data_LHM # _chem_comp.id LHM _chem_comp.name "N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 F 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 273.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LHM _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 5QP3 _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 LHM N1 N1 N 0 1 N N N -40.124 20.915 78.535 -0.585 -0.419 0.012 N1 LHM 1 LHM N3 N2 N 0 1 Y N N -36.145 22.775 77.143 3.749 1.184 -0.043 N3 LHM 2 LHM C4 C1 C 0 1 Y N N -40.615 20.162 80.854 -2.989 -0.752 0.025 C4 LHM 3 LHM C5 C2 C 0 1 N N N -41.039 20.179 79.404 -1.644 -1.431 0.042 C5 LHM 4 LHM C6 C3 C 0 1 N N N -38.802 20.665 78.505 0.709 -0.796 0.015 C6 LHM 5 LHM C7 C4 C 0 1 Y N N -37.922 21.671 77.866 1.773 0.223 -0.016 C7 LHM 6 LHM C8 C5 C 0 1 Y N N -38.324 22.815 77.148 1.595 1.626 -0.049 C8 LHM 7 LHM C10 C6 C 0 1 N N N -33.952 21.948 76.710 5.863 0.063 0.426 C10 LHM 8 LHM C13 C7 C 0 1 Y N N -36.521 21.677 77.830 3.128 -0.010 -0.008 C13 LHM 9 LHM C15 C8 C 0 1 Y N N -40.458 21.244 83.009 -4.833 0.225 1.199 C15 LHM 10 LHM C1 C9 C 0 1 Y N N -39.844 20.125 83.497 -5.453 0.503 -0.007 C1 LHM 11 LHM C11 C10 C 0 1 N N N -34.100 21.010 77.912 5.299 -1.118 -0.370 C11 LHM 12 LHM C12 C11 C 0 1 N N N -35.528 20.729 78.408 3.835 -1.341 0.031 C12 LHM 13 LHM C14 C12 C 0 1 Y N N -40.852 21.250 81.679 -3.601 -0.402 1.214 C14 LHM 14 LHM C2 C13 C 0 1 Y N N -39.586 19.029 82.724 -4.839 0.153 -1.197 C2 LHM 15 LHM C3 C14 C 0 1 Y N N -39.987 19.051 81.397 -3.608 -0.475 -1.180 C3 LHM 16 LHM C9 C15 C 0 1 N N N -34.783 23.188 76.857 5.205 1.362 -0.047 C9 LHM 17 LHM F1 F1 F 0 1 N N N -39.463 20.103 84.805 -6.657 1.115 -0.022 F1 LHM 18 LHM N2 N3 N 0 1 Y N N -37.256 23.463 76.709 2.775 2.185 -0.069 N2 LHM 19 LHM O1 O1 O 0 1 N N N -38.305 19.643 79.006 0.998 -1.977 0.043 O1 LHM 20 LHM H1 H1 H 0 1 N N N -40.493 21.630 77.941 -0.816 0.523 -0.014 H1 LHM 21 LHM H2 H2 H 0 1 N N N -42.033 20.646 79.338 -1.552 -2.079 -0.830 H2 LHM 22 LHM H3 H3 H 0 1 N N N -41.098 19.140 79.047 -1.549 -2.028 0.949 H3 LHM 23 LHM H4 H4 H 0 1 N N N -39.347 23.117 76.981 0.647 2.145 -0.058 H4 LHM 24 LHM H5 H5 H 0 1 N N N -34.269 21.414 75.802 5.658 -0.083 1.487 H5 LHM 25 LHM H6 H6 H 0 1 N N N -32.895 22.238 76.614 6.940 0.124 0.271 H6 LHM 26 LHM H7 H7 H 0 1 N N N -40.632 22.101 83.642 -5.311 0.498 2.128 H7 LHM 27 LHM H8 H8 H 0 1 N N N -33.649 20.045 77.637 5.356 -0.898 -1.436 H8 LHM 28 LHM H9 H9 H 0 1 N N N -33.539 21.452 78.749 5.878 -2.015 -0.151 H9 LHM 29 LHM H10 H10 H 0 1 N N N -35.547 20.821 79.504 3.789 -1.753 1.039 H10 LHM 30 LHM H11 H11 H 0 1 N N N -35.808 19.705 78.121 3.363 -2.029 -0.670 H11 LHM 31 LHM H12 H12 H 0 1 N N N -41.353 22.119 81.279 -3.117 -0.619 2.155 H12 LHM 32 LHM H13 H13 H 0 1 N N N -39.082 18.167 83.136 -5.321 0.369 -2.138 H13 LHM 33 LHM H14 H14 H 0 1 N N N -39.807 18.187 80.775 -3.128 -0.749 -2.108 H14 LHM 34 LHM H15 H15 H 0 1 N N N -34.396 23.802 77.684 5.541 1.596 -1.057 H15 LHM 35 LHM H16 H16 H 0 1 N N N -34.756 23.770 75.924 5.475 2.175 0.627 H16 LHM 36 # # 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 LHM N2 N3 SING Y N 1 LHM N2 C8 DOUB Y N 2 LHM C10 C9 SING N N 3 LHM C10 C11 SING N N 4 LHM C9 N3 SING N N 5 LHM N3 C13 SING Y N 6 LHM C8 C7 SING Y N 7 LHM C13 C7 DOUB Y N 8 LHM C13 C12 SING N N 9 LHM C7 C6 SING N N 10 LHM C11 C12 SING N N 11 LHM C6 N1 SING N N 12 LHM C6 O1 DOUB N N 13 LHM N1 C5 SING N N 14 LHM C5 C4 SING N N 15 LHM C4 C3 DOUB Y N 16 LHM C4 C14 SING Y N 17 LHM C3 C2 SING Y N 18 LHM C14 C15 DOUB Y N 19 LHM C2 C1 DOUB Y N 20 LHM C15 C1 SING Y N 21 LHM C1 F1 SING N N 22 LHM N1 H1 SING N N 23 LHM C5 H2 SING N N 24 LHM C5 H3 SING N N 25 LHM C8 H4 SING N N 26 LHM C10 H5 SING N N 27 LHM C10 H6 SING N N 28 LHM C15 H7 SING N N 29 LHM C11 H8 SING N N 30 LHM C11 H9 SING N N 31 LHM C12 H10 SING N N 32 LHM C12 H11 SING N N 33 LHM C14 H12 SING N N 34 LHM C2 H13 SING N N 35 LHM C3 H14 SING N N 36 LHM C9 H15 SING N N 37 LHM C9 H16 SING N N 38 # # 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 LHM SMILES ACDLabs 12.01 "N(Cc1ccc(cc1)F)C(=O)c2cnn3c2CCCC3" LHM InChI InChI 1.03 "InChI=1S/C15H16FN3O/c16-12-6-4-11(5-7-12)9-17-15(20)13-10-18-19-8-2-1-3-14(13)19/h4-7,10H,1-3,8-9H2,(H,17,20)" LHM InChIKey InChI 1.03 HVMSJMIBUMLXDJ-UHFFFAOYSA-N LHM SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(CNC(=O)c2cnn3CCCCc23)cc1" LHM SMILES CACTVS 3.385 "Fc1ccc(CNC(=O)c2cnn3CCCCc23)cc1" LHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2cnn3c2CCCC3)F" LHM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2cnn3c2CCCC3)F" # # 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 LHM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide" LHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]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 LHM "Create component" 2019-02-22 RCSB LHM "Initial release" 2019-05-08 RCSB ##