data_P5H # _chem_comp.id P5H _chem_comp.name "6-methyl-~{N}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{H}-pyridine-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 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 2020-04-15 _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 273.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5H _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 6YOQ _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 P5H C10 C1 C 0 1 N N N -22.397 23.806 -26.586 6.100 -1.181 -1.213 C10 P5H 1 P5H C13 C2 C 0 1 N N N -23.559 31.858 -23.431 -2.069 0.126 0.346 C13 P5H 2 P5H C02 C3 C 0 1 N N N -23.211 28.730 -23.682 1.528 1.068 0.260 C02 P5H 3 P5H C03 C4 C 0 1 N N R -23.010 27.441 -24.475 2.792 0.534 0.883 C03 P5H 4 P5H C04 C5 C 0 1 N N N -23.923 26.414 -24.286 3.945 1.407 0.424 C04 P5H 5 P5H C05 C6 C 0 1 N N N -23.716 25.241 -24.989 4.951 0.806 -0.228 C05 P5H 6 P5H C06 C7 C 0 1 N N N -22.621 25.107 -25.826 4.933 -0.580 -0.474 C06 P5H 7 P5H C08 C8 C 0 1 N N N -21.921 27.240 -25.326 2.888 -0.943 0.558 C08 P5H 8 P5H C12 C9 C 0 1 N N N -22.344 31.025 -23.053 -0.882 0.984 -0.095 C12 P5H 9 P5H C18 C10 C 0 1 N N N -24.366 33.791 -27.063 -5.110 -0.457 1.484 C18 P5H 10 P5H N07 N1 N 0 1 N N N -21.768 26.104 -25.969 3.968 -1.378 -0.103 N07 P5H 11 P5H N11 N2 N 0 1 N N N -22.241 29.794 -23.819 0.348 0.466 0.510 N11 P5H 12 P5H N14 N3 N 0 1 N N N -23.359 32.442 -24.735 -3.298 0.644 -0.259 N14 P5H 13 P5H O01 O1 O 0 1 N N N -24.128 28.838 -22.924 1.571 2.039 -0.465 O01 P5H 14 P5H O09 O2 O 0 1 N N N -20.963 28.222 -25.552 2.008 -1.712 0.889 O09 P5H 15 P5H O16 O3 O 0 1 N N N -25.881 33.072 -24.909 -4.249 -1.528 -0.803 O16 P5H 16 P5H O17 O4 O 0 1 N N N -24.468 34.807 -24.536 -5.630 0.520 -0.944 O17 P5H 17 P5H S15 S1 S 0 1 N N N -24.540 33.542 -25.276 -4.671 -0.282 -0.268 S15 P5H 18 P5H H1 H1 H 0 1 N N N -21.484 23.889 -27.194 6.863 -1.491 -0.498 H1 P5H 19 P5H H2 H2 H 0 1 N N N -22.287 22.978 -25.870 5.763 -2.047 -1.783 H2 P5H 20 P5H H3 H3 H 0 1 N N N -23.258 23.612 -27.242 6.520 -0.440 -1.894 H3 P5H 21 P5H H4 H4 H 0 1 N N N -23.699 32.658 -22.689 -1.912 -0.904 0.025 H4 P5H 22 P5H H5 H5 H 0 1 N N N -24.452 31.215 -23.451 -2.156 0.158 1.432 H5 P5H 23 P5H H6 H6 H 0 1 N N N -23.608 27.842 -25.307 2.701 0.636 1.964 H6 P5H 24 P5H H7 H7 H 0 1 N N N -24.763 26.526 -23.616 3.955 2.470 0.615 H7 P5H 25 P5H H8 H8 H 0 1 N N N -24.414 24.423 -24.884 5.789 1.395 -0.570 H8 P5H 26 P5H H9 H9 H 0 1 N N N -22.412 30.769 -21.985 -0.794 0.952 -1.181 H9 P5H 27 P5H H10 H10 H 0 1 N N N -21.439 31.625 -23.229 -1.038 2.014 0.226 H10 P5H 28 P5H H11 H11 H 0 1 N N N -23.348 34.142 -27.287 -4.294 -0.945 2.016 H11 P5H 29 P5H H12 H12 H 0 1 N N N -24.549 32.840 -27.585 -5.287 0.529 1.914 H12 P5H 30 P5H H13 H13 H 0 1 N N N -25.095 34.542 -27.401 -6.014 -1.060 1.573 H13 P5H 31 P5H H14 H14 H 0 1 N N N -21.480 29.680 -24.457 0.313 -0.311 1.090 H14 P5H 32 P5H H15 H15 H 0 1 N N N -23.317 31.694 -25.398 -3.308 1.530 -0.654 H15 P5H 33 # # 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 P5H C18 S15 SING N N 1 P5H C10 C06 SING N N 2 P5H N07 C06 DOUB N N 3 P5H N07 C08 SING N N 4 P5H C06 C05 SING N N 5 P5H O09 C08 DOUB N N 6 P5H C08 C03 SING N N 7 P5H S15 O16 DOUB N N 8 P5H S15 N14 SING N N 9 P5H S15 O17 DOUB N N 10 P5H C05 C04 DOUB N N 11 P5H N14 C13 SING N N 12 P5H C03 C04 SING N N 13 P5H C03 C02 SING N N 14 P5H N11 C02 SING N N 15 P5H N11 C12 SING N N 16 P5H C02 O01 DOUB N N 17 P5H C13 C12 SING N N 18 P5H C10 H1 SING N N 19 P5H C10 H2 SING N N 20 P5H C10 H3 SING N N 21 P5H C13 H4 SING N N 22 P5H C13 H5 SING N N 23 P5H C03 H6 SING N N 24 P5H C04 H7 SING N N 25 P5H C05 H8 SING N N 26 P5H C12 H9 SING N N 27 P5H C12 H10 SING N N 28 P5H C18 H11 SING N N 29 P5H C18 H12 SING N N 30 P5H C18 H13 SING N N 31 P5H N11 H14 SING N N 32 P5H N14 H15 SING N N 33 # # 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 P5H InChI InChI 1.03 "InChI=1S/C10H15N3O4S/c1-7-3-4-8(10(15)13-7)9(14)11-5-6-12-18(2,16)17/h3-4,8,12H,5-6H2,1-2H3,(H,11,14)/t8-/m0/s1" P5H InChIKey InChI 1.03 GMIZUAADSVWSGE-QMMMGPOBSA-N P5H SMILES_CANONICAL CACTVS 3.385 "CC1=NC(=O)[C@@H](C=C1)C(=O)NCCN[S](C)(=O)=O" P5H SMILES CACTVS 3.385 "CC1=NC(=O)[CH](C=C1)C(=O)NCCN[S](C)(=O)=O" P5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NC(=O)C(C=C1)C(=O)NCCNS(=O)(=O)C" P5H SMILES "OpenEye OEToolkits" 2.0.7 "CC1=NC(=O)C(C=C1)C(=O)NCCNS(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id P5H _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 "6-methyl-~{N}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{H}-pyridine-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 P5H "Create component" 2020-04-15 PDBE P5H "Initial release" 2020-07-15 RCSB ##