data_90K # _chem_comp.id 90K _chem_comp.name "2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl 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 2017-03-31 _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 477.966 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90K _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 5NK5 _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 90K CBD C1 C 0 1 N N N 129.055 14.646 50.375 6.305 -0.068 -2.697 CBD 90K 1 90K CBC C2 C 0 1 Y N N 129.290 16.014 50.425 6.642 0.646 -1.413 CBC 90K 2 90K CBE C3 C 0 1 Y N N 129.937 16.551 51.533 7.806 1.383 -1.317 CBE 90K 3 90K CBF C4 C 0 1 Y N N 130.190 17.915 51.611 8.117 2.038 -0.140 CBF 90K 4 90K CBG C5 C 0 1 Y N N 129.798 18.752 50.575 7.264 1.959 0.945 CBG 90K 5 90K CAB C6 C 0 1 Y N N 129.154 18.229 49.461 6.096 1.224 0.856 CAB 90K 6 90K CL1 CL1 CL 0 0 N N N 128.707 19.305 48.238 5.025 1.125 2.218 CL1 90K 7 90K CAC C7 C 0 1 Y N N 128.894 16.860 49.389 5.779 0.569 -0.328 CAC 90K 8 90K NAD N1 N 0 1 N N N 128.276 16.329 48.312 4.599 -0.176 -0.423 NAD 90K 9 90K CAE C8 C 0 1 N N N 126.958 16.034 48.402 3.452 0.311 0.092 CAE 90K 10 90K OBB O1 O 0 1 N N N 126.297 16.249 49.416 3.429 1.426 0.581 OBB 90K 11 90K CAF C9 C 0 1 Y N N 126.376 15.462 47.335 2.235 -0.499 0.061 CAF 90K 12 90K SBA S1 S 0 1 Y N N 124.771 15.208 47.204 2.086 -2.124 -0.604 SBA 90K 13 90K CAG C10 C 0 1 Y N N 126.969 14.993 46.228 1.011 -0.134 0.549 CAG 90K 14 90K NAH N2 N 0 1 Y N N 126.111 14.466 45.322 0.084 -1.044 0.398 NAH 90K 15 90K CAI C11 C 0 1 Y N N 124.820 14.492 45.699 0.430 -2.158 -0.182 CAI 90K 16 90K NAJ N3 N 0 1 N N N 123.821 14.004 44.924 -0.421 -3.218 -0.420 NAJ 90K 17 90K CAK C12 C 0 1 Y N N 122.495 14.009 45.228 -1.786 -3.093 -0.148 CAK 90K 18 90K CAZ C13 C 0 1 Y N N 121.618 13.504 44.272 -2.387 -1.843 -0.172 CAZ 90K 19 90K CAL C14 C 0 1 Y N N 121.931 14.474 46.416 -2.544 -4.222 0.141 CAL 90K 20 90K CAM C15 C 0 1 Y N N 120.565 14.448 46.662 -3.895 -4.103 0.410 CAM 90K 21 90K CAN C16 C 0 1 Y N N 119.714 13.939 45.696 -4.500 -2.864 0.393 CAN 90K 22 90K CAO C17 C 0 1 Y N N 120.244 13.474 44.499 -3.750 -1.724 0.099 CAO 90K 23 90K CAP C18 C 0 1 N N N 119.378 12.948 43.549 -4.397 -0.395 0.074 CAP 90K 24 90K OAY O2 O 0 1 N N N 119.214 11.732 43.476 -3.742 0.596 -0.182 OAY 90K 25 90K NAQ N4 N 0 1 N N N 118.738 13.827 42.769 -5.714 -0.283 0.337 NAQ 90K 26 90K CAR C19 C 0 1 Y N N 117.891 13.284 41.900 -6.348 0.958 0.213 CAR 90K 27 90K CAX C20 C 0 1 Y N N 116.664 12.818 42.357 -5.945 1.849 -0.771 CAX 90K 28 90K CAV C21 C 0 1 Y N N 115.764 12.237 41.476 -6.577 3.078 -0.891 CAV 90K 29 90K NAW N5 N 0 1 N N N 114.590 11.797 41.922 -6.174 3.978 -1.880 NAW 90K 30 90K CAU C22 C 0 1 Y N N 116.093 12.120 40.130 -7.612 3.413 -0.026 CAU 90K 31 90K CAT C23 C 0 1 Y N N 117.321 12.582 39.672 -8.011 2.523 0.953 CAT 90K 32 90K CAS C24 C 0 1 Y N N 118.224 13.163 40.556 -7.387 1.296 1.071 CAS 90K 33 90K H1 H1 H 0 1 N N N 129.909 14.144 49.896 6.724 -1.074 -2.674 H1 90K 34 90K H2 H2 H 0 1 N N N 128.928 14.258 51.397 5.222 -0.128 -2.806 H2 90K 35 90K H3 H3 H 0 1 N N N 128.142 14.452 49.793 6.726 0.481 -3.539 H3 90K 36 90K H4 H4 H 0 1 N N N 130.245 15.902 52.340 8.475 1.446 -2.163 H4 90K 37 90K H5 H5 H 0 1 N N N 130.691 18.324 52.476 9.029 2.613 -0.067 H5 90K 38 90K H6 H6 H 0 1 N N N 129.994 19.812 50.635 7.509 2.472 1.863 H6 90K 39 90K H7 H7 H 0 1 N N N 128.781 16.157 47.466 4.605 -1.042 -0.858 H7 90K 40 90K H8 H8 H 0 1 N N N 128.037 15.032 46.072 0.827 0.821 1.019 H8 90K 41 90K H9 H9 H 0 1 N N N 124.083 13.603 44.046 -0.071 -4.050 -0.775 H9 90K 42 90K H10 H10 H 0 1 N N N 122.010 13.129 43.338 -1.801 -0.965 -0.400 H10 90K 43 90K H11 H11 H 0 1 N N N 122.585 14.872 47.178 -2.075 -5.195 0.155 H11 90K 44 90K H12 H12 H 0 1 N N N 120.171 14.820 47.596 -4.478 -4.984 0.633 H12 90K 45 90K H13 H13 H 0 1 N N N 118.649 13.904 45.871 -5.556 -2.776 0.603 H13 90K 46 90K H14 H14 H 0 1 N N N 118.885 14.814 42.835 -6.222 -1.062 0.612 H14 90K 47 90K H15 H15 H 0 1 N N N 116.410 12.909 43.403 -5.140 1.587 -1.442 H15 90K 48 90K H16 H16 H 0 1 N N N 114.524 11.961 42.906 -5.452 3.744 -2.484 H16 90K 49 90K H17 H17 H 0 1 N N N 113.852 12.283 41.453 -6.617 4.837 -1.964 H17 90K 50 90K H18 H18 H 0 1 N N N 115.394 11.670 39.440 -8.104 4.370 -0.118 H18 90K 51 90K H19 H19 H 0 1 N N N 117.575 12.490 38.626 -8.815 2.786 1.624 H19 90K 52 90K H20 H20 H 0 1 N N N 119.180 13.519 40.200 -7.702 0.603 1.837 H20 90K 53 # 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 90K CAT CAU DOUB Y N 1 90K CAT CAS SING Y N 2 90K CAU CAV SING Y N 3 90K CAS CAR DOUB Y N 4 90K CAV NAW SING N N 5 90K CAV CAX DOUB Y N 6 90K CAR CAX SING Y N 7 90K CAR NAQ SING N N 8 90K NAQ CAP SING N N 9 90K OAY CAP DOUB N N 10 90K CAP CAO SING N N 11 90K CAZ CAO DOUB Y N 12 90K CAZ CAK SING Y N 13 90K CAO CAN SING Y N 14 90K NAJ CAK SING N N 15 90K NAJ CAI SING N N 16 90K CAK CAL DOUB Y N 17 90K NAH CAI DOUB Y N 18 90K NAH CAG SING Y N 19 90K CAN CAM DOUB Y N 20 90K CAI SBA SING Y N 21 90K CAG CAF DOUB Y N 22 90K CAL CAM SING Y N 23 90K SBA CAF SING Y N 24 90K CAF CAE SING N N 25 90K CL1 CAB SING N N 26 90K NAD CAE SING N N 27 90K NAD CAC SING N N 28 90K CAE OBB DOUB N N 29 90K CAC CAB DOUB Y N 30 90K CAC CBC SING Y N 31 90K CAB CBG SING Y N 32 90K CBD CBC SING N N 33 90K CBC CBE DOUB Y N 34 90K CBG CBF DOUB Y N 35 90K CBE CBF SING Y N 36 90K CBD H1 SING N N 37 90K CBD H2 SING N N 38 90K CBD H3 SING N N 39 90K CBE H4 SING N N 40 90K CBF H5 SING N N 41 90K CBG H6 SING N N 42 90K NAD H7 SING N N 43 90K CAG H8 SING N N 44 90K NAJ H9 SING N N 45 90K CAZ H10 SING N N 46 90K CAL H11 SING N N 47 90K CAM H12 SING N N 48 90K CAN H13 SING N N 49 90K NAQ H14 SING N N 50 90K CAX H15 SING N N 51 90K NAW H16 SING N N 52 90K NAW H17 SING N N 53 90K CAU H18 SING N N 54 90K CAT H19 SING N N 55 90K CAS H20 SING N N 56 # 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 90K InChI InChI 1.03 "InChI=1S/C24H20ClN5O2S/c1-14-5-2-10-19(25)21(14)30-23(32)20-13-27-24(33-20)29-17-8-3-6-15(11-17)22(31)28-18-9-4-7-16(26)12-18/h2-13H,26H2,1H3,(H,27,29)(H,28,31)(H,30,32)" 90K InChIKey InChI 1.03 LNMMQCKJDHNCQP-UHFFFAOYSA-N 90K SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)Nc4cccc(N)c4)nc2" 90K SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)Nc4cccc(N)c4)nc2" 90K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4cccc(c4)N)Cl" 90K SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4cccc(c4)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 90K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-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 90K "Create component" 2017-03-31 RCSB 90K "Initial release" 2017-06-07 RCSB #