data_R0N # _chem_comp.id R0N _chem_comp.name Roniciclib _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BAY 1000394" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-25 _chem_comp.pdbx_modified_date 2022-10-18 _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 430.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R0N _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 5IEV _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 R0N C5 C1 C 0 1 Y N N -13.765 -9.363 -13.932 -2.818 1.290 -0.104 C5 R0N 1 R0N C6 C2 C 0 1 Y N N -13.319 -9.085 -12.652 -3.091 -0.077 -0.115 C6 R0N 2 R0N C8 C3 C 0 1 Y N N -11.409 -10.401 -13.041 -0.832 -0.503 -0.269 C8 R0N 3 R0N C10 C4 C 0 1 Y N N -12.996 -10.216 -14.728 -1.500 1.701 -0.180 C10 R0N 4 R0N C13 C5 C 0 1 Y N N -9.929 -9.828 -10.477 2.501 -1.669 -1.038 C13 R0N 5 R0N C15 C6 C 0 1 Y N N -8.100 -10.661 -9.154 4.159 -0.144 -0.226 C15 R0N 6 R0N C17 C7 C 0 1 Y N N -8.568 -11.667 -11.225 1.878 0.110 0.455 C17 R0N 7 R0N C21 C8 C 0 1 N N N -6.378 -12.045 -7.070 6.672 -0.458 1.186 C21 R0N 8 R0N C22 C9 C 0 1 N N N -7.269 -13.181 -6.496 8.149 -0.139 1.421 C22 R0N 9 R0N C26 C10 C 0 1 N N R -13.890 -6.276 -10.588 -5.821 -2.290 0.738 C26 R0N 10 R0N C28 C11 C 0 1 N N N -13.683 -5.420 -11.812 -5.711 -1.706 2.148 C28 R0N 11 R0N C23 C12 C 0 1 N N N -6.631 -12.141 -5.570 7.744 -1.486 0.820 C23 R0N 12 R0N S18 S1 S 0 1 N N R -7.143 -10.539 -7.724 5.835 0.400 -0.175 S18 R0N 13 R0N N19 N1 N 0 1 N N N -7.983 -9.799 -6.597 5.854 1.866 0.111 N19 R0N 14 R0N O20 O1 O 0 1 N N N -6.039 -9.618 -8.081 6.413 0.187 -1.455 O20 R0N 15 R0N C16 C13 C 0 1 Y N N -7.777 -11.606 -10.098 3.194 0.527 0.501 C16 R0N 16 R0N C14 C14 C 0 1 Y N N -9.156 -9.777 -9.329 3.813 -1.240 -0.995 C14 R0N 17 R0N C12 C15 C 0 1 Y N N -9.645 -10.796 -11.445 1.528 -0.994 -0.312 C12 R0N 18 R0N N11 N2 N 0 1 N N N -10.280 -10.961 -12.611 0.198 -1.425 -0.354 N11 R0N 19 R0N N7 N3 N 0 1 Y N N -12.142 -9.622 -12.256 -2.082 -0.935 -0.198 N7 R0N 20 R0N N9 N4 N 0 1 Y N N -11.882 -10.737 -14.262 -0.542 0.790 -0.261 N9 R0N 21 R0N C2 C16 C 0 1 N N N -15.074 -8.820 -14.471 -3.935 2.298 -0.018 C2 R0N 22 R0N F3 F1 F 0 1 N N N -15.191 -9.207 -15.804 -4.790 2.142 -1.115 F3 R0N 23 R0N F4 F2 F 0 1 N N N -16.075 -9.322 -13.800 -4.654 2.097 1.166 F4 R0N 24 R0N F1 F3 F 0 1 N N N -15.159 -7.483 -14.275 -3.399 3.590 -0.024 F1 R0N 25 R0N O24 O2 O 0 1 N N N -14.025 -8.276 -11.782 -4.369 -0.523 -0.042 O24 R0N 26 R0N C25 C17 C 0 1 N N R -13.271 -7.690 -10.781 -4.563 -1.939 -0.058 C25 R0N 27 R0N C29 C18 C 0 1 N N N -13.582 -8.488 -9.516 -4.725 -2.414 -1.504 C29 R0N 28 R0N O27 O3 O 0 1 N N N -15.278 -6.468 -10.296 -6.968 -1.743 0.084 O27 R0N 29 R0N H1 H1 H 0 1 N N N -13.318 -10.449 -15.732 -1.255 2.753 -0.175 H1 R0N 30 R0N H2 H2 H 0 1 N N N -10.740 -9.130 -10.622 2.231 -2.525 -1.638 H2 R0N 31 R0N H3 H3 H 0 1 N N N -8.349 -12.417 -11.970 1.124 0.634 1.023 H3 R0N 32 R0N H4 H4 H 0 1 N N N -5.387 -12.284 -7.484 6.056 -0.664 2.062 H4 R0N 33 R0N H5 H5 H 0 1 N N N -8.355 -13.173 -6.671 8.619 0.588 0.757 H5 R0N 34 R0N H6 H6 H 0 1 N N N -6.906 -14.219 -6.493 8.506 -0.134 2.451 H6 R0N 35 R0N H7 H7 H 0 1 N N N -13.392 -5.797 -9.732 -5.920 -3.374 0.801 H7 R0N 36 R0N H8 H8 H 0 1 N N N -14.130 -4.429 -11.647 -6.607 -1.957 2.716 H8 R0N 37 R0N H9 H9 H 0 1 N N N -12.606 -5.309 -12.004 -4.837 -2.123 2.647 H9 R0N 38 R0N H10 H10 H 0 1 N N N -14.162 -5.898 -12.679 -5.612 -0.623 2.086 H10 R0N 39 R0N H11 H11 H 0 1 N N N -5.814 -12.437 -4.895 7.834 -2.368 1.454 H11 R0N 40 R0N H12 H12 H 0 1 N N N -7.263 -11.390 -5.073 7.947 -1.646 -0.239 H12 R0N 41 R0N H13 H13 H 0 1 N N N -7.603 -8.901 -6.375 6.699 2.343 0.140 H13 R0N 42 R0N H16 H16 H 0 1 N N N -6.938 -12.273 -9.962 3.469 1.378 1.107 H16 R0N 43 R0N H17 H17 H 0 1 N N N -9.376 -9.045 -8.566 4.570 -1.762 -1.562 H17 R0N 44 R0N H18 H18 H 0 1 N N N -9.845 -11.595 -13.250 -0.003 -2.370 -0.442 H18 R0N 45 R0N H19 H19 H 0 1 N N N -12.192 -7.640 -10.987 -3.699 -2.429 0.391 H19 R0N 46 R0N H20 H20 H 0 1 N N N -13.012 -8.074 -8.671 -5.589 -1.923 -1.953 H20 R0N 47 R0N H21 H21 H 0 1 N N N -14.658 -8.425 -9.298 -3.829 -2.164 -2.071 H21 R0N 48 R0N H22 H22 H 0 1 N N N -13.300 -9.540 -9.668 -4.874 -3.494 -1.516 H22 R0N 49 R0N H23 H23 H 0 1 N N N -15.367 -7.010 -9.521 -6.947 -0.781 -0.007 H23 R0N 50 # 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 R0N F3 C2 SING N N 1 R0N C10 N9 DOUB Y N 2 R0N C10 C5 SING Y N 3 R0N C2 F1 SING N N 4 R0N C2 C5 SING N N 5 R0N C2 F4 SING N N 6 R0N N9 C8 SING Y N 7 R0N C5 C6 DOUB Y N 8 R0N C8 N11 SING N N 9 R0N C8 N7 DOUB Y N 10 R0N C6 N7 SING Y N 11 R0N C6 O24 SING N N 12 R0N N11 C12 SING N N 13 R0N C28 C26 SING N N 14 R0N O24 C25 SING N N 15 R0N C12 C17 DOUB Y N 16 R0N C12 C13 SING Y N 17 R0N C17 C16 SING Y N 18 R0N C25 C26 SING N N 19 R0N C25 C29 SING N N 20 R0N C26 O27 SING N N 21 R0N C13 C14 DOUB Y N 22 R0N C16 C15 DOUB Y N 23 R0N C14 C15 SING Y N 24 R0N C15 S18 SING N N 25 R0N O20 S18 DOUB N N 26 R0N S18 C21 SING N N 27 R0N S18 N19 DOUB N N 28 R0N C21 C22 SING N N 29 R0N C21 C23 SING N N 30 R0N C22 C23 SING N N 31 R0N C10 H1 SING N N 32 R0N C13 H2 SING N N 33 R0N C17 H3 SING N N 34 R0N C21 H4 SING N N 35 R0N C22 H5 SING N N 36 R0N C22 H6 SING N N 37 R0N C26 H7 SING N N 38 R0N C28 H8 SING N N 39 R0N C28 H9 SING N N 40 R0N C28 H10 SING N N 41 R0N C23 H11 SING N N 42 R0N C23 H12 SING N N 43 R0N N19 H13 SING N N 44 R0N C16 H16 SING N N 45 R0N C14 H17 SING N N 46 R0N N11 H18 SING N N 47 R0N C25 H19 SING N N 48 R0N C29 H20 SING N N 49 R0N C29 H21 SING N N 50 R0N C29 H22 SING N N 51 R0N O27 H23 SING N N 52 # 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 R0N SMILES ACDLabs 12.01 "c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C(O)C)C)C(F)(F)F" R0N InChI InChI 1.06 "InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1" R0N InChIKey InChI 1.06 UELYDGOOJPRWGF-SRQXXRKNSA-N R0N SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1C(F)(F)F" R0N SMILES CACTVS 3.385 "C[CH](O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3CC3)ncc1C(F)(F)F" R0N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]([C@@H](C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O" R0N SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(C(C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)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 R0N "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R)-3-{[2-({4-[(R)-amino(cyclopropyl)hydroxy-lambda~4~-sulfanyl]phenyl}amino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy}butan-2-ol" R0N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R},3~{R})-3-[2-[[4-(cyclopropylsulfonimidoyl)phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R0N _pdbx_chem_comp_synonyms.name "BAY 1000394" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R0N "Create component" 2016-02-25 EBI R0N "Initial release" 2016-04-27 RCSB R0N "Modify synonyms" 2020-06-05 PDBE R0N "Other modification" 2022-10-18 PDBE #