data_L89 # _chem_comp.id L89 _chem_comp.name pyridine-3,4-diamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-07-07 _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 109.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L89 _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 5NOW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 L89 N2 N1 N 0 1 N N N -6.874 19.317 -8.796 1.709 1.418 -0.001 N2 L89 1 L89 C4 C1 C 0 1 Y N N -5.669 19.747 -8.350 0.511 0.693 -0.002 C4 L89 2 L89 C C2 C 0 1 Y N N -5.357 21.095 -8.370 0.527 -0.707 -0.000 C L89 3 L89 N N2 N 0 1 N N N -6.247 22.005 -8.834 1.732 -1.410 0.002 N L89 4 L89 C3 C3 C 0 1 Y N N -4.734 18.838 -7.868 -0.708 1.349 0.002 C3 L89 5 L89 N1 N3 N 0 1 Y N N -3.538 19.234 -7.422 -1.840 0.670 0.002 N1 L89 6 L89 C2 C4 C 0 1 Y N N -3.223 20.533 -7.435 -1.863 -0.649 -0.002 C2 L89 7 L89 C1 C5 C 0 1 Y N N -4.110 21.495 -7.904 -0.692 -1.380 -0.001 C1 L89 8 L89 H1 H1 H 0 1 N N N -6.927 18.322 -8.709 1.689 2.387 0.002 H1 L89 9 L89 H2 H2 H 0 1 N N N -7.600 19.738 -8.253 2.559 0.950 0.000 H2 L89 10 L89 H3 H3 H 0 1 N N N -5.851 22.921 -8.772 2.574 -0.928 0.002 H3 L89 11 L89 H4 H4 H 0 1 N N N -6.466 21.800 -9.788 1.728 -2.380 0.003 H4 L89 12 L89 H5 H5 H 0 1 N N N -4.980 17.787 -7.854 -0.733 2.429 0.005 H5 L89 13 L89 H6 H6 H 0 1 N N N -2.254 20.843 -7.072 -2.812 -1.164 -0.002 H6 L89 14 L89 H7 H7 H 0 1 N N N -3.834 22.539 -7.906 -0.721 -2.459 0.000 H7 L89 15 # 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 L89 N C SING N N 1 L89 N2 C4 SING N N 2 L89 C C4 DOUB Y N 3 L89 C C1 SING Y N 4 L89 C4 C3 SING Y N 5 L89 C1 C2 DOUB Y N 6 L89 C3 N1 DOUB Y N 7 L89 C2 N1 SING Y N 8 L89 N2 H1 SING N N 9 L89 N2 H2 SING N N 10 L89 N H3 SING N N 11 L89 N H4 SING N N 12 L89 C3 H5 SING N N 13 L89 C2 H6 SING N N 14 L89 C1 H7 SING N N 15 # 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 L89 InChI InChI 1.03 "InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)" L89 InChIKey InChI 1.03 OYTKINVCDFNREN-UHFFFAOYSA-N L89 SMILES_CANONICAL CACTVS 3.385 Nc1ccncc1N L89 SMILES CACTVS 3.385 Nc1ccncc1N L89 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cncc(c1N)N" L89 SMILES "OpenEye OEToolkits" 2.0.6 "c1cncc(c1N)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 L89 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 pyridine-3,4-diamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L89 "Create component" 2017-04-13 EBI L89 "Initial release" 2017-07-12 RCSB #