data_LJD # _chem_comp.id LJD _chem_comp.name "N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 249.696 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJD _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 5QP9 _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 LJD N1 N1 N 0 1 Y N N -36.906 23.162 76.420 5.063 0.853 -0.004 N1 LJD 1 LJD N3 N2 N 0 1 N N N -40.637 21.106 78.160 0.701 -0.669 0.002 N3 LJD 2 LJD C4 C1 C 0 1 Y N N -39.041 23.062 76.494 2.916 1.335 0.006 C4 LJD 3 LJD C5 C2 C 0 1 N N N -39.319 20.932 77.991 1.988 -1.069 0.003 C5 LJD 4 LJD C6 C3 C 0 1 N N N -41.430 20.218 79.011 -0.376 -1.662 0.000 C6 LJD 5 LJD C7 C4 C 0 1 Y N N -40.931 20.167 80.437 -1.709 -0.959 -0.000 C7 LJD 6 LJD C8 C5 C 0 1 Y N N -41.005 21.286 81.249 -2.318 -0.633 1.197 C8 LJD 7 LJD C10 C6 C 0 1 Y N N -40.016 20.102 83.044 -4.154 0.332 -0.001 C10 LJD 8 LJD C1 C7 C 0 1 N N N -35.600 23.685 76.041 6.515 1.043 -0.010 C1 LJD 9 LJD C11 C8 C 0 1 Y N N -39.926 18.969 82.267 -3.541 0.010 -1.199 C11 LJD 10 LJD C12 C9 C 0 1 Y N N -40.391 19.003 80.970 -2.319 -0.635 -1.198 C12 LJD 11 LJD C2 C10 C 0 1 Y N N -37.178 22.085 77.175 4.426 -0.329 -0.001 C2 LJD 12 LJD C3 C11 C 0 1 Y N N -38.571 21.981 77.256 3.071 -0.069 0.005 C3 LJD 13 LJD C9 C12 C 0 1 Y N N -40.535 21.267 82.540 -3.540 0.012 1.197 C9 LJD 14 LJD N2 N3 N 0 1 Y N N -38.035 23.759 75.991 4.105 1.872 0.007 N2 LJD 15 LJD O1 O1 O 0 1 N N N -38.726 19.933 78.439 2.255 -2.255 0.002 O1 LJD 16 LJD CL1 CL1 CL 0 0 N N N -39.433 20.076 84.685 -5.689 1.142 -0.001 CL1 LJD 17 LJD H1 H1 H 0 1 N N N -41.091 21.864 77.692 0.487 0.278 0.003 H1 LJD 18 LJD H2 H2 H 0 1 N N N -40.084 23.294 76.339 1.978 1.870 0.010 H2 LJD 19 LJD H3 H3 H 0 1 N N N -42.471 20.574 79.016 -0.293 -2.285 -0.891 H3 LJD 20 LJD H4 H4 H 0 1 N N N -41.392 19.203 78.590 -0.295 -2.287 0.889 H4 LJD 21 LJD H5 H5 H 0 1 N N N -41.442 22.194 80.859 -1.839 -0.882 2.132 H5 LJD 22 LJD H6 H6 H 0 1 N N N -35.731 24.571 75.402 6.871 1.090 -1.039 H6 LJD 23 LJD H7 H7 H 0 1 N N N -35.041 23.965 76.946 6.762 1.973 0.503 H7 LJD 24 LJD H8 H8 H 0 1 N N N -35.043 22.914 75.489 6.994 0.208 0.502 H8 LJD 25 LJD H9 H9 H 0 1 N N N -39.496 18.064 82.669 -4.017 0.263 -2.134 H9 LJD 26 LJD H10 H10 H 0 1 N N N -40.335 18.113 80.360 -1.840 -0.886 -2.133 H10 LJD 27 LJD H11 H11 H 0 1 N N N -36.457 21.424 77.633 4.890 -1.305 -0.003 H11 LJD 28 LJD H12 H12 H 0 1 N N N -40.574 22.158 83.150 -4.017 0.266 2.133 H12 LJD 29 # # 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 LJD N2 N1 SING Y N 1 LJD N2 C4 DOUB Y N 2 LJD C1 N1 SING N N 3 LJD N1 C2 SING Y N 4 LJD C4 C3 SING Y N 5 LJD C2 C3 DOUB Y N 6 LJD C3 C5 SING N N 7 LJD C5 N3 SING N N 8 LJD C5 O1 DOUB N N 9 LJD N3 C6 SING N N 10 LJD C6 C7 SING N N 11 LJD C7 C12 DOUB Y N 12 LJD C7 C8 SING Y N 13 LJD C12 C11 SING Y N 14 LJD C8 C9 DOUB Y N 15 LJD C11 C10 DOUB Y N 16 LJD C9 C10 SING Y N 17 LJD C10 CL1 SING N N 18 LJD N3 H1 SING N N 19 LJD C4 H2 SING N N 20 LJD C6 H3 SING N N 21 LJD C6 H4 SING N N 22 LJD C8 H5 SING N N 23 LJD C1 H6 SING N N 24 LJD C1 H7 SING N N 25 LJD C1 H8 SING N N 26 LJD C11 H9 SING N N 27 LJD C12 H10 SING N N 28 LJD C2 H11 SING N N 29 LJD C9 H12 SING N N 30 # # 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 LJD SMILES ACDLabs 12.01 "n1(cc(cn1)C(NCc2ccc(Cl)cc2)=O)C" LJD InChI InChI 1.03 "InChI=1S/C12H12ClN3O/c1-16-8-10(7-15-16)12(17)14-6-9-2-4-11(13)5-3-9/h2-5,7-8H,6H2,1H3,(H,14,17)" LJD InChIKey InChI 1.03 LBSYJSKGYMMGBC-UHFFFAOYSA-N LJD SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2" LJD SMILES CACTVS 3.385 "Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2" LJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl" LJD SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl" # # 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 LJD "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide" LJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-chlorophenyl)methyl]-1-methyl-pyrazole-4-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 LJD "Create component" 2019-02-22 RCSB LJD "Initial release" 2019-05-08 RCSB ##