data_PHN # _chem_comp.id PHN _chem_comp.name 1,10-PHENANTHROLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 N2" _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 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 180.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PHN _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 2LIG _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 PHN N1 N1 N 0 1 Y N N -2.050 49.911 45.401 -1.511 0.000 -1.424 N1 PHN 1 PHN C2 C2 C 0 1 Y N N -3.215 49.842 44.670 -1.513 -0.000 -2.738 C2 PHN 2 PHN C3 C3 C 0 1 Y N N -4.300 50.747 44.944 -0.329 -0.000 -3.466 C3 PHN 3 PHN C4 C4 C 0 1 Y N N -4.140 51.721 45.858 0.872 0.000 -2.813 C4 PHN 4 PHN C4A C4A C 0 1 Y N N -2.974 51.791 46.588 0.866 0.000 -1.408 C4A PHN 5 PHN C5 C5 C 0 1 Y N N -2.773 52.835 47.411 2.073 0.000 -0.674 C5 PHN 6 PHN C6 C6 C 0 1 Y N N -1.487 52.974 47.959 2.073 0.000 0.674 C6 PHN 7 PHN C6A C6A C 0 1 Y N N -0.522 52.139 47.776 0.866 0.000 1.408 C6A PHN 8 PHN C7 C7 C 0 1 Y N N 0.643 52.208 48.415 0.872 -0.000 2.813 C7 PHN 9 PHN C8 C8 C 0 1 Y N N 1.527 51.234 48.324 -0.329 -0.000 3.466 C8 PHN 10 PHN C9 C9 C 0 1 Y N N 1.366 50.120 47.502 -1.513 -0.000 2.738 C9 PHN 11 PHN N10 N10 N 0 1 Y N N 0.201 50.050 46.771 -1.511 0.000 1.424 N10 PHN 12 PHN C10 C10 C 0 1 Y N N -0.723 51.095 46.863 -0.374 0.000 0.734 C10 PHN 13 PHN C1A C1A C 0 1 Y N N -1.969 50.886 46.314 -0.374 0.000 -0.734 C1A PHN 14 PHN H2 H2 H 0 1 N N N -3.277 49.075 43.879 -2.456 -0.000 -3.264 H2 PHN 15 PHN H3 H3 H 0 1 N N N -5.279 50.692 44.440 -0.358 -0.004 -4.546 H3 PHN 16 PHN H4 H4 H 0 1 N N N -4.952 52.451 46.006 1.802 -0.000 -3.363 H4 PHN 17 PHN H5 H5 H 0 1 N N N -3.604 53.528 47.621 3.015 -0.000 -1.203 H5 PHN 18 PHN H6 H6 H 0 1 N N N -1.205 53.827 48.599 3.015 -0.000 1.203 H6 PHN 19 PHN H7 H7 H 0 1 N N N 0.880 53.090 49.032 1.802 -0.000 3.363 H7 PHN 20 PHN H8 H8 H 0 1 N N N 2.425 51.354 48.952 -0.358 -0.001 4.546 H8 PHN 21 PHN H9 H9 H 0 1 N N N 2.129 49.326 47.432 -2.456 -0.000 3.264 H9 PHN 22 # 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 PHN N1 C2 DOUB Y N 1 PHN N1 C1A SING Y N 2 PHN C2 C3 SING Y N 3 PHN C2 H2 SING N N 4 PHN C3 C4 DOUB Y N 5 PHN C3 H3 SING N N 6 PHN C4 C4A SING Y N 7 PHN C4 H4 SING N N 8 PHN C4A C5 DOUB Y N 9 PHN C4A C1A SING Y N 10 PHN C5 C6 SING Y N 11 PHN C5 H5 SING N N 12 PHN C6 C6A DOUB Y N 13 PHN C6 H6 SING N N 14 PHN C6A C7 SING Y N 15 PHN C6A C10 SING Y N 16 PHN C7 C8 DOUB Y N 17 PHN C7 H7 SING N N 18 PHN C8 C9 SING Y N 19 PHN C8 H8 SING N N 20 PHN C9 N10 DOUB Y N 21 PHN C9 H9 SING N N 22 PHN N10 C10 SING Y N 23 PHN C10 C1A DOUB Y N 24 # 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 PHN SMILES ACDLabs 10.04 "n1c3c(ccc1)ccc2cccnc23" PHN SMILES_CANONICAL CACTVS 3.341 "c1cnc2c(c1)ccc3cccnc23" PHN SMILES CACTVS 3.341 "c1cnc2c(c1)ccc3cccnc23" PHN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc3cccnc3c2nc1 PHN SMILES "OpenEye OEToolkits" 1.5.0 c1cc2ccc3cccnc3c2nc1 PHN InChI InChI 1.03 "InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H" PHN InChIKey InChI 1.03 DGEZNRSVGBDHLK-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 PHN "SYSTEMATIC NAME" ACDLabs 10.04 1,10-phenanthroline PHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,10-phenanthroline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PHN "Create component" 1999-07-08 RCSB PHN "Modify descriptor" 2011-06-04 RCSB #