data_N67 # _chem_comp.id N67 _chem_comp.name "N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 330.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N67 _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 5QQH _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 N67 N1 N1 N 0 1 N N N -4.873 11.455 32.869 -1.313 0.063 0.306 N1 N67 1 N67 N3 N2 N 0 1 Y N N -5.552 13.784 28.775 -5.758 1.595 -0.358 N3 N67 2 N67 C4 C1 C 0 1 Y N N -2.806 11.288 34.283 1.005 -0.574 0.637 C4 N67 3 N67 C5 C2 C 0 1 N N N -4.093 10.623 33.854 -0.416 -1.068 0.554 C5 N67 4 N67 C6 C3 C 0 1 N N N -4.323 11.829 31.588 -2.641 -0.140 0.199 C6 N67 5 N67 C7 C4 C 0 1 Y N N -4.729 13.056 29.514 -4.840 0.690 -0.139 C7 N67 6 N67 C8 C5 C 0 1 Y N N -3.393 13.000 28.857 -5.524 -0.550 -0.038 C8 N67 7 N67 C10 C6 C 0 1 N N N -2.762 14.114 26.567 -8.000 -1.165 -0.206 C10 N67 8 N67 N N3 N 0 1 N N N -0.089 14.888 34.627 5.950 -0.720 -0.078 N N67 9 N67 C C7 C 0 1 N N N -0.996 15.997 34.842 5.680 -1.875 -0.938 C N67 10 N67 O O1 O 0 1 N N N 1.353 13.052 35.496 4.905 0.946 -1.569 O N67 11 N67 C1 C8 C 0 1 Y N N -1.083 12.674 35.145 3.380 0.175 0.332 C1 N67 12 N67 C2 C9 C 0 1 Y N N -0.807 12.274 33.838 2.930 0.228 1.587 C2 N67 13 N67 C3 C10 C 0 1 Y N N -1.759 11.477 33.365 1.619 -0.182 1.754 C3 N67 14 N67 C9 C11 C 0 1 Y N N -3.571 13.771 27.709 -6.824 -0.223 -0.216 C9 N67 15 N67 N2 N4 N 0 1 N N N -5.174 12.602 30.697 -3.466 0.901 -0.029 N2 N67 16 N67 O1 O2 O 0 1 N N N -0.330 14.232 36.990 5.490 1.546 0.786 O1 N67 17 N67 O2 O3 O 0 1 N N N -3.193 11.459 31.187 -3.095 -1.263 0.308 O2 N67 18 N67 O3 O4 O 0 1 Y N N -4.864 14.247 27.680 -6.862 1.105 -0.403 O3 N67 19 N67 S S1 S 0 1 N N N 0.057 13.685 35.708 5.000 0.632 -0.187 S N67 20 N67 S1 S2 S 0 1 Y N N -2.551 12.031 35.764 2.111 -0.433 -0.724 S1 N67 21 N67 H1 H1 H 0 1 N N N -5.796 11.756 33.109 -0.951 0.960 0.223 H1 N67 22 N67 H2 H2 H 0 1 N N N -4.716 10.454 34.744 -0.689 -1.549 1.493 H2 N67 23 N67 H3 H3 H 0 1 N N N -3.852 9.657 33.386 -0.504 -1.786 -0.262 H3 N67 24 N67 H4 H4 H 0 1 N N N -2.503 12.487 29.189 -5.103 -1.529 0.140 H4 N67 25 N67 H5 H5 H 0 1 N N N -3.357 14.714 25.863 -8.387 -1.252 0.810 H5 N67 26 N67 H6 H6 H 0 1 N N N -1.889 14.695 26.898 -8.781 -0.778 -0.860 H6 N67 27 N67 H7 H7 H 0 1 N N N -2.423 13.194 26.069 -7.682 -2.146 -0.559 H7 N67 28 N67 H8 H8 H 0 1 N N N -0.366 14.461 33.766 6.685 -0.747 0.554 H8 N67 29 N67 H9 H9 H 0 1 N N N -0.935 16.691 33.991 6.403 -2.663 -0.725 H9 N67 30 N67 H10 H10 H 0 1 N N N -2.024 15.617 34.933 4.673 -2.244 -0.744 H10 N67 31 N67 H11 H11 H 0 1 N N N -0.717 16.525 35.766 5.763 -1.578 -1.983 H11 N67 32 N67 H12 H12 H 0 1 N N N 0.069 12.574 33.281 3.543 0.566 2.409 H12 N67 33 N67 H13 H13 H 0 1 N N N -1.731 11.025 32.385 1.129 -0.183 2.717 H13 N67 34 N67 H14 H14 H 0 1 N N N -6.115 12.801 30.972 -3.104 1.797 -0.115 H14 N67 35 # # 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 N67 C10 C9 SING N N 1 N67 O3 C9 SING Y N 2 N67 O3 N3 SING Y N 3 N67 C9 C8 DOUB Y N 4 N67 N3 C7 DOUB Y N 5 N67 C8 C7 SING Y N 6 N67 C7 N2 SING N N 7 N67 N2 C6 SING N N 8 N67 O2 C6 DOUB N N 9 N67 C6 N1 SING N N 10 N67 N1 C5 SING N N 11 N67 C3 C2 SING Y N 12 N67 C3 C4 DOUB Y N 13 N67 C2 C1 DOUB Y N 14 N67 C5 C4 SING N N 15 N67 C4 S1 SING Y N 16 N67 N C SING N N 17 N67 N S SING N N 18 N67 C1 S SING N N 19 N67 C1 S1 SING Y N 20 N67 O S DOUB N N 21 N67 S O1 DOUB N N 22 N67 N1 H1 SING N N 23 N67 C5 H2 SING N N 24 N67 C5 H3 SING N N 25 N67 C8 H4 SING N N 26 N67 C10 H5 SING N N 27 N67 C10 H6 SING N N 28 N67 C10 H7 SING N N 29 N67 N H8 SING N N 30 N67 C H9 SING N N 31 N67 C H10 SING N N 32 N67 C H11 SING N N 33 N67 C2 H12 SING N N 34 N67 C3 H13 SING N N 35 N67 N2 H14 SING N N 36 # # 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 N67 SMILES ACDLabs 12.01 "N(Cc1sc(S(NC)(=O)=O)cc1)C(Nc2noc(c2)C)=O" N67 InChI InChI 1.03 "InChI=1S/C11H14N4O4S2/c1-7-5-9(15-19-7)14-11(16)13-6-8-3-4-10(20-8)21(17,18)12-2/h3-5,12H,6H2,1-2H3,(H2,13,14,15,16)" N67 InChIKey InChI 1.03 PHSRIBPDBMYXMN-UHFFFAOYSA-N N67 SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1sc(CNC(=O)Nc2cc(C)on2)cc1" N67 SMILES CACTVS 3.385 "CN[S](=O)(=O)c1sc(CNC(=O)Nc2cc(C)on2)cc1" N67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)NCc2ccc(s2)S(=O)(=O)NC" N67 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)NCc2ccc(s2)S(=O)(=O)NC" # # 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 N67 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide" N67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-methyl-1,2-oxazol-3-yl)-3-[[5-(methylsulfamoyl)thiophen-2-yl]methyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N67 "Create component" 2019-05-03 RCSB N67 "Initial release" 2019-12-18 RCSB ##