data_PXX
# 
_chem_comp.id                                    PXX 
_chem_comp.name                                  N-1,10-phenanthrolin-5-ylacetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-05 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        237.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PXX 
_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        3FOO 
_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 
PXX CAA  CAA  C 0 1 N N N -18.113 11.683 -8.242  4.779  0.765  0.060  CAA  PXX 1  
PXX CAM  CAM  C 0 1 N N N -18.715 12.464 -9.394  3.280  0.904  0.119  CAM  PXX 2  
PXX OAB  OAB  O 0 1 N N N -19.788 12.084 -9.868  2.781  1.873  0.652  OAB  PXX 3  
PXX NAL  NAL  N 0 1 N N N -18.023 13.530 -9.852  2.492  -0.049 -0.419 NAL  PXX 4  
PXX CAN  CAN  C 0 1 Y N N -18.557 14.192 -10.898 1.105  0.032  -0.280 CAN  PXX 5  
PXX CAP  CAP  C 0 1 Y N N -18.152 13.885 -12.205 0.319  -1.190 -0.123 CAP  PXX 6  
PXX CAH  CAH  C 0 1 Y N N -17.162 12.933 -12.442 0.931  -2.452 -0.108 CAH  PXX 7  
PXX CAD  CAD  C 0 1 Y N N -16.799 12.680 -13.764 0.134  -3.555 0.043  CAD  PXX 8  
PXX CAF  CAF  C 0 1 Y N N -17.414 13.375 -14.809 -1.241 -3.401 0.176  CAF  PXX 9  
PXX NAK  NAK  N 0 1 Y N N -18.356 14.276 -14.566 -1.805 -2.215 0.160  NAK  PXX 10 
PXX CAR  CAR  C 0 1 Y N N -18.735 14.549 -13.298 -1.083 -1.107 0.017  CAR  PXX 11 
PXX CAQ  CAQ  C 0 1 Y N N -19.730 15.504 -13.079 -1.714 0.218  0.001  CAQ  PXX 12 
PXX NAJ  NAJ  N 0 1 Y N N -20.286 16.150 -14.125 -3.033 0.345  0.129  NAJ  PXX 13 
PXX CAE  CAE  C 0 1 Y N N -21.244 17.056 -13.943 -3.613 1.523  0.116  CAE  PXX 14 
PXX CAC  CAC  C 0 1 Y N N -21.695 17.392 -12.667 -2.876 2.693  -0.033 CAC  PXX 15 
PXX CAG  CAG  C 0 1 Y N N -21.141 16.755 -11.559 -1.517 2.629  -0.169 CAG  PXX 16 
PXX CAO  CAO  C 0 1 Y N N -20.148 15.793 -11.770 -0.903 1.363  -0.154 CAO  PXX 17 
PXX CAI  CAI  C 0 1 Y N N -19.568 15.138 -10.690 0.496  1.245  -0.287 CAI  PXX 18 
PXX HAA  HAA  H 0 1 N N N -17.967 10.636 -8.545  5.130  0.232  0.944  HAA  PXX 19 
PXX HAAA HAAA H 0 0 N N N -17.143 12.124 -7.968  5.057  0.206  -0.835 HAAA PXX 20 
PXX HAAB HAAB H 0 0 N N N -18.792 11.723 -7.378  5.235  1.754  0.027  HAAB PXX 21 
PXX HNAL HNAL H 0 0 N N N -17.159 13.814 -9.436  2.889  -0.790 -0.902 HNAL PXX 22 
PXX HAH  HAH  H 0 1 N N N -16.690 12.407 -11.625 2.001  -2.551 -0.214 HAH  PXX 23 
PXX HAD  HAD  H 0 1 N N N -16.039 11.944 -13.982 0.573  -4.542 0.058  HAD  PXX 24 
PXX HAF  HAF  H 0 1 N N N -17.118 13.175 -15.828 -1.860 -4.278 0.294  HAF  PXX 25 
PXX HAE  HAE  H 0 1 N N N -21.682 17.542 -14.803 -4.686 1.585  0.223  HAE  PXX 26 
PXX HAC  HAC  H 0 1 N N N -22.465 18.138 -12.539 -3.377 3.650  -0.041 HAC  PXX 27 
PXX HAG  HAG  H 0 1 N N N -21.471 16.998 -10.560 -0.930 3.528  -0.286 HAG  PXX 28 
PXX HAI  HAI  H 0 1 N N N -19.899 15.360 -9.686  1.095  2.136  -0.401 HAI  PXX 29 
# 
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 
PXX CAA CAM  SING N N 1  
PXX CAM OAB  DOUB N N 2  
PXX CAM NAL  SING N N 3  
PXX NAL CAN  SING N N 4  
PXX CAN CAP  DOUB Y N 5  
PXX CAN CAI  SING Y N 6  
PXX CAP CAH  SING Y N 7  
PXX CAP CAR  SING Y N 8  
PXX CAH CAD  DOUB Y N 9  
PXX CAD CAF  SING Y N 10 
PXX CAF NAK  DOUB Y N 11 
PXX NAK CAR  SING Y N 12 
PXX CAR CAQ  DOUB Y N 13 
PXX CAQ NAJ  SING Y N 14 
PXX CAQ CAO  SING Y N 15 
PXX NAJ CAE  DOUB Y N 16 
PXX CAE CAC  SING Y N 17 
PXX CAC CAG  DOUB Y N 18 
PXX CAG CAO  SING Y N 19 
PXX CAO CAI  DOUB Y N 20 
PXX CAA HAA  SING N N 21 
PXX CAA HAAA SING N N 22 
PXX CAA HAAB SING N N 23 
PXX NAL HNAL SING N N 24 
PXX CAH HAH  SING N N 25 
PXX CAD HAD  SING N N 26 
PXX CAF HAF  SING N N 27 
PXX CAE HAE  SING N N 28 
PXX CAC HAC  SING N N 29 
PXX CAG HAG  SING N N 30 
PXX CAI HAI  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 
PXX SMILES           ACDLabs              10.04 "O=C(Nc2cc1cccnc1c3ncccc23)C"                                                                   
PXX SMILES_CANONICAL CACTVS               3.341 "CC(=O)Nc1cc2cccnc2c3ncccc13"                                                                   
PXX SMILES           CACTVS               3.341 "CC(=O)Nc1cc2cccnc2c3ncccc13"                                                                   
PXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1cc2cccnc2c3c1cccn3"                                                                   
PXX SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1cc2cccnc2c3c1cccn3"                                                                   
PXX InChI            InChI                1.03  "InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)" 
PXX InChIKey         InChI                1.03  AAJXINSCZMZERD-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 
PXX "SYSTEMATIC NAME" ACDLabs              10.04 N-1,10-phenanthrolin-5-ylacetamide      
PXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(1,10-phenanthrolin-5-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PXX "Create component"     2009-01-05 RCSB 
PXX "Modify aromatic_flag" 2011-06-04 RCSB 
PXX "Modify descriptor"    2011-06-04 RCSB 
# 
