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                    2008-10-14 
_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 N N 12 
PF7 C9  C8   DOUB N N 13 
PF7 C10 C3   DOUB N N 14 
PF7 C3  C4   SING N N 15 
PF7 C3  C2   SING N N 16 
PF7 C4  C5   DOUB N N 17 
PF7 C5  C6   SING N N 18 
PF7 C6  C1   DOUB N N 19 
PF7 C1  C2   SING N N 20 
PF7 C2  N7   DOUB N N 21 
PF7 N7  C8   SING N N 22 
PF7 OXT HOT  SING Y N 23 
PF7 C16 H161 SING Y N 24 
PF7 C16 H162 SING Y N 25 
PF7 C14 H141 SING N N 26 
PF7 C14 H142 SING Y N 27 
PF7 C17 H171 SING Y N 28 
PF7 C17 H172 SING Y N 29 
PF7 C12 H12  SING N N 30 
PF7 C13 H131 SING Y N 31 
PF7 C13 H132 SING N N 32 
PF7 C11 H111 SING Y N 33 
PF7 C11 H112 SING N N 34 
PF7 C10 H10  SING Y N 35 
PF7 C8  H8   SING N N 36 
PF7 C4  H4   SING Y N 37 
PF7 C5  H5   SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h19H 
PF7 InChIKey         InChI                1.02b QUAGUFNCKDDJFZ-LILDFLRNCD                                                                                          
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                                                                                
# 
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" 
# 
