data_JO1 # _chem_comp.id JO1 _chem_comp.name "1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 221.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JO1 _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 5QFY _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 JO1 C10 C1 C 0 1 N N N 36.680 -42.433 0.517 -1.191 -1.208 0.036 C10 JO1 1 JO1 C13 C2 C 0 1 Y N N 39.945 -42.451 1.981 -4.305 0.427 -1.219 C13 JO1 2 JO1 C01 C3 C 0 1 N N N 36.182 -47.359 2.930 4.209 -1.418 0.037 C01 JO1 3 JO1 C03 C4 C 0 1 Y N N 34.961 -45.234 2.483 2.316 0.235 -0.018 C03 JO1 4 JO1 C04 C5 C 0 1 Y N N 33.763 -44.735 2.926 2.230 1.615 -0.066 C04 JO1 5 JO1 C05 C6 C 0 1 Y N N 33.226 -45.662 3.741 3.552 2.068 -0.085 C05 JO1 6 JO1 C07 C7 C 0 1 N N N 35.971 -44.561 1.523 1.196 -0.719 0.014 C07 JO1 7 JO1 C11 C8 C 0 1 Y N N 37.931 -42.148 1.061 -2.490 -0.465 -0.141 C11 JO1 8 JO1 C12 C9 C 0 1 Y N N 38.851 -43.028 1.554 -3.122 -0.287 -1.302 C12 JO1 9 JO1 C14 C10 C 0 1 Y N N 39.957 -41.156 1.807 -4.631 0.834 0.009 C14 JO1 10 JO1 N02 N1 N 0 1 Y N N 35.092 -46.419 3.050 3.648 -0.065 -0.010 N02 JO1 11 JO1 N06 N2 N 0 1 Y N N 34.066 -46.718 3.798 4.335 1.020 -0.050 N06 JO1 12 JO1 N09 N3 N 0 1 N N N 35.872 -43.165 1.356 -0.071 -0.275 -0.106 N09 JO1 13 JO1 O08 O1 O 0 1 N N N 36.784 -45.207 0.918 1.413 -1.908 0.148 O08 JO1 14 JO1 S15 S1 S 0 1 Y N N 38.571 -40.674 1.107 -3.405 0.299 1.152 S15 JO1 15 JO1 H102 H1 H 0 0 N N N 36.175 -41.483 0.288 -1.163 -1.661 1.028 H102 JO1 16 JO1 H101 H2 H 0 0 N N N 36.826 -43.004 -0.412 -1.113 -1.988 -0.721 H101 JO1 17 JO1 H131 H3 H 0 0 N N N 40.761 -42.994 2.434 -4.915 0.643 -2.083 H131 JO1 18 JO1 H012 H4 H 0 0 N N N 35.965 -48.252 3.534 4.254 -1.828 -0.972 H012 JO1 19 JO1 H011 H5 H 0 0 N N N 36.301 -47.649 1.876 5.214 -1.380 0.459 H011 JO1 20 JO1 H013 H6 H 0 0 N N N 37.111 -46.891 3.289 3.577 -2.052 0.659 H013 JO1 21 JO1 H041 H7 H 0 0 N N N 33.332 -43.779 2.669 1.332 2.215 -0.085 H041 JO1 22 JO1 H051 H8 H 0 0 N N N 32.283 -45.576 4.261 3.870 3.099 -0.123 H051 JO1 23 JO1 H121 H9 H 0 0 N N N 38.691 -44.096 1.588 -2.740 -0.671 -2.236 H121 JO1 24 JO1 H141 H10 H 0 0 N N N 40.769 -40.501 2.087 -5.512 1.405 0.263 H141 JO1 25 JO1 H091 H11 H 0 0 N N N 35.173 -42.677 1.879 -0.241 0.663 -0.287 H091 JO1 26 # 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 JO1 C10 C11 SING N N 1 JO1 C10 N09 SING N N 2 JO1 O08 C07 DOUB N N 3 JO1 C11 S15 SING Y N 4 JO1 C11 C12 DOUB Y N 5 JO1 S15 C14 SING Y N 6 JO1 N09 C07 SING N N 7 JO1 C07 C03 SING N N 8 JO1 C12 C13 SING Y N 9 JO1 C14 C13 DOUB Y N 10 JO1 C03 C04 DOUB Y N 11 JO1 C03 N02 SING Y N 12 JO1 C04 C05 SING Y N 13 JO1 C01 N02 SING N N 14 JO1 N02 N06 SING Y N 15 JO1 C05 N06 DOUB Y N 16 JO1 C10 H102 SING N N 17 JO1 C10 H101 SING N N 18 JO1 C13 H131 SING N N 19 JO1 C01 H012 SING N N 20 JO1 C01 H011 SING N N 21 JO1 C01 H013 SING N N 22 JO1 C04 H041 SING N N 23 JO1 C05 H051 SING N N 24 JO1 C12 H121 SING N N 25 JO1 C14 H141 SING N N 26 JO1 N09 H091 SING N N 27 # 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 JO1 SMILES ACDLabs 12.01 "C(c1sccc1)NC(c2ccnn2C)=O" JO1 InChI InChI 1.03 "InChI=1S/C10H11N3OS/c1-13-9(4-5-12-13)10(14)11-7-8-3-2-6-15-8/h2-6H,7H2,1H3,(H,11,14)" JO1 InChIKey InChI 1.03 KZOMSPKSWBGZMC-UHFFFAOYSA-N JO1 SMILES_CANONICAL CACTVS 3.385 "Cn1nccc1C(=O)NCc2sccc2" JO1 SMILES CACTVS 3.385 "Cn1nccc1C(=O)NCc2sccc2" JO1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(ccn1)C(=O)NCc2cccs2" JO1 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(ccn1)C(=O)NCc2cccs2" # 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 JO1 "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide" JO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-~{N}-(thiophen-2-ylmethyl)pyrazole-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 JO1 "Create component" 2018-09-11 RCSB JO1 "Initial release" 2018-10-10 RCSB #