data_4FP # _chem_comp.id 4FP _chem_comp.name "4-(4-FLUOROBENZYL)PIPERIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 F N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 193.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4FP F1 F1 F 0 1 N N N 74.540 48.320 8.620 1.712 -4.349 6.828 F1 4FP 1 4FP C2 C2 C 0 1 Y N N 73.258 48.738 8.675 1.475 -3.738 5.660 C2 4FP 2 4FP C3 C3 C 0 1 Y N N 72.708 49.422 7.602 2.491 -3.017 5.033 C3 4FP 3 4FP C4 C4 C 0 1 Y N N 71.403 49.862 7.660 2.245 -2.380 3.816 C4 4FP 4 4FP C5 C5 C 0 1 Y N N 70.627 49.619 8.788 0.985 -2.471 3.239 C5 4FP 5 4FP C6 C6 C 0 1 N N N 69.203 50.104 8.848 0.720 -1.784 1.927 C6 4FP 6 4FP C7 C7 C 0 1 N N N 68.205 49.110 8.301 0.218 -0.357 2.129 C7 4FP 7 4FP C8 C8 C 0 1 N N N 66.840 49.776 8.126 0.449 0.492 0.873 C8 4FP 8 4FP C9 C9 C 0 1 N N N 65.842 48.833 7.477 -0.152 1.888 1.032 C9 4FP 9 4FP N10 N10 N 0 1 N N N 66.368 48.339 6.176 -1.578 1.834 1.360 N10 4FP 10 4FP C11 C11 C 0 1 N N N 67.642 47.589 6.371 -1.802 1.086 2.599 C11 4FP 11 4FP C12 C12 C 0 1 N N N 68.683 48.513 6.976 -1.269 -0.344 2.504 C12 4FP 12 4FP C13 C13 C 0 1 Y N N 71.181 48.925 9.859 -0.032 -3.186 3.855 C13 4FP 13 4FP C14 C14 C 0 1 Y N N 72.489 48.486 9.804 0.214 -3.823 5.071 C14 4FP 14 4FP H3 H3 H 0 1 N N N 73.302 49.610 6.720 3.473 -2.951 5.491 H3 4FP 15 4FP H4 H4 H 0 1 N N N 70.980 50.399 6.824 3.042 -1.820 3.334 H4 4FP 16 4FP H61 1H6 H 0 1 N N N 69.130 51.026 8.253 1.633 -1.768 1.323 H61 4FP 17 4FP H62 2H6 H 0 1 N N N 68.957 50.263 9.908 -0.018 -2.353 1.351 H62 4FP 18 4FP H7 H7 H 0 1 N N N 68.111 48.287 9.025 0.790 0.083 2.957 H7 4FP 19 4FP H81 1H8 H 0 1 N N N 66.957 50.663 7.487 -0.001 -0.002 0.002 H81 4FP 20 4FP H82 2H8 H 0 1 N N N 66.459 50.054 9.120 1.523 0.576 0.671 H82 4FP 21 4FP H91 1H9 H 0 1 N N N 64.897 49.369 7.305 0.390 2.448 1.805 H91 4FP 22 4FP H92 2H9 H 0 1 N N N 65.674 47.975 8.144 -0.027 2.440 0.094 H92 4FP 23 4FP HN10 HN10 H 0 0 N N N 66.538 49.120 5.575 -1.934 2.783 1.471 HN10 4FP 24 4FP H111 1H11 H 0 0 N N N 67.468 46.739 7.047 -2.879 1.053 2.800 H111 4FP 25 4FP H112 2H11 H 0 0 N N N 68.001 47.216 5.400 -1.336 1.608 3.443 H112 4FP 26 4FP H121 1H12 H 0 0 N N N 69.603 47.938 7.158 -1.417 -0.854 3.463 H121 4FP 27 4FP H122 2H12 H 0 0 N N N 68.863 49.338 6.271 -1.847 -0.900 1.754 H122 4FP 28 4FP H13 H13 H 0 1 N N N 70.585 48.729 10.738 -1.018 -3.258 3.403 H13 4FP 29 4FP H14 H14 H 0 1 N N N 72.914 47.947 10.638 -0.576 -4.385 5.560 H14 4FP 30 # 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 4FP F1 C2 SING N N 1 4FP C2 C3 SING Y N 2 4FP C2 C14 DOUB Y N 3 4FP C3 C4 DOUB Y N 4 4FP C3 H3 SING N N 5 4FP C4 C5 SING Y N 6 4FP C4 H4 SING N N 7 4FP C5 C6 SING N N 8 4FP C5 C13 DOUB Y N 9 4FP C6 C7 SING N N 10 4FP C6 H61 SING N N 11 4FP C6 H62 SING N N 12 4FP C7 C12 SING N N 13 4FP C7 C8 SING N N 14 4FP C7 H7 SING N N 15 4FP C8 C9 SING N N 16 4FP C8 H81 SING N N 17 4FP C8 H82 SING N N 18 4FP C9 N10 SING N N 19 4FP C9 H91 SING N N 20 4FP C9 H92 SING N N 21 4FP N10 C11 SING N N 22 4FP N10 HN10 SING N N 23 4FP C11 C12 SING N N 24 4FP C11 H111 SING N N 25 4FP C11 H112 SING N N 26 4FP C12 H121 SING N N 27 4FP C12 H122 SING N N 28 4FP C13 C14 SING Y N 29 4FP C13 H13 SING N N 30 4FP C14 H14 SING N N 31 # 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 4FP SMILES ACDLabs 10.04 "Fc1ccc(cc1)CC2CCNCC2" 4FP SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(CC2CCNCC2)cc1" 4FP SMILES CACTVS 3.341 "Fc1ccc(CC2CCNCC2)cc1" 4FP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2CCNCC2)F" 4FP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC2CCNCC2)F" 4FP InChI InChI 1.03 "InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2" 4FP InChIKey InChI 1.03 JLAKCHGEEBPDQI-UHFFFAOYSA-N # 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 4FP "SYSTEMATIC NAME" ACDLabs 10.04 "4-(4-fluorobenzyl)piperidine" 4FP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(4-fluorophenyl)methyl]piperidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FP "Create component" 2007-01-12 PDBJ 4FP "Modify descriptor" 2011-06-04 RCSB #