data_AP
# 
_chem_comp.id                                    AP 
_chem_comp.name                                  N-1-AMINOPYRENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        217.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AP 
_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        1AXU 
_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 
AP N1  N1  N 0 1 N N N -5.515  3.082 -15.899 1.404  -0.000 3.598  N1  AP 1  
AP C1  C1  C 0 1 Y N N -5.141  4.264 -15.076 0.433  -0.000 2.653  C1  AP 2  
AP C2  C2  C 0 1 Y N N -3.785  4.756 -15.054 -0.972 -0.000 3.078  C2  AP 3  
AP C3  C3  C 0 1 Y N N -3.440  5.942 -14.186 -1.974 -0.000 2.225  C3  AP 4  
AP C3A C3A C 0 1 Y N N -4.502  6.568 -13.393 -1.692 -0.000 0.779  C3A AP 5  
AP C4  C4  C 0 1 Y N N -4.238  7.720 -12.552 -2.641 0.000  -0.127 C4  AP 6  
AP C5  C5  C 0 1 Y N N -5.319  8.321 -11.739 -2.291 0.000  -1.563 C5  AP 7  
AP C5A C5A C 0 1 Y N N -6.661  7.772 -11.799 -1.032 -0.000 -1.932 C5A AP 8  
AP C6  C6  C 0 1 Y N N -7.768  8.318 -11.020 -0.619 -0.000 -3.346 C6  AP 9  
AP C7  C7  C 0 1 Y N N -9.069  7.760 -11.102 0.662  0.000  -3.643 C7  AP 10 
AP C8  C8  C 0 1 Y N N -9.314  6.655 -11.947 1.716  0.000  -2.620 C8  AP 11 
AP C8A C8A C 0 1 Y N N -8.253  6.082 -12.713 1.440  0.000  -1.337 C8A AP 12 
AP C9  C9  C 0 1 Y N N -8.535  4.967 -13.551 2.500  -0.000 -0.315 C9  AP 13 
AP C10 C10 C 0 1 Y N N -7.513  4.363 -14.302 2.188  -0.001 0.966  C10 AP 14 
AP C1A C1A C 0 1 Y N N -6.167  4.896 -14.288 0.777  0.004  1.387  C1A AP 15 
AP C11 C11 C 0 1 Y N N -5.856  6.038 -13.450 -0.278 0.000  0.358  C11 AP 16 
AP C12 C12 C 0 1 Y N N -6.920  6.640 -12.660 0.029  0.000  -0.909 C12 AP 17 
AP HN1 1HN H 0 1 N N N -6.390  3.109 -16.383 2.337  -0.004 3.334  HN1 AP 18 
AP HN2 2HN H 0 1 N N N -4.902  2.309 -15.639 1.166  -0.000 4.538  HN2 AP 19 
AP H2  H2  H 0 1 N N N -3.174  4.230 -15.646 -1.193 -0.000 4.135  H2  AP 20 
AP H3  H3  H 0 1 N N N -2.535  6.361 -14.108 -2.994 -0.001 2.581  H3  AP 21 
AP H4  H4  H 0 1 N N N -3.301  8.068 -12.534 -3.677 -0.000 0.176  H4  AP 22 
AP H5  H5  H 0 1 N N N -5.167  9.117 -11.154 -3.072 -0.000 -2.309 H5  AP 23 
AP H6  H6  H 0 1 N N N -7.679  9.103 -10.408 -1.360 -0.000 -4.131 H6  AP 24 
AP H7  H7  H 0 1 N N N -9.811  8.155 -10.561 0.952  0.000  -4.684 H7  AP 25 
AP H8  H8  H 0 1 N N N -10.230 6.255 -11.957 2.750  -0.000 -2.933 H8  AP 26 
AP H9  H9  H 0 1 N N N -9.452  4.576 -13.625 3.537  -0.000 -0.616 H9  AP 27 
AP H10 H10 H 0 1 N N N -7.791  3.587 -14.868 2.971  -0.002 1.710  H10 AP 28 
# 
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 
AP N1  C1  SING N N 1  
AP N1  HN1 SING N N 2  
AP N1  HN2 SING N N 3  
AP C1  C2  DOUB Y N 4  
AP C1  C1A SING Y N 5  
AP C2  C3  SING Y N 6  
AP C2  H2  SING N N 7  
AP C3  C3A DOUB Y N 8  
AP C3  H3  SING N N 9  
AP C3A C4  SING Y N 10 
AP C3A C11 SING Y N 11 
AP C4  C5  DOUB Y N 12 
AP C4  H4  SING N N 13 
AP C5  C5A SING Y N 14 
AP C5  H5  SING N N 15 
AP C5A C6  DOUB Y N 16 
AP C5A C12 SING Y N 17 
AP C6  C7  SING Y N 18 
AP C6  H6  SING N N 19 
AP C7  C8  DOUB Y N 20 
AP C7  H7  SING N N 21 
AP C8  C8A SING Y N 22 
AP C8  H8  SING N N 23 
AP C8A C9  DOUB Y N 24 
AP C8A C12 SING Y N 25 
AP C9  C10 SING Y N 26 
AP C9  H9  SING N N 27 
AP C10 C1A DOUB Y N 28 
AP C10 H10 SING N N 29 
AP C1A C11 SING Y N 30 
AP C11 C12 DOUB Y 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 
AP SMILES           ACDLabs              10.04 c4cc2ccc1ccc(N)c3c1c2c(cc3)c4                                                     
AP InChI            InChI                1.02b InChI=1/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2 
AP InChIKey         InChI                1.02b YZVWKHVRBDQPMQ-UHFFFAOYAB                                                         
AP SMILES_CANONICAL CACTVS               3.341 Nc1ccc2ccc3cccc4ccc1c2c34                                                         
AP SMILES           CACTVS               3.341 Nc1ccc2ccc3cccc4ccc1c2c34                                                         
AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc3ccc(c4c3c2c(c1)cc4)N                                                     
AP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2ccc3ccc(c4c3c2c(c1)cc4)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 
AP "SYSTEMATIC NAME" ACDLabs              10.04 pyren-1-amine 
AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyren-1-amine 
# 
