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 #