data_R7S # _chem_comp.id R7S _chem_comp.name "6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 F 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 2020-02-06 _chem_comp.pdbx_modified_date 2020-06-19 _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 429.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R7S _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 6VQL _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 R7S C1 C1 C 0 1 N N N 13.954 -11.058 11.652 -6.087 4.143 0.402 C1 R7S 1 R7S O2 O1 O 0 1 N N N 14.642 -13.356 11.561 -6.602 1.970 1.327 O2 R7S 2 R7S C3 C2 C 0 1 N N N 15.914 -11.920 12.940 -6.461 2.165 -1.078 C3 R7S 3 R7S C4 C3 C 0 1 N N N 15.135 -12.012 11.640 -5.903 2.630 0.269 C4 R7S 4 R7S C6 C4 C 0 1 N N R 16.049 -11.771 10.414 -4.414 2.288 0.350 C6 R7S 5 R7S C7 C5 C 0 1 N N N 15.290 -11.746 9.107 -4.220 0.793 0.093 C7 R7S 6 R7S F5 F1 F 0 1 N N N 16.679 -10.537 10.576 -3.714 3.022 -0.613 F5 R7S 7 R7S N8 N1 N 0 1 N N N 16.220 -11.574 7.997 -2.794 0.465 0.170 N8 R7S 8 R7S O9 O2 O 0 1 N N N 16.081 -9.346 7.999 -3.194 -1.676 -0.264 O9 R7S 9 R7S C10 C6 C 0 1 N N N 16.499 -10.378 7.484 -2.382 -0.804 -0.024 C10 R7S 10 R7S C11 C7 C 0 1 N N N 17.713 -5.463 6.704 -1.522 -5.854 -1.221 C11 R7S 11 R7S C12 C8 C 0 1 N N N 17.329 -5.790 5.308 -1.987 -5.966 0.232 C12 R7S 12 R7S C13 C9 C 0 1 N N N 18.242 -6.681 6.052 -0.966 -4.897 -0.165 C13 R7S 13 R7S N14 N2 N 0 1 N N N 17.720 -7.973 6.471 -1.423 -3.506 -0.204 N14 R7S 14 R7S N15 N3 N 0 1 Y N N 22.301 -6.684 -0.043 6.554 2.399 0.359 N15 R7S 15 R7S C16 C10 C 0 1 Y N N 21.498 -5.689 -0.166 6.111 3.392 -0.317 C16 R7S 16 R7S S17 S1 S 0 1 Y N N 19.928 -5.861 0.520 4.550 3.004 -1.027 S17 R7S 17 R7S C18 C11 C 0 1 Y N N 21.461 -9.899 1.634 5.180 -0.961 1.035 C18 R7S 18 R7S C19 C12 C 0 1 Y N N 22.219 -8.970 0.951 6.067 0.070 1.088 C19 R7S 19 R7S C20 C13 C 0 1 Y N N 21.674 -7.730 0.652 5.801 1.283 0.417 C20 R7S 20 R7S C21 C14 C 0 1 Y N N 20.364 -7.453 1.039 4.607 1.398 -0.304 C21 R7S 21 R7S C22 C15 C 0 1 Y N N 19.597 -8.379 1.730 3.707 0.336 -0.352 C22 R7S 22 R7S C23 C16 C 0 1 Y N N 20.166 -9.607 2.026 3.992 -0.841 0.316 C23 R7S 23 R7S N24 N4 N 0 1 N N N 19.480 -10.578 2.745 3.090 -1.910 0.270 N24 R7S 24 R7S C25 C17 C 0 1 Y N N 17.918 -9.153 5.777 -0.515 -2.473 -0.039 C25 R7S 25 R7S C26 C18 C 0 1 Y N N 18.660 -9.200 4.600 0.849 -2.727 0.035 C26 R7S 26 R7S C27 C19 C 0 1 Y N N 18.796 -10.417 3.923 1.728 -1.664 0.196 C27 R7S 27 R7S N28 N5 N 0 1 Y N N 18.254 -11.552 4.357 1.284 -0.415 0.279 N28 R7S 28 R7S C29 C20 C 0 1 Y N N 17.548 -11.503 5.489 0.002 -0.125 0.214 C29 R7S 29 R7S C30 C21 C 0 1 Y N N 17.337 -10.351 6.243 -0.950 -1.133 0.054 C30 R7S 30 R7S H1 H1 H 0 1 N N N 13.329 -11.258 12.535 -5.690 4.474 1.362 H1 R7S 31 R7S H2 H2 H 0 1 N N N 14.320 -10.022 11.690 -5.554 4.646 -0.405 H2 R7S 32 R7S H3 H3 H 0 1 N N N 13.357 -11.202 10.740 -7.148 4.387 0.344 H3 R7S 33 R7S H4 H4 H 0 1 N N N 14.076 -13.531 12.304 -6.300 2.218 2.211 H4 R7S 34 R7S H5 H5 H 0 1 N N N 15.236 -12.096 13.788 -7.521 2.409 -1.136 H5 R7S 35 R7S H6 H6 H 0 1 N N N 16.711 -12.679 12.944 -5.928 2.669 -1.885 H6 R7S 36 R7S H7 H7 H 0 1 N N N 16.361 -10.919 13.030 -6.330 1.087 -1.173 H7 R7S 37 R7S H8 H8 H 0 1 N N N 16.794 -12.579 10.375 -4.037 2.538 1.342 H8 R7S 38 R7S H9 H9 H 0 1 N N N 14.575 -10.910 9.116 -4.765 0.221 0.843 H9 R7S 39 R7S H10 H10 H 0 1 N N N 14.745 -12.694 8.983 -4.596 0.543 -0.899 H10 R7S 40 R7S H11 H11 H 0 1 N N N 16.663 -12.382 7.608 -2.146 1.161 0.361 H11 R7S 41 R7S H12 H12 H 0 1 N N N 18.381 -4.613 6.907 -0.856 -6.630 -1.598 H12 R7S 42 R7S H13 H13 H 0 1 N N N 16.973 -5.549 7.513 -2.228 -5.448 -1.946 H13 R7S 43 R7S H14 H14 H 0 1 N N N 17.712 -5.182 4.475 -2.999 -5.634 0.464 H14 R7S 44 R7S H15 H15 H 0 1 N N N 16.304 -6.118 5.082 -1.626 -6.816 0.812 H15 R7S 45 R7S H16 H16 H 0 1 N N N 19.300 -6.650 5.754 0.066 -5.044 0.154 H16 R7S 46 R7S H17 H17 H 0 1 N N N 16.728 -7.858 6.530 -2.362 -3.308 -0.346 H17 R7S 47 R7S H18 H18 H 0 1 N N N 21.794 -4.785 -0.677 6.623 4.335 -0.434 H18 R7S 48 R7S H19 H19 H 0 1 N N N 21.883 -10.866 1.866 5.400 -1.881 1.555 H19 R7S 49 R7S H20 H20 H 0 1 N N N 23.229 -9.207 0.651 6.982 -0.040 1.650 H20 R7S 50 R7S H21 H21 H 0 1 N N N 18.585 -8.149 2.029 2.787 0.431 -0.909 H21 R7S 51 R7S H22 H22 H 0 1 N N N 19.486 -11.501 2.359 3.418 -2.822 0.291 H22 R7S 52 R7S H23 H23 H 0 1 N N N 19.126 -8.306 4.213 1.221 -3.739 -0.031 H23 R7S 53 R7S H24 H24 H 0 1 N N N 17.109 -12.423 5.846 -0.317 0.905 0.287 H24 R7S 54 # # 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 R7S C16 N15 DOUB Y N 1 R7S C16 S17 SING Y N 2 R7S N15 C20 SING Y N 3 R7S S17 C21 SING Y N 4 R7S C20 C19 DOUB Y N 5 R7S C20 C21 SING Y N 6 R7S C19 C18 SING Y N 7 R7S C21 C22 DOUB Y N 8 R7S C18 C23 DOUB Y N 9 R7S C22 C23 SING Y N 10 R7S C23 N24 SING N N 11 R7S N24 C27 SING N N 12 R7S C27 N28 DOUB Y N 13 R7S C27 C26 SING Y N 14 R7S N28 C29 SING Y N 15 R7S C26 C25 DOUB Y N 16 R7S C12 C13 SING N N 17 R7S C12 C11 SING N N 18 R7S C29 C30 DOUB Y N 19 R7S C25 C30 SING Y N 20 R7S C25 N14 SING N N 21 R7S C13 N14 SING N N 22 R7S C13 C11 SING N N 23 R7S C30 C10 SING N N 24 R7S C10 N8 SING N N 25 R7S C10 O9 DOUB N N 26 R7S N8 C7 SING N N 27 R7S C7 C6 SING N N 28 R7S C6 F5 SING N N 29 R7S C6 C4 SING N N 30 R7S O2 C4 SING N N 31 R7S C4 C1 SING N N 32 R7S C4 C3 SING N N 33 R7S C1 H1 SING N N 34 R7S C1 H2 SING N N 35 R7S C1 H3 SING N N 36 R7S O2 H4 SING N N 37 R7S C3 H5 SING N N 38 R7S C3 H6 SING N N 39 R7S C3 H7 SING N N 40 R7S C6 H8 SING N N 41 R7S C7 H9 SING N N 42 R7S C7 H10 SING N N 43 R7S N8 H11 SING N N 44 R7S C11 H12 SING N N 45 R7S C11 H13 SING N N 46 R7S C12 H14 SING N N 47 R7S C12 H15 SING N N 48 R7S C13 H16 SING N N 49 R7S N14 H17 SING N N 50 R7S C16 H18 SING N N 51 R7S C18 H19 SING N N 52 R7S C19 H20 SING N N 53 R7S C22 H21 SING N N 54 R7S N24 H22 SING N N 55 R7S C26 H23 SING N N 56 R7S C29 H24 SING N N 57 # # 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 R7S SMILES ACDLabs 12.01 "CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4" R7S InChI InChI 1.03 "InChI=1S/C21H24FN5O2S/c1-21(2,29)18(22)10-24-20(28)14-9-23-19(8-16(14)26-12-3-4-12)27-13-5-6-15-17(7-13)30-11-25-15/h5-9,11-12,18,29H,3-4,10H2,1-2H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1" R7S InChIKey InChI 1.03 SHENXRCDBJGWNU-GOSISDBHSA-N R7S SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4" R7S SMILES CACTVS 3.385 "CC(C)(O)[CH](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4" R7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O" R7S SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)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 R7S "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide" R7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]pyridine-3-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 R7S "Create component" 2020-02-06 RCSB R7S "Initial release" 2020-06-24 RCSB ##