data_90W # _chem_comp.id 90W _chem_comp.name "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-31 _chem_comp.pdbx_modified_date 2017-06-02 _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 484.998 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90W _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 5NK6 _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 90W CAS C1 C 0 1 N N N -81.736 -14.992 11.136 6.437 -1.310 -1.064 CAS 90W 1 90W CAT C2 C 0 1 N N N -81.388 -14.918 12.605 7.132 -2.671 -0.992 CAT 90W 2 90W CAU C3 C 0 1 N N N -80.121 -14.085 12.780 8.396 -2.554 -0.139 CAU 90W 3 90W OAV O1 O 0 1 N N N -80.236 -13.326 13.995 9.045 -3.825 -0.071 OAV 90W 4 90W CAW C4 C 0 1 N N N -79.894 -13.163 11.564 8.019 -2.098 1.273 CAW 90W 5 90W CAX C5 C 0 1 N N N -81.206 -12.515 11.125 7.324 -0.737 1.200 CAX 90W 6 90W CAR C6 C 0 1 N N N -82.211 -13.602 10.701 6.060 -0.854 0.347 CAR 90W 7 90W NAQ N1 N 0 1 N N N -82.480 -13.609 9.251 5.395 0.449 0.278 NAQ 90W 8 90W CAP C7 C 0 1 N N N -83.744 -13.461 8.834 4.070 0.518 0.041 CAP 90W 9 90W OAY O2 O 0 1 N N N -84.681 -13.307 9.614 3.427 -0.502 -0.116 OAY 90W 10 90W CAO C8 C 0 1 Y N N -83.990 -13.515 7.467 3.398 1.834 -0.030 CAO 90W 11 90W CAZ C9 C 0 1 Y N N -85.321 -13.526 7.071 2.027 1.907 -0.275 CAZ 90W 12 90W CAN C10 C 0 1 Y N N -82.979 -13.570 6.515 4.134 3.006 0.155 CAN 90W 13 90W CAM C11 C 0 1 Y N N -83.326 -13.628 5.167 3.504 4.233 0.090 CAM 90W 14 90W CAL C12 C 0 1 Y N N -84.665 -13.638 4.781 2.147 4.306 -0.157 CAL 90W 15 90W CAK C13 C 0 1 Y N N -85.681 -13.602 5.731 1.405 3.145 -0.338 CAK 90W 16 90W NAJ N2 N 0 1 N N N -86.956 -13.596 5.291 0.032 3.224 -0.589 NAJ 90W 17 90W CAI C14 C 0 1 Y N N -88.028 -14.094 5.941 -0.795 2.176 -0.242 CAI 90W 18 90W SBA S1 S 0 1 Y N N -88.146 -14.856 7.458 -2.455 2.072 -0.636 SBA 90W 19 90W NAH N3 N 0 1 Y N N -89.258 -14.044 5.396 -0.418 1.124 0.427 NAH 90W 20 90W CAG C15 C 0 1 Y N N -90.230 -14.596 6.175 -1.326 0.215 0.676 CAG 90W 21 90W CAF C16 C 0 1 Y N N -89.798 -15.096 7.365 -2.565 0.515 0.182 CAF 90W 22 90W CAE C17 C 0 1 N N N -90.464 -15.718 8.378 -3.766 -0.309 0.307 CAE 90W 23 90W OBB O3 O 0 1 N N N -89.864 -15.941 9.426 -3.715 -1.373 0.897 OBB 90W 24 90W NAD N4 N 0 1 N N N -91.756 -16.093 8.210 -4.929 0.108 -0.231 NAD 90W 25 90W CAC C18 C 0 1 Y N N -92.397 -16.734 9.235 -6.102 -0.622 -0.013 CAC 90W 26 90W CAB C19 C 0 1 Y N N -93.010 -16.001 10.258 -6.132 -1.987 -0.273 CAB 90W 27 90W CLA CL1 CL 0 0 N N N -92.963 -14.273 10.306 -4.713 -2.789 -0.870 CLA 90W 28 90W CBG C20 C 0 1 Y N N -93.672 -16.681 11.280 -7.293 -2.704 -0.056 CBG 90W 29 90W CBF C21 C 0 1 Y N N -93.730 -18.072 11.287 -8.424 -2.065 0.420 CBF 90W 30 90W CBE C22 C 0 1 Y N N -93.129 -18.799 10.266 -8.397 -0.708 0.679 CBE 90W 31 90W CBC C23 C 0 1 Y N N -92.461 -18.135 9.238 -7.238 0.015 0.469 CBC 90W 32 90W CBD C24 C 0 1 N N N -91.870 -18.894 8.230 -7.209 1.493 0.759 CBD 90W 33 90W H1 H1 H 0 1 N N N -82.537 -15.729 10.977 7.112 -0.581 -1.513 H1 90W 34 90W H2 H2 H 0 1 N N N -80.849 -15.284 10.555 5.536 -1.393 -1.672 H2 90W 35 90W H3 H3 H 0 1 N N N -82.216 -14.448 13.156 6.457 -3.400 -0.543 H3 90W 36 90W H4 H4 H 0 1 N N N -81.218 -15.933 12.994 7.401 -2.996 -1.997 H4 90W 37 90W H5 H5 H 0 1 N N N -79.264 -14.770 12.855 9.071 -1.825 -0.587 H5 90W 38 90W H6 H6 H 0 1 N N N -80.375 -13.917 14.726 9.856 -3.825 0.456 H6 90W 39 90W H7 H7 H 0 1 N N N -79.488 -13.757 10.732 7.344 -2.827 1.721 H7 90W 40 90W H8 H8 H 0 1 N N N -79.176 -12.376 11.837 8.920 -2.014 1.880 H8 90W 41 90W H9 H9 H 0 1 N N N -81.015 -11.844 10.275 7.055 -0.412 2.205 H9 90W 42 90W H10 H10 H 0 1 N N N -81.625 -11.937 11.962 7.999 -0.008 0.751 H10 90W 43 90W H11 H11 H 0 1 N N N -83.157 -13.397 11.224 5.385 -1.583 0.796 H11 90W 44 90W H12 H12 H 0 1 N N N -81.735 -13.722 8.594 5.908 1.263 0.402 H12 90W 45 90W H13 H13 H 0 1 N N N -86.095 -13.474 7.823 1.452 1.004 -0.415 H13 90W 46 90W H14 H14 H 0 1 N N N -81.942 -13.568 6.815 5.195 2.953 0.349 H14 90W 47 90W H15 H15 H 0 1 N N N -82.551 -13.666 4.415 4.075 5.138 0.234 H15 90W 48 90W H16 H16 H 0 1 N N N -84.917 -13.674 3.731 1.660 5.269 -0.206 H16 90W 49 90W H17 H17 H 0 1 N N N -87.123 -13.182 4.396 -0.340 4.017 -1.007 H17 90W 50 90W H18 H18 H 0 1 N N N -91.266 -14.634 5.871 -1.115 -0.693 1.223 H18 90W 51 90W H19 H19 H 0 1 N N N -92.233 -15.904 7.351 -4.953 0.915 -0.769 H19 90W 52 90W H20 H20 H 0 1 N N N -94.145 -16.123 12.074 -7.317 -3.765 -0.258 H20 90W 53 90W H21 H21 H 0 1 N N N -94.242 -18.587 12.086 -9.330 -2.628 0.588 H21 90W 54 90W H22 H22 H 0 1 N N N -93.179 -19.878 10.269 -9.282 -0.212 1.051 H22 90W 55 90W H23 H23 H 0 1 N N N -90.834 -19.134 8.510 -7.502 2.045 -0.135 H23 90W 56 90W H24 H24 H 0 1 N N N -92.437 -19.826 8.093 -7.903 1.719 1.569 H24 90W 57 90W H25 H25 H 0 1 N N N -91.873 -18.321 7.291 -6.201 1.786 1.052 H25 90W 58 # 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 90W CAL CAM DOUB Y N 1 90W CAL CAK SING Y N 2 90W CAM CAN SING Y N 3 90W NAJ CAK SING N N 4 90W NAJ CAI SING N N 5 90W NAH CAI DOUB Y N 6 90W NAH CAG SING Y N 7 90W CAK CAZ DOUB Y N 8 90W CAI SBA SING Y N 9 90W CAG CAF DOUB Y N 10 90W CAN CAO DOUB Y N 11 90W CAZ CAO SING Y N 12 90W CAF SBA SING Y N 13 90W CAF CAE SING N N 14 90W CAO CAP SING N N 15 90W NAD CAE SING N N 16 90W NAD CAC SING N N 17 90W CBD CBC SING N N 18 90W CAE OBB DOUB N N 19 90W CAP NAQ SING N N 20 90W CAP OAY DOUB N N 21 90W CAC CBC DOUB Y N 22 90W CAC CAB SING Y N 23 90W CBC CBE SING Y N 24 90W NAQ CAR SING N N 25 90W CAB CLA SING N N 26 90W CAB CBG DOUB Y N 27 90W CBE CBF DOUB Y N 28 90W CAR CAX SING N N 29 90W CAR CAS SING N N 30 90W CAX CAW SING N N 31 90W CAS CAT SING N N 32 90W CBG CBF SING Y N 33 90W CAW CAU SING N N 34 90W CAT CAU SING N N 35 90W CAU OAV SING N N 36 90W CAS H1 SING N N 37 90W CAS H2 SING N N 38 90W CAT H3 SING N N 39 90W CAT H4 SING N N 40 90W CAU H5 SING N N 41 90W OAV H6 SING N N 42 90W CAW H7 SING N N 43 90W CAW H8 SING N N 44 90W CAX H9 SING N N 45 90W CAX H10 SING N N 46 90W CAR H11 SING N N 47 90W NAQ H12 SING N N 48 90W CAZ H13 SING N N 49 90W CAN H14 SING N N 50 90W CAM H15 SING N N 51 90W CAL H16 SING N N 52 90W NAJ H17 SING N N 53 90W CAG H18 SING N N 54 90W NAD H19 SING N N 55 90W CBG H20 SING N N 56 90W CBF H21 SING N N 57 90W CBE H22 SING N N 58 90W CBD H23 SING N N 59 90W CBD H24 SING N N 60 90W CBD H25 SING N N 61 # 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 90W InChI InChI 1.03 "InChI=1S/C24H25ClN4O3S/c1-14-4-2-7-19(25)21(14)29-23(32)20-13-26-24(33-20)28-17-6-3-5-15(12-17)22(31)27-16-8-10-18(30)11-9-16/h2-7,12-13,16,18,30H,8-11H2,1H3,(H,26,28)(H,27,31)(H,29,32)/t16-,18-" 90W InChIKey InChI 1.03 VWWJBXPDCCAIJW-SAABIXHNSA-N 90W SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@H](O)CC4)nc2" 90W SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](O)CC4)nc2" 90W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)O)Cl" 90W SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)O)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 90W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 90W "Create component" 2017-03-31 EBI 90W "Initial release" 2017-06-07 RCSB #