data_O41 # _chem_comp.id O41 _chem_comp.name "5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-07 _chem_comp.pdbx_modified_date 2020-01-10 _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 313.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O41 _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 6P7Z _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 O41 C10 C1 C 0 1 N N N 18.949 -0.272 -17.579 -2.893 1.235 -0.588 C10 O41 1 O41 C15 C2 C 0 1 Y N N 16.114 -6.011 -16.228 4.095 0.977 -0.101 C15 O41 2 O41 C20 C3 C 0 1 N N N 14.494 -8.586 -16.206 7.428 -0.891 -0.779 C20 O41 3 O41 C21 C4 C 0 1 N N N 15.468 -8.907 -17.289 7.509 -0.237 0.602 C21 O41 4 O41 C01 C5 C 0 1 N N N 16.935 3.107 -18.175 -4.731 -1.781 -1.200 C01 O41 5 O41 C06 C6 C 0 1 N N N 18.152 0.660 -15.417 -3.112 -0.123 1.534 C06 O41 6 O41 C07 C7 C 0 1 N N N 17.904 -0.764 -14.889 -1.699 -0.673 1.311 C07 O41 7 O41 C08 C8 C 0 1 N N N 18.783 -1.804 -15.609 -0.858 0.375 0.579 C08 O41 8 O41 C09 C9 C 0 1 N N N 19.746 -1.179 -16.628 -1.483 0.669 -0.787 C09 O41 9 O41 C12 C10 C 0 1 N N N 17.327 -3.717 -15.696 1.531 0.725 0.251 C12 O41 10 O41 C14 C11 C 0 1 Y N N 16.426 -4.586 -16.465 2.909 0.209 0.063 C14 O41 11 O41 C16 C12 C 0 1 Y N N 15.247 -6.352 -17.193 5.069 0.048 -0.239 C16 O41 12 O41 C19 C13 C 0 1 N N N 14.615 -7.695 -17.395 6.538 0.308 -0.448 C19 O41 13 O41 N05 N1 N 0 1 N N N 18.235 0.811 -16.881 -3.665 0.298 0.240 N05 O41 14 O41 N11 N2 N 0 1 N N N 17.888 -2.702 -16.333 0.503 -0.135 0.393 N11 O41 15 O41 N18 N3 N 0 1 Y N N 15.744 -4.183 -17.516 3.279 -1.047 0.014 N18 O41 16 O41 O03 O1 O 0 1 N N N 18.886 3.247 -16.387 -5.611 0.738 -1.154 O03 O41 17 O41 O04 O2 O 0 1 N N N 19.462 2.408 -18.503 -5.825 -0.591 0.922 O04 O41 18 O41 O13 O3 O 0 1 N N N 17.550 -3.910 -14.503 1.329 1.923 0.276 O13 O41 19 O41 O17 O4 O 0 1 Y N N 14.999 -5.254 -18.001 4.472 -1.149 -0.153 O17 O41 20 O41 S02 S1 S 0 1 N N N 18.459 2.432 -17.482 -5.132 -0.272 -0.276 S02 O41 21 O41 H1 H1 H 0 1 N N N 18.212 -0.888 -18.115 -2.832 2.201 -0.087 H1 O41 22 O41 H2 H2 H 0 1 N N N 19.647 0.177 -18.301 -3.379 1.353 -1.556 H2 O41 23 O41 H3 H3 H 0 1 N N N 16.502 -6.644 -15.444 4.194 2.053 -0.116 H3 O41 24 O41 H4 H4 H 0 1 N N N 14.855 -8.246 -15.224 8.260 -0.727 -1.463 H4 O41 25 O41 H5 H5 H 0 1 N N N 13.596 -9.206 -16.072 6.951 -1.869 -0.846 H5 O41 26 O41 H6 H6 H 0 1 N N N 15.289 -9.765 -17.953 7.085 -0.785 1.444 H6 O41 27 O41 H7 H7 H 0 1 N N N 16.548 -8.805 -17.105 8.395 0.357 0.826 H7 O41 28 O41 H8 H8 H 0 1 N N N 16.157 3.130 -17.398 -5.649 -2.228 -1.581 H8 O41 29 O41 H9 H9 H 0 1 N N N 17.119 4.128 -18.540 -4.075 -1.533 -2.034 H9 O41 30 O41 H10 H10 H 0 1 N N N 16.600 2.474 -19.010 -4.229 -2.488 -0.540 H10 O41 31 O41 H11 H11 H 0 1 N N N 19.101 1.015 -14.990 -3.743 -0.900 1.966 H11 O41 32 O41 H12 H12 H 0 1 N N N 17.329 1.297 -15.061 -3.069 0.731 2.210 H12 O41 33 O41 H13 H13 H 0 1 N N N 16.846 -1.022 -15.046 -1.241 -0.899 2.274 H13 O41 34 O41 H14 H14 H 0 1 N N N 18.132 -0.789 -13.813 -1.753 -1.581 0.712 H14 O41 35 O41 H15 H15 H 0 1 N N N 19.362 -2.366 -14.861 -0.825 1.291 1.168 H15 O41 36 O41 H16 H16 H 0 1 N N N 20.240 -1.975 -17.205 -1.538 -0.252 -1.367 H16 O41 37 O41 H17 H17 H 0 1 N N N 20.505 -0.583 -16.100 -0.870 1.398 -1.318 H17 O41 38 O41 H18 H18 H 0 1 N N N 13.791 -7.739 -18.123 6.785 1.262 -0.914 H18 O41 39 O41 H19 H19 H 0 1 N N N 17.700 -2.551 -17.304 0.664 -1.091 0.373 H19 O41 40 # # 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 O41 O04 S02 DOUB N N 1 O41 C01 S02 SING N N 2 O41 O17 N18 SING Y N 3 O41 O17 C16 SING Y N 4 O41 C10 N05 SING N N 5 O41 C10 C09 SING N N 6 O41 N18 C14 DOUB Y N 7 O41 S02 N05 SING N N 8 O41 S02 O03 DOUB N N 9 O41 C19 C21 SING N N 10 O41 C19 C16 SING N N 11 O41 C19 C20 SING N N 12 O41 C21 C20 SING N N 13 O41 C16 C15 DOUB Y N 14 O41 N05 C06 SING N N 15 O41 C09 C08 SING N N 16 O41 C14 C15 SING Y N 17 O41 C14 C12 SING N N 18 O41 N11 C12 SING N N 19 O41 N11 C08 SING N N 20 O41 C12 O13 DOUB N N 21 O41 C08 C07 SING N N 22 O41 C06 C07 SING N N 23 O41 C10 H1 SING N N 24 O41 C10 H2 SING N N 25 O41 C15 H3 SING N N 26 O41 C20 H4 SING N N 27 O41 C20 H5 SING N N 28 O41 C21 H6 SING N N 29 O41 C21 H7 SING N N 30 O41 C01 H8 SING N N 31 O41 C01 H9 SING N N 32 O41 C01 H10 SING N N 33 O41 C06 H11 SING N N 34 O41 C06 H12 SING N N 35 O41 C07 H13 SING N N 36 O41 C07 H14 SING N N 37 O41 C08 H15 SING N N 38 O41 C09 H16 SING N N 39 O41 C09 H17 SING N N 40 O41 C19 H18 SING N N 41 O41 N11 H19 SING N N 42 # # 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 O41 SMILES ACDLabs 12.01 "C1N(CCC(C1)NC(=O)c3cc(C2CC2)on3)S(C)(=O)=O" O41 InChI InChI 1.03 "InChI=1S/C13H19N3O4S/c1-21(18,19)16-6-4-10(5-7-16)14-13(17)11-8-12(20-15-11)9-2-3-9/h8-10H,2-7H2,1H3,(H,14,17)" O41 InChIKey InChI 1.03 KHFWLXQEZOVIGK-UHFFFAOYSA-N O41 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3" O41 SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3" O41 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3" O41 SMILES "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3" # # 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 O41 "SYSTEMATIC NAME" ACDLabs 12.01 "5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide" O41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-cyclopropyl-~{N}-(1-methylsulfonylpiperidin-4-yl)-1,2-oxazole-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 O41 "Create component" 2019-06-07 RCSB O41 "Initial release" 2020-01-15 RCSB ##