data_6QP # _chem_comp.id 6QP _chem_comp.name "2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H17 Cl F2 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-25 _chem_comp.pdbx_modified_date 2017-05-26 _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 494.896 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QP _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 5K6E _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 6QP C10 C1 C 0 1 N N N 13.075 18.678 -19.620 5.153 3.268 0.890 C10 6QP 1 6QP C15 C2 C 0 1 Y N N 13.767 19.806 -14.418 2.602 -2.142 -0.604 C15 6QP 2 6QP C17 C3 C 0 1 Y N N 15.140 21.345 -13.168 1.117 -3.803 0.273 C17 6QP 3 6QP C20 C4 C 0 1 Y N N 13.286 22.139 -14.502 3.482 -4.010 0.607 C20 6QP 4 6QP C21 C5 C 0 1 Y N N 12.977 20.844 -14.903 3.682 -2.833 -0.089 C21 6QP 5 6QP C24 C6 C 0 1 Y N N 17.400 19.383 -17.288 0.378 2.951 1.054 C24 6QP 6 6QP C26 C7 C 0 1 Y N N 19.374 18.044 -11.667 -4.373 -0.001 0.231 C26 6QP 7 6QP O01 O1 O 0 1 N N N 17.127 18.155 -12.370 -2.933 1.133 1.677 O01 6QP 8 6QP C02 C8 C 0 1 N N N 18.292 18.188 -12.731 -3.066 0.572 0.607 C02 6QP 9 6QP N03 N1 N 0 1 N N N 18.672 18.358 -14.111 -2.019 0.473 -0.237 N03 6QP 10 6QP C04 C9 C 0 1 Y N N 17.778 18.535 -15.239 -0.809 1.109 0.071 C04 6QP 11 6QP C05 C10 C 0 1 Y N N 16.606 18.036 -15.234 0.395 0.538 -0.319 C05 6QP 12 6QP C06 C11 C 0 1 Y N N 15.713 18.161 -16.225 1.588 1.170 -0.012 C06 6QP 13 6QP C07 C12 C 0 1 Y N N 15.976 18.858 -17.418 1.584 2.382 0.674 C07 6QP 14 6QP O08 O2 O 0 1 N N N 15.225 19.143 -18.598 2.750 3.013 0.980 O08 6QP 15 6QP C09 C13 C 0 1 N N R 13.808 18.890 -18.354 3.913 2.663 0.228 C09 6QP 16 6QP O11 O3 O 0 1 N N N 12.649 19.935 -20.111 5.078 4.694 0.827 O11 6QP 17 6QP C12 C14 C 0 1 N N N 13.759 17.705 -17.406 4.042 1.133 0.197 C12 6QP 18 6QP N13 N2 N 0 1 N N N 14.440 17.662 -16.182 2.808 0.595 -0.402 N13 6QP 19 6QP S14 S1 S 0 1 N N N 13.451 18.119 -14.888 2.859 -0.645 -1.498 S14 6QP 20 6QP C16 C15 C 0 1 Y N N 14.825 20.059 -13.551 1.320 -2.627 -0.424 C16 6QP 21 6QP C18 C16 C 0 1 Y N N 14.363 22.386 -13.644 2.199 -4.496 0.789 C18 6QP 22 6QP F19 F1 F 0 1 N N N 14.675 23.629 -13.252 2.002 -5.646 1.471 F19 6QP 23 6QP O22 O4 O 0 1 N N N 13.596 17.294 -13.713 4.192 -0.694 -1.988 O22 6QP 24 6QP O23 O5 O 0 1 N N N 12.042 17.981 -15.175 1.727 -0.482 -2.342 O23 6QP 25 6QP C25 C17 C 0 1 Y N N 18.329 19.230 -16.186 -0.813 2.316 0.757 C25 6QP 26 6QP C27 C18 C 0 1 Y N N 19.757 16.781 -11.206 -5.308 0.775 -0.459 C27 6QP 27 6QP CL CL1 CL 0 0 N N N 19.034 15.325 -11.837 -4.938 2.420 -0.872 CL 6QP 28 6QP C29 C19 C 0 1 Y N N 20.738 16.666 -10.232 -6.526 0.230 -0.812 C29 6QP 29 6QP C30 C20 C 0 1 Y N N 21.331 17.804 -9.707 -6.824 -1.081 -0.485 C30 6QP 30 6QP C31 C21 C 0 1 Y N N 20.949 19.061 -10.156 -5.905 -1.856 0.198 C31 6QP 31 6QP C32 C22 C 0 1 Y N N 19.972 19.188 -11.134 -4.680 -1.326 0.558 C32 6QP 32 6QP F33 F2 F 0 1 N N N 19.621 20.417 -11.535 -3.783 -2.085 1.226 F33 6QP 33 6QP H1 H1 H 0 1 N N N 12.201 18.035 -19.439 5.199 2.952 1.932 H1 6QP 34 6QP H2 H2 H 0 1 N N N 13.737 18.198 -20.356 6.047 2.928 0.366 H2 6QP 35 6QP H3 H3 H 0 1 N N N 15.975 21.536 -12.511 0.116 -4.181 0.414 H3 6QP 36 6QP H4 H4 H 0 1 N N N 12.687 22.964 -14.857 4.327 -4.550 1.009 H4 6QP 37 6QP H5 H5 H 0 1 N N N 12.150 20.650 -15.570 4.683 -2.453 -0.231 H5 6QP 38 6QP H6 H6 H 0 1 N N N 17.768 19.946 -18.133 0.369 3.890 1.588 H6 6QP 39 6QP H7 H7 H 0 1 N N N 19.652 18.353 -14.311 -2.103 -0.038 -1.057 H7 6QP 40 6QP H8 H8 H 0 1 N N N 16.309 17.469 -14.364 0.401 -0.397 -0.860 H8 6QP 41 6QP H9 H9 H 0 1 N N N 13.375 19.759 -17.838 3.819 3.044 -0.789 H9 6QP 42 6QP H10 H10 H 0 1 N N N 12.176 19.813 -20.926 5.833 5.145 1.229 H10 6QP 43 6QP H11 H11 H 0 1 N N N 12.696 17.559 -17.163 4.902 0.846 -0.408 H11 6QP 44 6QP H12 H12 H 0 1 N N N 14.125 16.843 -17.984 4.157 0.751 1.211 H12 6QP 45 6QP H13 H13 H 0 1 N N N 15.409 19.234 -13.172 0.476 -2.086 -0.826 H13 6QP 46 6QP H14 H14 H 0 1 N N N 19.330 19.634 -16.157 -1.750 2.760 1.059 H14 6QP 47 6QP H15 H15 H 0 1 N N N 21.040 15.690 -9.883 -7.250 0.829 -1.346 H15 6QP 48 6QP H16 H16 H 0 1 N N N 22.092 17.712 -8.947 -7.779 -1.501 -0.764 H16 6QP 49 6QP H17 H17 H 0 1 N N N 21.414 19.944 -9.743 -6.144 -2.879 0.451 H17 6QP 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 6QP O11 C10 SING N N 1 6QP C10 C09 SING N N 2 6QP O08 C09 SING N N 3 6QP O08 C07 SING N N 4 6QP C09 C12 SING N N 5 6QP C07 C24 DOUB Y N 6 6QP C07 C06 SING Y N 7 6QP C12 N13 SING N N 8 6QP C24 C25 SING Y N 9 6QP C06 N13 SING N N 10 6QP C06 C05 DOUB Y N 11 6QP C25 C04 DOUB Y N 12 6QP N13 S14 SING N N 13 6QP C04 C05 SING Y N 14 6QP C04 N03 SING N N 15 6QP O23 S14 DOUB N N 16 6QP C21 C20 DOUB Y N 17 6QP C21 C15 SING Y N 18 6QP S14 C15 SING N N 19 6QP S14 O22 DOUB N N 20 6QP C20 C18 SING Y N 21 6QP C15 C16 DOUB Y N 22 6QP N03 C02 SING N N 23 6QP C18 F19 SING N N 24 6QP C18 C17 DOUB Y N 25 6QP C16 C17 SING Y N 26 6QP C02 O01 DOUB N N 27 6QP C02 C26 SING N N 28 6QP CL C27 SING N N 29 6QP C26 C27 DOUB Y N 30 6QP C26 C32 SING Y N 31 6QP F33 C32 SING N N 32 6QP C27 C29 SING Y N 33 6QP C32 C31 DOUB Y N 34 6QP C29 C30 DOUB Y N 35 6QP C31 C30 SING Y N 36 6QP C10 H1 SING N N 37 6QP C10 H2 SING N N 38 6QP C17 H3 SING N N 39 6QP C20 H4 SING N N 40 6QP C21 H5 SING N N 41 6QP C24 H6 SING N N 42 6QP N03 H7 SING N N 43 6QP C05 H8 SING N N 44 6QP C09 H9 SING N N 45 6QP O11 H10 SING N N 46 6QP C12 H11 SING N N 47 6QP C12 H12 SING N N 48 6QP C16 H13 SING N N 49 6QP C25 H14 SING N N 50 6QP C29 H15 SING N N 51 6QP C30 H16 SING N N 52 6QP C31 H17 SING N N 53 # 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 6QP InChI InChI 1.03 "InChI=1S/C22H17ClF2N2O5S/c23-17-2-1-3-18(25)21(17)22(29)26-14-6-9-20-19(10-14)27(11-15(12-28)32-20)33(30,31)16-7-4-13(24)5-8-16/h1-10,15,28H,11-12H2,(H,26,29)/t15-/m1/s1" 6QP InChIKey InChI 1.03 SLEGUDDXVCZXRA-OAHLLOKOSA-N 6QP SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4" 6QP SMILES CACTVS 3.385 "OC[CH]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4" 6QP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(C[C@@H](O3)CO)S(=O)(=O)c4ccc(cc4)F)F" 6QP SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(CC(O3)CO)S(=O)(=O)c4ccc(cc4)F)F" # 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 6QP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6QP "Create component" 2016-05-25 RCSB 6QP "Other modification" 2016-06-02 RCSB 6QP "Initial release" 2017-05-31 RCSB #