data_O2M # _chem_comp.id O2M _chem_comp.name "N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-05 _chem_comp.pdbx_modified_date 2019-08-16 _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 222.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2M _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 5QSO _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 O2M N1 N1 N 0 1 N N N -71.839 19.529 -27.570 0.530 0.427 0.141 N1 O2M 1 O2M N3 N2 N 0 1 Y N N -71.159 16.930 -28.470 2.896 -1.285 -0.380 N3 O2M 2 O2M C4 C1 C 0 1 Y N N -71.487 21.520 -26.200 -1.893 0.562 0.101 C4 O2M 3 O2M C5 C2 C 0 1 N N N -72.302 20.875 -27.284 -0.615 1.300 0.410 C5 O2M 4 O2M C6 C3 C 0 1 N N N -72.386 18.480 -26.970 1.783 0.878 0.347 C6 O2M 5 O2M C7 C4 C 0 1 Y N N -72.099 17.143 -27.539 2.934 0.002 0.078 C7 O2M 6 O2M C8 C5 C 0 1 Y N N -72.754 15.947 -27.243 4.273 0.315 0.239 C8 O2M 7 O2M C1 C6 C 0 1 N N N -70.799 24.468 -24.225 -4.528 -1.592 1.389 C1 O2M 8 O2M C2 C7 C 0 1 Y N N -70.808 23.066 -24.749 -3.658 -0.730 0.511 C2 O2M 9 O2M C3 C8 C 0 1 Y N N -69.942 22.080 -24.414 -3.942 -0.485 -0.772 C3 O2M 10 O2M C9 C9 C 0 1 Y N N -72.180 15.007 -28.020 4.970 -0.834 -0.144 C9 O2M 11 O2M N2 N3 N 0 1 Y N N -71.225 15.605 -28.749 4.092 -1.739 -0.492 N2 O2M 12 O2M N4 N4 N 0 1 Y N N -71.767 22.693 -25.687 -2.555 -0.154 0.946 N4 O2M 13 O2M O1 O1 O 0 1 N N N -73.165 18.599 -26.025 1.963 2.009 0.756 O1 O2M 14 O2M S1 S1 S 0 1 Y N N -70.082 20.771 -25.515 -2.677 0.558 -1.418 S1 O2M 15 O2M H1 H1 H 0 1 N N N -71.098 19.391 -28.228 0.387 -0.476 -0.181 H1 O2M 16 O2M H2 H2 H 0 1 N N N -70.541 17.605 -28.873 2.088 -1.781 -0.586 H2 O2M 17 O2M H4 H4 H 0 1 N N N -72.224 21.481 -28.198 -0.611 1.594 1.459 H4 O2M 18 O2M H5 H5 H 0 1 N N N -73.353 20.830 -26.962 -0.549 2.190 -0.217 H5 O2M 19 O2M H6 H6 H 0 1 N N N -73.557 15.804 -26.535 4.690 1.249 0.586 H6 O2M 20 O2M H7 H7 H 0 1 N N N -71.613 25.040 -24.694 -4.196 -2.628 1.323 H7 O2M 21 O2M H8 H8 H 0 1 N N N -70.942 24.453 -23.134 -4.453 -1.252 2.421 H8 O2M 22 O2M H9 H9 H 0 1 N N N -69.835 24.941 -24.461 -5.563 -1.520 1.057 H9 O2M 23 O2M H11 H11 H 0 1 N N N -69.262 22.113 -23.576 -4.796 -0.861 -1.316 H11 O2M 24 O2M H13 H13 H 0 1 N N N -72.442 13.960 -28.050 6.043 -0.954 -0.147 H13 O2M 25 # # 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 O2M N2 N3 SING Y N 1 O2M N2 C9 DOUB Y N 2 O2M N3 C7 SING Y N 3 O2M C9 C8 SING Y N 4 O2M N1 C5 SING N N 5 O2M N1 C6 SING N N 6 O2M C7 C8 DOUB Y N 7 O2M C7 C6 SING N N 8 O2M C5 C4 SING N N 9 O2M C6 O1 DOUB N N 10 O2M C4 N4 DOUB Y N 11 O2M C4 S1 SING Y N 12 O2M N4 C2 SING Y N 13 O2M S1 C3 SING Y N 14 O2M C2 C3 DOUB Y N 15 O2M C2 C1 SING N N 16 O2M N1 H1 SING N N 17 O2M N3 H2 SING N N 18 O2M C5 H4 SING N N 19 O2M C5 H5 SING N N 20 O2M C8 H6 SING N N 21 O2M C1 H7 SING N N 22 O2M C1 H8 SING N N 23 O2M C1 H9 SING N N 24 O2M C3 H11 SING N N 25 O2M C9 H13 SING N N 26 # # 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 O2M SMILES ACDLabs 12.01 "N(Cc1nc(C)cs1)C(=O)c2nncc2" O2M InChI InChI 1.03 "InChI=1S/C9H10N4OS/c1-6-5-15-8(12-6)4-10-9(14)7-2-3-11-13-7/h2-3,5H,4H2,1H3,(H,10,14)(H,11,13)" O2M InChIKey InChI 1.03 URRZFISTFWQMHO-UHFFFAOYSA-N O2M SMILES_CANONICAL CACTVS 3.385 "Cc1csc(CNC(=O)c2[nH]ncc2)n1" O2M SMILES CACTVS 3.385 "Cc1csc(CNC(=O)c2[nH]ncc2)n1" O2M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1csc(n1)CNC(=O)c2ccn[nH]2" O2M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1csc(n1)CNC(=O)c2ccn[nH]2" # # 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 O2M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide" O2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-methyl-1,3-thiazol-2-yl)methyl]-1~{H}-pyrazole-5-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 O2M "Create component" 2019-06-05 RCSB O2M "Other modification" 2019-07-01 RCSB O2M "Initial release" 2019-08-21 RCSB ##