data_OXB # _chem_comp.id OXB _chem_comp.name "3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H26 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-07 _chem_comp.pdbx_modified_date 2020-07-10 _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 326.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OXB _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 6YL9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OXB CAA C1 C 0 1 N N N -6.207 -1.075 8.128 -5.771 1.113 -1.950 CAA OXB 1 OXB CAB C2 C 0 1 N N N -1.148 1.504 6.827 -1.668 1.782 2.064 CAB OXB 2 OXB CAC C3 C 0 1 N N N 0.906 -4.337 4.430 0.447 -4.199 0.108 CAC OXB 3 OXB CAG C4 C 0 1 Y N N -4.756 0.950 7.941 -4.565 2.497 -0.248 CAG OXB 4 OXB CAH C5 C 0 1 Y N N -3.568 1.560 7.643 -3.586 2.656 0.714 CAH OXB 5 OXB CAI C6 C 0 1 Y N N -3.820 -1.203 7.312 -3.849 0.241 -0.604 CAI OXB 6 OXB CAJ C7 C 0 1 N N N 1.689 -1.194 4.183 2.284 -0.453 -0.022 CAJ OXB 7 OXB CAK C8 C 0 1 N N N -0.480 -3.544 6.459 -1.757 -3.128 0.600 CAK OXB 8 OXB CAL C9 C 0 1 N N N 0.363 -1.692 3.613 1.494 -1.637 -0.583 CAL OXB 9 OXB CAM C10 C 0 1 N N N 1.516 -0.101 5.146 3.612 -0.326 -0.770 CAM OXB 10 OXB CAN C11 C 0 1 N N N -1.525 -1.500 4.910 -0.649 -0.602 -0.131 CAN OXB 11 OXB CAP C12 C 0 1 Y N N -4.898 -0.424 7.789 -4.699 1.288 -0.906 CAP OXB 12 OXB CAQ C13 C 0 1 Y N N -2.477 0.787 7.161 -2.736 1.608 1.015 CAQ OXB 13 OXB CAR C14 C 0 1 Y N N -2.614 -0.591 7.005 -2.866 0.402 0.354 CAR OXB 14 OXB CAS C15 C 0 1 N N S -0.394 -3.515 4.940 -0.465 -3.013 -0.214 CAS OXB 15 OXB CAT C16 C 0 1 N N R -1.455 -1.432 6.484 -1.939 -0.741 0.682 CAT OXB 16 OXB NAD N1 N 0 1 N N N 1.877 -1.028 7.760 5.947 1.100 -0.992 NAD OXB 17 OXB NAU N2 N 0 1 N N N -0.441 -2.233 4.532 0.218 -1.759 0.135 NAU OXB 18 OXB OAE O1 O 0 1 N N N 3.648 -1.750 5.946 3.908 2.303 -0.428 OAE OXB 19 OXB OAF O2 O 0 1 N N N 3.600 0.471 6.550 4.981 0.805 1.222 OAF OXB 20 OXB OAO O3 O 0 1 N N N -1.519 -2.776 6.920 -2.573 -1.980 0.353 OAO OXB 21 OXB SAV S1 S 0 1 N N N 2.713 -0.680 6.366 4.549 1.077 -0.104 SAV OXB 22 OXB H1 H1 H 0 1 N N N -6.203 -1.378 9.185 -6.683 0.749 -1.477 H1 OXB 23 OXB H2 H2 H 0 1 N N N -7.027 -0.362 7.954 -5.968 2.070 -2.432 H2 OXB 24 OXB H3 H3 H 0 1 N N N -6.351 -1.962 7.493 -5.436 0.393 -2.697 H3 OXB 25 OXB H4 H4 H 0 1 N N N -1.156 1.820 5.773 -2.066 1.499 3.039 H4 OXB 26 OXB H5 H5 H 0 1 N N N -1.035 2.387 7.473 -0.815 1.148 1.822 H5 OXB 27 OXB H6 H6 H 0 1 N N N -0.307 0.815 6.997 -1.350 2.824 2.090 H6 OXB 28 OXB H7 H7 H 0 1 N N N 0.860 -5.369 4.809 -0.061 -5.128 -0.148 H7 OXB 29 OXB H8 H8 H 0 1 N N N 0.923 -4.351 3.330 1.367 -4.116 -0.472 H8 OXB 30 OXB H9 H9 H 0 1 N N N 1.818 -3.849 4.804 0.687 -4.195 1.171 H9 OXB 31 OXB H10 H10 H 0 1 N N N -5.588 1.540 8.296 -5.229 3.316 -0.484 H10 OXB 32 OXB H11 H11 H 0 1 N N N -3.460 2.627 7.774 -3.485 3.599 1.231 H11 OXB 33 OXB H12 H12 H 0 1 N N N -3.935 -2.270 7.187 -3.953 -0.704 -1.118 H12 OXB 34 OXB H13 H13 H 0 1 N N N 2.192 -2.032 4.688 1.706 0.462 -0.149 H13 OXB 35 OXB H14 H14 H 0 1 N N N 2.317 -0.836 3.353 2.478 -0.616 1.038 H14 OXB 36 OXB H15 H15 H 0 1 N N N -0.630 -4.583 6.788 -2.295 -4.028 0.303 H15 OXB 37 OXB H16 H16 H 0 1 N N N 0.462 -3.159 6.877 -1.516 -3.181 1.661 H16 OXB 38 OXB H17 H17 H 0 1 N N N -0.159 -0.841 3.151 1.299 -1.474 -1.643 H17 OXB 39 OXB H18 H18 H 0 1 N N N 0.577 -2.451 2.846 2.071 -2.553 -0.456 H18 OXB 40 OXB H19 H19 H 0 1 N N N 1.787 0.878 4.723 4.190 -1.242 -0.643 H19 OXB 41 OXB H20 H20 H 0 1 N N N 0.494 -0.055 5.550 3.418 -0.163 -1.830 H20 OXB 42 OXB H21 H21 H 0 1 N N N -1.476 -0.489 4.478 -0.890 -0.564 -1.193 H21 OXB 43 OXB H22 H22 H 0 1 N N N -2.454 -1.992 4.587 -0.134 0.314 0.158 H22 OXB 44 OXB H23 H23 H 0 1 N N N -1.270 -4.057 4.554 -0.703 -3.015 -1.277 H23 OXB 45 OXB H24 H24 H 0 1 N N N -0.503 -0.966 6.777 -1.703 -0.724 1.746 H24 OXB 46 OXB H25 H25 H 0 1 N N N 2.514 -1.353 8.459 6.404 1.940 -1.156 H25 OXB 47 OXB H26 H26 H 0 1 N N N 1.416 -0.203 8.087 6.308 0.273 -1.349 H26 OXB 48 # # 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 OXB CAL CAJ SING N N 1 OXB CAL NAU SING N N 2 OXB CAJ CAM SING N N 3 OXB CAC CAS SING N N 4 OXB NAU CAN SING N N 5 OXB NAU CAS SING N N 6 OXB CAN CAT SING N N 7 OXB CAS CAK SING N N 8 OXB CAM SAV SING N N 9 OXB OAE SAV DOUB N N 10 OXB SAV OAF DOUB N N 11 OXB SAV NAD SING N N 12 OXB CAK OAO SING N N 13 OXB CAT OAO SING N N 14 OXB CAT CAR SING N N 15 OXB CAB CAQ SING N N 16 OXB CAR CAQ DOUB Y N 17 OXB CAR CAI SING Y N 18 OXB CAQ CAH SING Y N 19 OXB CAI CAP DOUB Y N 20 OXB CAH CAG DOUB Y N 21 OXB CAP CAG SING Y N 22 OXB CAP CAA SING N N 23 OXB CAA H1 SING N N 24 OXB CAA H2 SING N N 25 OXB CAA H3 SING N N 26 OXB CAB H4 SING N N 27 OXB CAB H5 SING N N 28 OXB CAB H6 SING N N 29 OXB CAC H7 SING N N 30 OXB CAC H8 SING N N 31 OXB CAC H9 SING N N 32 OXB CAG H10 SING N N 33 OXB CAH H11 SING N N 34 OXB CAI H12 SING N N 35 OXB CAJ H13 SING N N 36 OXB CAJ H14 SING N N 37 OXB CAK H15 SING N N 38 OXB CAK H16 SING N N 39 OXB CAL H17 SING N N 40 OXB CAL H18 SING N N 41 OXB CAM H19 SING N N 42 OXB CAM H20 SING N N 43 OXB CAN H21 SING N N 44 OXB CAN H22 SING N N 45 OXB CAS H23 SING N N 46 OXB CAT H24 SING N N 47 OXB NAD H25 SING N N 48 OXB NAD H26 SING N N 49 # # 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 OXB InChI InChI 1.03 "InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1" OXB InChIKey InChI 1.03 RPZOSPHGNMRGDR-HOCLYGCPSA-N OXB SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CO[C@@H](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C" OXB SMILES CACTVS 3.385 "C[CH]1CO[CH](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C" OXB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)[C@@H]2CN([C@H](CO2)C)CCCS(=O)(=O)N)C" OXB SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C2CN(C(CO2)C)CCCS(=O)(=O)N)C" # _pdbx_chem_comp_identifier.comp_id OXB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OXB "Create component" 2020-04-07 PDBE OXB "Initial release" 2020-07-15 RCSB ##