data_PF7 # _chem_comp.id PF7 _chem_comp.name "4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C16 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-22 _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 270.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PF7 _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 2VYA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PF7 O19 O19 O 0 1 N N N 50.965 -15.112 -34.670 50.965 -15.112 -34.670 O19 PF7 1 PF7 C18 C18 C 0 1 N N N 50.440 -15.134 -35.798 50.440 -15.134 -35.798 C18 PF7 2 PF7 N15 N15 N 0 1 N N N 49.125 -14.950 -35.947 49.125 -14.950 -35.947 N15 PF7 3 PF7 C16 C16 C 0 1 N N N 48.204 -14.719 -34.823 48.204 -14.719 -34.823 C16 PF7 4 PF7 C17 C17 C 0 1 N N N 47.184 -15.867 -34.913 47.184 -15.867 -34.913 C17 PF7 5 PF7 C12 C12 C 0 1 N N N 46.472 -15.913 -36.268 46.472 -15.913 -36.268 C12 PF7 6 PF7 C13 C13 C 0 1 N N N 47.522 -16.092 -37.353 47.522 -16.092 -37.353 C13 PF7 7 PF7 C14 C14 C 0 1 N N N 48.541 -14.956 -37.295 48.541 -14.956 -37.295 C14 PF7 8 PF7 C11 C11 C 0 1 N N N 45.483 -17.079 -36.322 45.483 -17.079 -36.322 C11 PF7 9 PF7 C9 C9 C 0 1 Y N N 44.130 -16.654 -35.803 44.130 -16.654 -35.803 C9 PF7 10 PF7 C10 C10 C 0 1 Y N N 43.780 -16.841 -34.467 43.780 -16.841 -34.467 C10 PF7 11 PF7 C3 C3 C 0 1 Y N N 42.518 -16.434 -34.021 42.518 -16.434 -34.021 C3 PF7 12 PF7 C4 C4 C 0 1 Y N N 42.161 -16.606 -32.685 42.161 -16.606 -32.685 C4 PF7 13 PF7 C5 C5 C 0 1 Y N N 40.906 -16.196 -32.242 40.906 -16.196 -32.242 C5 PF7 14 PF7 C6 C6 C 0 1 Y N N 39.991 -15.604 -33.131 39.991 -15.604 -33.131 C6 PF7 15 PF7 C1 C1 C 0 1 Y N N 40.337 -15.431 -34.469 40.337 -15.431 -34.469 C1 PF7 16 PF7 C2 C2 C 0 1 Y N N 41.599 -15.851 -34.912 41.599 -15.851 -34.912 C2 PF7 17 PF7 N7 N7 N 0 1 Y N N 41.950 -15.681 -36.249 41.950 -15.681 -36.249 N7 PF7 18 PF7 C8 C8 C 0 1 Y N N 43.222 -16.075 -36.683 43.222 -16.075 -36.683 C8 PF7 19 PF7 OXT OXT O 0 1 N Y N 51.417 -15.311 -36.690 51.417 -15.311 -36.690 OXT PF7 20 PF7 HOT HOT H 0 1 N N N 52.251 -15.374 -36.239 52.251 -15.374 -36.239 HOT PF7 21 PF7 H161 1H16 H 0 0 N N N 48.739 -14.739 -33.862 48.739 -14.739 -33.862 H161 PF7 22 PF7 H162 2H16 H 0 0 N N N 47.723 -13.731 -34.878 47.722 -13.731 -34.878 H162 PF7 23 PF7 H141 1H14 H 0 0 N N N 48.047 -13.994 -37.497 48.047 -13.994 -37.497 H141 PF7 24 PF7 H142 2H14 H 0 0 N N N 49.324 -15.102 -38.053 49.324 -15.102 -38.053 H142 PF7 25 PF7 H171 1H17 H 0 0 N N N 47.716 -16.818 -34.766 47.716 -16.819 -34.766 H171 PF7 26 PF7 H172 2H17 H 0 0 N N N 46.421 -15.701 -34.138 46.421 -15.701 -34.138 H172 PF7 27 PF7 H12 H12 H 0 1 N N N 45.912 -14.978 -36.418 45.912 -14.978 -36.417 H12 PF7 28 PF7 H131 1H13 H 0 0 N N N 48.040 -17.051 -37.201 48.040 -17.051 -37.201 H131 PF7 29 PF7 H132 2H13 H 0 0 N N N 47.028 -16.081 -38.336 47.028 -16.081 -38.336 H132 PF7 30 PF7 H111 1H11 H 0 0 N N N 45.379 -17.414 -37.364 45.379 -17.414 -37.364 H111 PF7 31 PF7 H112 2H11 H 0 0 N N N 45.864 -17.897 -35.692 45.864 -17.897 -35.692 H112 PF7 32 PF7 H10 H10 H 0 1 N N N 44.478 -17.297 -33.781 44.478 -17.297 -33.781 H10 PF7 33 PF7 H8 H8 H 0 1 N N N 43.502 -15.927 -37.716 43.502 -15.927 -37.716 H8 PF7 34 PF7 H4 H4 H 0 1 N N N 42.857 -17.057 -31.993 42.857 -17.057 -31.993 H4 PF7 35 PF7 H5 H5 H 0 1 N N N 40.633 -16.334 -31.206 40.633 -16.334 -31.206 H5 PF7 36 PF7 H6 H6 H 0 1 N N N 39.022 -15.284 -32.777 39.022 -15.284 -32.777 H6 PF7 37 PF7 H1 H1 H 0 1 N N N 39.640 -14.978 -35.158 39.640 -14.978 -35.158 H1 PF7 38 # 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 PF7 O19 C18 DOUB N N 1 PF7 C18 N15 SING N N 2 PF7 C18 OXT SING N N 3 PF7 N15 C16 SING N N 4 PF7 N15 C14 SING N N 5 PF7 C16 C17 SING N N 6 PF7 C17 C12 SING N N 7 PF7 C12 C13 SING N N 8 PF7 C12 C11 SING N N 9 PF7 C13 C14 SING N N 10 PF7 C11 C9 SING N N 11 PF7 C9 C10 SING Y N 12 PF7 C9 C8 DOUB Y N 13 PF7 C10 C3 DOUB Y N 14 PF7 C3 C4 SING Y N 15 PF7 C3 C2 SING Y N 16 PF7 C4 C5 DOUB Y N 17 PF7 C5 C6 SING Y N 18 PF7 C6 C1 DOUB Y N 19 PF7 C1 C2 SING Y N 20 PF7 C2 N7 DOUB Y N 21 PF7 N7 C8 SING Y N 22 PF7 OXT HOT SING N N 23 PF7 C16 H161 SING N N 24 PF7 C16 H162 SING N N 25 PF7 C14 H141 SING N N 26 PF7 C14 H142 SING N N 27 PF7 C17 H171 SING N N 28 PF7 C17 H172 SING N N 29 PF7 C12 H12 SING N N 30 PF7 C13 H131 SING N N 31 PF7 C13 H132 SING N N 32 PF7 C11 H111 SING N N 33 PF7 C11 H112 SING N N 34 PF7 C10 H10 SING N N 35 PF7 C8 H8 SING N N 36 PF7 C4 H4 SING N N 37 PF7 C5 H5 SING N N 38 PF7 C6 H6 SING N N 39 PF7 C1 H1 SING N N 40 # 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 PF7 SMILES ACDLabs 10.04 "O=C(O)N3CCC(Cc1cc2ccccc2nc1)CC3" PF7 SMILES_CANONICAL CACTVS 3.341 "OC(=O)N1CCC(CC1)Cc2cnc3ccccc3c2" PF7 SMILES CACTVS 3.341 "OC(=O)N1CCC(CC1)Cc2cnc3ccccc3c2" PF7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)O" PF7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)O" PF7 InChI InChI 1.03 "InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)" PF7 InChIKey InChI 1.03 QUAGUFNCKDDJFZ-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 PF7 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid" PF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PF7 "Create component" 2008-07-22 EBI PF7 "Modify aromatic_flag" 2011-06-04 RCSB PF7 "Modify descriptor" 2011-06-04 RCSB #