data_1OS # _chem_comp.id 1OS _chem_comp.name "[(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N3 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-15 _chem_comp.pdbx_modified_date 2013-06-07 _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 229.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1OS _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 4K5P _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 1OS O1 O1 O 0 1 N N N 12.588 12.718 10.151 2.249 0.425 -1.602 O1 1OS 1 1OS P P P 0 1 N N N 13.033 11.814 11.410 2.618 -0.299 -0.364 P 1OS 2 1OS O2 O2 O 0 1 N N N 12.224 10.485 10.718 2.333 -1.871 -0.557 O2 1OS 3 1OS O3 O3 O 0 1 N N N 14.628 12.030 11.371 4.182 -0.070 -0.056 O3 1OS 4 1OS C6 C6 C 0 1 N N R 12.102 12.808 12.539 1.625 0.333 1.028 C6 1OS 5 1OS N3 N3 N 0 1 N N N 10.718 12.340 12.313 1.974 1.738 1.280 N3 1OS 6 1OS C5 C5 C 0 1 Y N N 12.418 12.565 13.958 0.161 0.232 0.687 C5 1OS 7 1OS C7 C7 C 0 1 Y N N 13.193 13.402 14.739 -0.448 1.239 -0.040 C7 1OS 8 1OS C8 C8 C 0 1 Y N N 13.307 13.036 16.092 -1.789 1.152 -0.355 C8 1OS 9 1OS C2 C2 C 0 1 Y N N 12.654 11.904 16.639 -2.530 0.046 0.060 C2 1OS 10 1OS C1 C1 C 0 1 N N N 12.764 11.414 18.086 -3.968 -0.054 -0.275 C1 1OS 11 1OS N1 N1 N 0 1 N N N 11.763 11.256 18.860 -4.698 -1.148 0.137 N1 1OS 12 1OS N2 N2 N 0 1 N N N 13.969 11.050 18.549 -4.545 0.892 -0.960 N2 1OS 13 1OS C3 C3 C 0 1 Y N N 11.877 11.116 15.832 -1.910 -0.966 0.793 C3 1OS 14 1OS C4 C4 C 0 1 Y N N 11.766 11.453 14.493 -0.567 -0.870 1.098 C4 1OS 15 1OS H1 H1 H 0 1 N N N 11.831 10.747 9.894 2.553 -2.408 0.217 H1 1OS 16 1OS H2 H2 H 0 1 N N N 14.853 12.605 10.649 4.771 -0.383 -0.756 H2 1OS 17 1OS H3 H3 H 0 1 N N N 12.233 13.864 12.259 1.833 -0.258 1.920 H3 1OS 18 1OS H4 H4 H 0 1 N N N 10.094 12.843 12.910 2.935 1.825 1.573 H4 1OS 19 1OS H5 H5 H 0 1 N N N 10.465 12.497 11.358 1.791 2.307 0.468 H5 1OS 20 1OS H7 H7 H 0 1 N N N 13.679 14.279 14.337 0.126 2.095 -0.361 H7 1OS 21 1OS H8 H8 H 0 1 N N N 13.919 13.644 16.742 -2.264 1.939 -0.922 H8 1OS 22 1OS H9 H9 H 0 1 N N N 11.894 10.873 19.775 -4.269 -1.853 0.646 H9 1OS 23 1OS H10 H10 H 0 1 N N N 10.847 11.515 18.552 -5.640 -1.213 -0.083 H10 1OS 24 1OS H11 H11 H 0 1 N N N 13.919 10.688 19.480 -5.487 0.827 -1.180 H11 1OS 25 1OS H12 H12 H 0 1 N N N 11.364 10.253 16.230 -2.478 -1.825 1.118 H12 1OS 26 1OS H13 H13 H 0 1 N N N 11.158 10.838 13.845 -0.085 -1.655 1.661 H13 1OS 27 # 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 1OS O1 P DOUB N N 1 1OS O2 P SING N N 2 1OS O3 P SING N N 3 1OS P C6 SING N N 4 1OS N3 C6 SING N N 5 1OS C6 C5 SING N N 6 1OS C5 C4 DOUB Y N 7 1OS C5 C7 SING Y N 8 1OS C4 C3 SING Y N 9 1OS C7 C8 DOUB Y N 10 1OS C3 C2 DOUB Y N 11 1OS C8 C2 SING Y N 12 1OS C2 C1 SING N N 13 1OS C1 N2 DOUB N N 14 1OS C1 N1 SING N N 15 1OS O2 H1 SING N N 16 1OS O3 H2 SING N N 17 1OS C6 H3 SING N N 18 1OS N3 H4 SING N N 19 1OS N3 H5 SING N N 20 1OS C7 H7 SING N N 21 1OS C8 H8 SING N N 22 1OS N1 H9 SING N N 23 1OS N1 H10 SING N N 24 1OS N2 H11 SING N N 25 1OS C3 H12 SING N N 26 1OS C4 H13 SING N N 27 # 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 1OS SMILES ACDLabs 12.01 "O=P(O)(O)C(N)c1ccc(cc1)C(=[N@H])N" 1OS InChI InChI 1.03 "InChI=1S/C8H12N3O3P/c9-7(10)5-1-3-6(4-2-5)8(11)15(12,13)14/h1-4,8H,11H2,(H3,9,10)(H2,12,13,14)/t8-/m1/s1" 1OS InChIKey InChI 1.03 FMFJDMQBKYAGQW-MRVPVSSYSA-N 1OS SMILES_CANONICAL CACTVS 3.370 "N[C@@H](c1ccc(cc1)C(N)=N)[P](O)(O)=O" 1OS SMILES CACTVS 3.370 "N[CH](c1ccc(cc1)C(N)=N)[P](O)(O)=O" 1OS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc(cc1)[C@H](N)P(=O)(O)O)/N" 1OS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(N)P(=O)(O)O)C(=N)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 1OS "SYSTEMATIC NAME" ACDLabs 12.01 "[(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid" 1OS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(R)-azanyl-(4-carbamimidoylphenyl)methyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1OS "Create component" 2013-04-15 RCSB 1OS "Initial release" 2013-06-12 RCSB #