N -5.859 111.826 271.117 9.174 -3.492 1.607 H30 B6H 64 B6H H31 H31 H 0 1 N N N -4.547 112.098 272.314 10.921 -3.173 1.490 H31 B6H 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 B6H CAG CAA SING N N 1 B6H CAG CAX SING N N 2 B6H NAT CAX SING N N 3 B6H NAT CAZ SING N N 4 B6H CAX OAE DOUB N N 5 B6H CAZ CAH DOUB Y N 6 B6H CAZ CAI SING Y N 7 B6H CAH CAJ SING Y N 8 B6H CAI CAK DOUB Y N 9 B6H CAJ CBB DOUB Y N 10 B6H CAK CBB SING Y N 11 B6H CBB CAY SING N N 12 B6H OAF CAY DOUB N N 13 B6H CAY CBG SING N N 14 B6H CBG SAW SING Y N 15 B6H CBG CBA DOUB Y N 16 B6H NAD CBA SING N N 17 B6H SAW CBE SING Y N 18 B6H CBA NAS SING Y N 19 B6H NAS CBE DOUB Y N 20 B6H CBE NAU SING N N 21 B6H CAO CAQ SING N N 22 B6H CAO NBH SING N N 23 B6H CAQ NBI SING N N 24 B6H OAV CBF SING N N 25 B6H OAV CAB SING N N 26 B6H CBF CAN DOUB Y N 27 B6H CBF CBD SING Y N 28 B6H CAN CBC SING Y N 29 B6H NAU CBD SING N N 30 B6H CBD CAM DOUB Y N 31 B6H CBC NBI SING N N 32 B6H CBC CAL DOUB Y N 33 B6H NBI CAR SING N N 34 B6H CAC NBH SING N N 35 B6H NBH CAP SING N N 36 B6H CAM CAL SING Y N 37 B6H CAP CAR SING N N 38 B6H CAQ H1 SING N N 39 B6H CAQ H2 SING N N 40 B6H CAO H3 SING N N 41 B6H CAO H4 SING N N 42 B6H CAC H6 SING N N 43 B6H CAC H7 SING N N 44 B6H CAC H8 SING N N 45 B6H CAP H9 SING N N 46 B6H CAP H10 SING N N 47 B6H CAR H11 SING N N 48 B6H CAR H12 SING N N 49 B6H CAN H13 SING N N 50 B6H CAB H14 SING N N 51 B6H CAB H15 SING N N 52 B6H CAB H16 SING N N 53 B6H CAL H17 SING N N 54 B6H CAM H18 SING N N 55 B6H NAU H19 SING N N 56 B6H NAD H20 SING N N 57 B6H NAD H21 SING N N 58 B6H CAK H22 SING N N 59 B6H CAI H23 SING N N 60 B6H CAJ H24 SING N N 61 B6H CAH H25 SING N N 62 B6H NAT H26 SING N N 63 B6H CAG H27 SING N N 64 B6H CAG H28 SING N N 65 B6H CAA H29 SING N N 66 B6H CAA H30 SING N N 67 B6H CAA H31 SING N N 68 # 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 B6H InChI InChI 1.03 "InChI=1S/C25H30N6O3S/c1-4-21(32)27-17-7-5-16(6-8-17)22(33)23-24(26)29-25(35-23)28-19-10-9-18(15-20(19)34-3)31-13-11-30(2)12-14-31/h5-10,15H,4,11-14,26H2,1-3H3,(H,27,32)(H,28,29)" B6H InChIKey InChI 1.03 SSVRRCACHPATAI-UHFFFAOYSA-N B6H SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N" B6H SMILES CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N" B6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(cc3OC)N4CCN(CC4)C)N" B6H SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(cc3OC)N4CCN(CC4)C)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 B6H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B6H "Create component" 2017-09-19 EBI B6H "Initial release" 2018-08-29 RCSB #