data_AWD # _chem_comp.id AWD _chem_comp.name "~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2017-07-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 237.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AWD _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 5Q1M _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 AWD N1 N1 N 0 1 N N N -4.260 18.258 55.522 -4.428 0.261 0.093 N1 AWD 1 AWD N3 N2 N 0 1 N N N 0.244 17.961 53.491 0.374 0.453 -0.572 N3 AWD 2 AWD C4 C1 C 0 1 N N N -2.530 18.530 53.790 -2.717 -1.487 -0.042 C4 AWD 3 AWD C5 C2 C 0 1 N N N -4.009 18.554 54.078 -3.814 -0.857 0.823 C5 AWD 4 AWD C6 C3 C 0 1 N N N -0.540 17.042 54.160 -0.456 -0.568 -0.279 C6 AWD 5 AWD C7 C4 C 0 1 Y N N 1.593 17.735 53.115 1.743 0.344 -0.295 C7 AWD 6 AWD C8 C5 C 0 1 Y N N 2.581 18.691 53.338 2.455 1.455 0.135 C8 AWD 7 AWD C10 C6 C 0 1 Y N N 4.193 17.236 52.380 4.447 0.129 0.253 C10 AWD 8 AWD C1 C7 C 0 1 N N N -5.703 18.424 55.867 -5.597 0.782 0.815 C1 AWD 9 AWD C2 C8 C 0 1 N N N -3.720 16.913 55.908 -3.452 1.327 -0.168 C2 AWD 10 AWD C3 C9 C 0 1 N N N -2.803 16.329 54.859 -2.340 0.786 -1.073 C3 AWD 11 AWD N2 N3 N 0 1 N N N -1.872 17.307 54.270 -1.785 -0.428 -0.457 N2 AWD 12 AWD O1 O1 O 0 1 N N N -0.059 15.999 54.614 -0.006 -1.614 0.147 O1 AWD 13 AWD C9 C10 C 0 1 Y N N 3.892 18.444 52.957 3.805 1.346 0.408 C9 AWD 14 AWD C11 C11 C 0 1 Y N N 3.255 16.266 52.169 3.736 -0.983 -0.165 C11 AWD 15 AWD C12 C12 C 0 1 Y N N 1.943 16.526 52.520 2.387 -0.877 -0.444 C12 AWD 16 AWD F1 F1 F 0 1 N N N 5.480 16.974 52.019 5.767 0.024 0.520 F1 AWD 17 AWD H2 H2 H 0 1 N N N -0.166 18.843 53.256 0.024 1.262 -0.975 H2 AWD 18 AWD H3 H3 H 0 1 N N N -2.383 18.603 52.702 -2.182 -2.240 0.536 H3 AWD 19 AWD H4 H4 H 0 1 N N N -2.063 19.396 54.282 -3.165 -1.947 -0.923 H4 AWD 20 AWD H5 H5 H 0 1 N N N -4.410 19.549 53.836 -3.378 -0.489 1.752 H5 AWD 21 AWD H6 H6 H 0 1 N N N -4.512 17.796 53.459 -4.574 -1.605 1.049 H6 AWD 22 AWD H7 H7 H 0 1 N N N 2.326 19.628 53.809 1.955 2.405 0.256 H7 AWD 23 AWD H8 H8 H 0 1 N N N -5.854 18.200 56.933 -6.077 1.557 0.217 H8 AWD 24 AWD H9 H9 H 0 1 N N N -6.012 19.460 55.663 -6.304 -0.028 0.995 H9 AWD 25 AWD H10 H10 H 0 1 N N N -6.307 17.735 55.258 -5.277 1.204 1.767 H10 AWD 26 AWD H11 H11 H 0 1 N N N -4.565 16.225 56.059 -3.949 2.162 -0.661 H11 AWD 27 AWD H12 H12 H 0 1 N N N -3.158 17.016 56.848 -3.021 1.665 0.775 H12 AWD 28 AWD H13 H13 H 0 1 N N N -3.422 15.910 54.052 -2.751 0.545 -2.053 H13 AWD 29 AWD H14 H14 H 0 1 N N N -2.213 15.525 55.323 -1.557 1.537 -1.180 H14 AWD 30 AWD H15 H15 H 0 1 N N N 4.660 19.187 53.111 4.360 2.210 0.742 H15 AWD 31 AWD H16 H16 H 0 1 N N N 3.532 15.316 51.737 4.239 -1.932 -0.285 H16 AWD 32 AWD H17 H17 H 0 1 N N N 1.182 15.783 52.331 1.833 -1.745 -0.769 H17 AWD 33 # 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 AWD F1 C10 SING N N 1 AWD C11 C10 DOUB Y N 2 AWD C11 C12 SING Y N 3 AWD C10 C9 SING Y N 4 AWD C12 C7 DOUB Y N 5 AWD C9 C8 DOUB Y N 6 AWD C7 C8 SING Y N 7 AWD C7 N3 SING N N 8 AWD N3 C6 SING N N 9 AWD C4 C5 SING N N 10 AWD C4 N2 SING N N 11 AWD C5 N1 SING N N 12 AWD C6 N2 SING N N 13 AWD C6 O1 DOUB N N 14 AWD N2 C3 SING N N 15 AWD C3 C2 SING N N 16 AWD N1 C1 SING N N 17 AWD N1 C2 SING N N 18 AWD N3 H2 SING N N 19 AWD C4 H3 SING N N 20 AWD C4 H4 SING N N 21 AWD C5 H5 SING N N 22 AWD C5 H6 SING N N 23 AWD C8 H7 SING N N 24 AWD C1 H8 SING N N 25 AWD C1 H9 SING N N 26 AWD C1 H10 SING N N 27 AWD C2 H11 SING N N 28 AWD C2 H12 SING N N 29 AWD C3 H13 SING N N 30 AWD C3 H14 SING N N 31 AWD C9 H15 SING N N 32 AWD C11 H16 SING N N 33 AWD C12 H17 SING N N 34 # 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 AWD InChI InChI 1.03 "InChI=1S/C12H16FN3O/c1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,17)" AWD InChIKey InChI 1.03 MDBPFVSVLGYVCQ-UHFFFAOYSA-N AWD SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)Nc2ccc(F)cc2" AWD SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)Nc2ccc(F)cc2" AWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)Nc2ccc(cc2)F" AWD SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)Nc2ccc(cc2)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 AWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-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 AWD "Create component" 2017-07-28 RCSB AWD "Initial release" 2018-08-08 RCSB #