data_9AP
# 
_chem_comp.id                                    9AP 
_chem_comp.name                                  9-AMINOPHENANTHRENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        193.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9AP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EGY 
_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 
9AP C1   C1   C 0 1 Y N N -12.181 7.140  13.969 -1.037 -0.000 -3.287 C1   9AP 1  
9AP C2   C2   C 0 1 Y N N -12.448 8.141  14.919 0.227  -0.000 -2.772 C2   9AP 2  
9AP C3   C3   C 0 1 Y N N -13.981 5.852  14.897 -2.000 -0.000 -1.094 C3   9AP 3  
9AP C4   C4   C 0 1 Y N N -13.471 8.024  15.873 0.410  0.005  -1.385 C4   9AP 4  
9AP C5   C5   C 0 1 Y N N -12.957 5.983  13.957 -2.147 -0.000 -2.452 C5   9AP 5  
9AP C6   C6   C 0 1 Y N N -14.265 6.851  15.858 -0.719 -0.000 -0.537 C6   9AP 6  
9AP C7   C7   C 0 1 Y N N -13.733 9.041  16.820 1.749  -0.000 -0.796 C7   9AP 7  
9AP C8   C8   C 0 1 Y N N -14.769 8.848  17.729 1.910  -0.000 0.550  C8   9AP 8  
9AP N1   N1   N 0 1 N N N -13.054 10.214 16.942 2.868  -0.000 -1.626 N1   9AP 9  
9AP C9   C9   C 0 1 Y N N -15.546 7.696  17.721 0.802  -0.000 1.425  C9   9AP 10 
9AP C10  C10  C 0 1 Y N N -16.559 7.593  18.667 0.993  -0.000 2.817  C10  9AP 11 
9AP C11  C11  C 0 1 Y N N -15.296 6.679  16.786 -0.514 -0.000 0.913  C11  9AP 12 
9AP C12  C12  C 0 1 Y N N -17.367 6.457  18.717 -0.085 0.000  3.650  C12  9AP 13 
9AP C13  C13  C 0 1 Y N N -17.143 5.428  17.800 -1.379 0.000  3.142  C13  9AP 14 
9AP C14  C14  C 0 1 Y N N -16.124 5.551  16.856 -1.599 0.000  1.794  C14  9AP 15 
9AP H1   H1   H 0 1 N N N -11.365 7.261  13.236 -1.175 -0.000 -4.358 H1   9AP 16 
9AP H2   H2   H 0 1 N N N -11.830 9.054  14.915 1.082  -0.000 -3.432 H2   9AP 17 
9AP H3   H3   H 0 1 N N N -14.585 4.929  14.879 -2.870 -0.001 -0.454 H3   9AP 18 
9AP H5   H5   H 0 1 N N N -12.764 5.186  13.218 -3.138 -0.001 -2.881 H5   9AP 19 
9AP H8   H8   H 0 1 N N N -14.980 9.630  18.477 2.908  -0.001 0.962  H8   9AP 20 
9AP HN11 1HN1 H 0 0 N N N -13.243 10.947 17.625 3.758  0.000  -1.240 HN11 9AP 21 
9AP HN12 2HN1 H 0 0 N N N -13.082 10.660 16.025 2.757  -0.004 -2.590 HN12 9AP 22 
9AP H10  H10  H 0 1 N N N -16.722 8.417  19.381 1.992  -0.000 3.225  H10  9AP 23 
9AP H12  H12  H 0 1 N N N -18.169 6.373  19.469 0.066  0.000  4.719  H12  9AP 24 
9AP H13  H13  H 0 1 N N N -17.769 4.520  17.821 -2.219 0.000  3.820  H13  9AP 25 
9AP H14  H14  H 0 1 N N N -15.967 4.727  16.139 -2.608 -0.000 1.410  H14  9AP 26 
# 
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 
9AP C1  C2   DOUB Y N 1  
9AP C1  C5   SING Y N 2  
9AP C1  H1   SING N N 3  
9AP C2  C4   SING Y N 4  
9AP C2  H2   SING N N 5  
9AP C3  C5   DOUB Y N 6  
9AP C3  C6   SING Y N 7  
9AP C3  H3   SING N N 8  
9AP C4  C6   DOUB Y N 9  
9AP C4  C7   SING Y N 10 
9AP C5  H5   SING N N 11 
9AP C6  C11  SING Y N 12 
9AP C7  C8   DOUB Y N 13 
9AP C7  N1   SING N N 14 
9AP C8  C9   SING Y N 15 
9AP C8  H8   SING N N 16 
9AP N1  HN11 SING N N 17 
9AP N1  HN12 SING N N 18 
9AP C9  C10  SING Y N 19 
9AP C9  C11  DOUB Y N 20 
9AP C10 C12  DOUB Y N 21 
9AP C10 H10  SING N N 22 
9AP C11 C14  SING Y N 23 
9AP C12 C13  SING Y N 24 
9AP C12 H12  SING N N 25 
9AP C13 C14  DOUB Y N 26 
9AP C13 H13  SING N N 27 
9AP C14 H14  SING N N 28 
# 
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 
9AP SMILES           ACDLabs              10.04 c23c1ccccc1cc(N)c2cccc3                                                  
9AP InChI            InChI                1.02b InChI=1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2 
9AP InChIKey         InChI                1.02b KIHQWOBUUIPWAN-UHFFFAOYAT                                                
9AP SMILES_CANONICAL CACTVS               3.341 Nc1cc2ccccc2c3ccccc13                                                    
9AP SMILES           CACTVS               3.341 Nc1cc2ccccc2c3ccccc13                                                    
9AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2cccc3)N                                                
9AP SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2cccc3)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 
9AP "SYSTEMATIC NAME" ACDLabs              10.04 phenanthren-9-amine 
9AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 phenanthren-9-amine 
# 
