data_LFM # _chem_comp.id LFM _chem_comp.name "N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 F N3 O2" _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 275.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFM _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 5QOX _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 LFM N1 N1 N 0 1 N N N -40.101 21.280 78.603 -0.603 -0.412 0.010 N1 LFM 1 LFM N3 N2 N 0 1 Y N N -36.349 23.249 76.737 3.733 1.188 -0.042 N3 LFM 2 LFM C4 C1 C 0 1 Y N N -40.487 20.250 80.811 -3.007 -0.742 0.024 C4 LFM 3 LFM C5 C2 C 0 1 N N N -40.919 20.344 79.368 -1.663 -1.423 0.039 C5 LFM 4 LFM C6 C3 C 0 1 N N N -38.787 21.081 78.414 0.690 -0.792 0.012 C6 LFM 5 LFM C7 C4 C 0 1 Y N N -38.024 22.098 77.651 1.754 0.222 -0.017 C7 LFM 6 LFM C8 C5 C 0 1 Y N N -38.533 23.091 76.793 1.579 1.627 -0.047 C8 LFM 7 LFM C10 C6 C 0 1 N N N -33.975 23.040 77.148 5.817 0.028 0.421 C10 LFM 8 LFM C13 C7 C 0 1 Y N N -39.902 19.098 81.314 -3.625 -0.461 -1.181 C13 LFM 9 LFM C1 C8 C 0 1 Y N N -39.702 20.106 83.443 -5.479 0.498 -0.004 C1 LFM 10 LFM C11 C9 C 0 1 N N N -34.383 21.607 77.484 5.161 -1.133 -0.335 C11 LFM 11 LFM C12 C10 C 0 1 Y N N -36.620 22.222 77.577 3.116 -0.014 -0.011 C12 LFM 12 LFM C14 C11 C 0 1 Y N N -39.497 19.021 82.638 -4.860 0.159 -1.196 C14 LFM 13 LFM C2 C12 C 0 1 Y N N -40.264 21.264 82.992 -4.859 0.216 1.201 C2 LFM 14 LFM C3 C13 C 0 1 Y N N -40.664 21.323 81.666 -3.623 -0.403 1.214 C3 LFM 15 LFM C9 C14 C 0 1 N N N -35.039 23.763 76.359 5.192 1.351 -0.044 C9 LFM 16 LFM F1 F1 F 0 1 N N N -39.313 20.039 84.747 -6.686 1.105 -0.018 F1 LFM 17 LFM N2 N3 N 0 1 Y N N -37.531 23.771 76.253 2.759 2.185 -0.065 N2 LFM 18 LFM O1 O1 O 0 1 N N N -38.210 20.057 78.826 0.977 -1.974 0.038 O1 LFM 19 LFM O2 O2 O 0 1 N N N -35.634 21.533 78.186 3.771 -1.199 0.018 O2 LFM 20 LFM H1 H1 H 0 1 N N N -40.531 22.092 78.209 -0.832 0.530 -0.014 H1 LFM 21 LFM H2 H2 H 0 1 N N N -41.966 20.680 79.334 -1.573 -2.069 -0.834 H2 LFM 22 LFM H3 H3 H 0 1 N N N -40.838 19.347 78.909 -1.569 -2.022 0.945 H3 LFM 23 LFM H4 H4 H 0 1 N N N -39.581 23.272 76.603 0.633 2.148 -0.055 H4 LFM 24 LFM H5 H5 H 0 1 N N N -33.049 23.015 76.555 5.655 -0.096 1.491 H5 LFM 25 LFM H6 H6 H 0 1 N N N -33.796 23.587 78.085 6.887 0.038 0.214 H6 LFM 26 LFM H7 H7 H 0 1 N N N -39.759 18.247 80.664 -3.143 -0.727 -2.110 H7 LFM 27 LFM H8 H8 H 0 1 N N N -34.472 21.038 76.547 5.258 -0.971 -1.408 H8 LFM 28 LFM H9 H9 H 0 1 N N N -33.600 21.157 78.113 5.650 -2.068 -0.062 H9 LFM 29 LFM H10 H10 H 0 1 N N N -39.031 18.126 83.023 -5.343 0.378 -2.137 H10 LFM 30 LFM H11 H11 H 0 1 N N N -40.394 22.111 83.649 -5.340 0.481 2.131 H11 LFM 31 LFM H12 H12 H 0 1 N N N -41.124 22.226 81.292 -3.139 -0.623 2.154 H12 LFM 32 LFM H13 H13 H 0 1 N N N -34.875 23.598 75.284 5.536 1.587 -1.051 H13 LFM 33 LFM H14 H14 H 0 1 N N N -34.990 24.840 76.576 5.474 2.152 0.640 H14 LFM 34 # # 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 LFM N2 N3 SING Y N 1 LFM N2 C8 DOUB Y N 2 LFM C9 N3 SING N N 3 LFM C9 C10 SING N N 4 LFM N3 C12 SING Y N 5 LFM C8 C7 SING Y N 6 LFM C10 C11 SING N N 7 LFM C11 O2 SING N N 8 LFM C12 C7 DOUB Y N 9 LFM C12 O2 SING N N 10 LFM C7 C6 SING N N 11 LFM C6 N1 SING N N 12 LFM C6 O1 DOUB N N 13 LFM N1 C5 SING N N 14 LFM C5 C4 SING N N 15 LFM C4 C13 DOUB Y N 16 LFM C4 C3 SING Y N 17 LFM C13 C14 SING Y N 18 LFM C3 C2 DOUB Y N 19 LFM C14 C1 DOUB Y N 20 LFM C2 C1 SING Y N 21 LFM C1 F1 SING N N 22 LFM N1 H1 SING N N 23 LFM C5 H2 SING N N 24 LFM C5 H3 SING N N 25 LFM C8 H4 SING N N 26 LFM C10 H5 SING N N 27 LFM C10 H6 SING N N 28 LFM C13 H7 SING N N 29 LFM C11 H8 SING N N 30 LFM C11 H9 SING N N 31 LFM C14 H10 SING N N 32 LFM C2 H11 SING N N 33 LFM C3 H12 SING N N 34 LFM C9 H13 SING N N 35 LFM C9 H14 SING N N 36 # # 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 LFM SMILES ACDLabs 12.01 "N(Cc1ccc(F)cc1)C(=O)c2cnn3c2OCCC3" LFM InChI InChI 1.03 "InChI=1S/C14H14FN3O2/c15-11-4-2-10(3-5-11)8-16-13(19)12-9-17-18-6-1-7-20-14(12)18/h2-5,9H,1,6-8H2,(H,16,19)" LFM InChIKey InChI 1.03 GWOXVNOLEPNQGX-UHFFFAOYSA-N LFM SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(CNC(=O)c2cnn3CCCOc23)cc1" LFM SMILES CACTVS 3.385 "Fc1ccc(CNC(=O)c2cnn3CCCOc23)cc1" LFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2cnn3c2OCCC3)F" LFM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2cnn3c2OCCC3)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 LFM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide" LFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-6,7-dihydro-5~{H}-pyrazolo[5,1-b][1,3]oxazine-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 LFM "Create component" 2019-02-22 RCSB LFM "Initial release" 2019-05-08 RCSB ##