data_19N # _chem_comp.id 19N _chem_comp.name "[(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H17 N4 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 224.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19N _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 4K5L _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 19N N1 N1 N 0 1 N N N 11.487 10.134 19.928 -6.077 0.223 -0.511 N1 19N 1 19N C1 C1 C 0 1 N N N 12.427 9.926 19.078 -4.871 -0.235 -0.038 C1 19N 2 19N N2 N2 N 0 1 N N N 13.037 8.734 19.013 -4.810 -1.370 0.600 N2 19N 3 19N N3 N3 N 0 1 N N N 12.831 10.926 18.294 -3.728 0.503 -0.237 N3 19N 4 19N C2 C2 C 0 1 N N N 12.792 10.993 16.840 -2.443 0.014 0.268 C2 19N 5 19N C3 C3 C 0 1 N N N 12.041 12.218 16.352 -1.342 1.017 -0.085 C3 19N 6 19N C4 C4 C 0 1 N N N 12.568 12.780 15.030 0.001 0.506 0.442 C4 19N 7 19N C5 C5 C 0 1 N N N 12.609 11.771 13.854 1.101 1.509 0.089 C5 19N 8 19N C6 C6 C 0 1 N N R 12.531 12.656 12.614 2.444 0.998 0.616 C6 19N 9 19N N4 N4 N 0 1 N N N 11.131 12.858 12.176 3.501 1.961 0.277 N4 19N 10 19N P P P 0 1 N N N 13.368 11.825 11.232 2.823 -0.614 -0.147 P 19N 11 19N O1 O1 O 0 1 N N N 12.426 10.675 10.906 1.736 -1.702 0.331 O1 19N 12 19N O3 O3 O 0 1 N N N 13.251 12.738 9.978 2.777 -0.485 -1.621 O3 19N 13 19N O2 O2 O 0 1 N N N 14.848 11.542 11.548 4.293 -1.089 0.306 O2 19N 14 19N H1 H1 H 0 1 N N N 11.204 9.403 20.549 -6.883 -0.298 -0.370 H1 19N 15 19N H2 H2 H 0 1 N N N 11.038 11.027 19.969 -6.123 1.070 -0.982 H2 19N 16 19N H3 H3 H 0 1 N N N 12.669 8.088 19.681 -5.616 -1.891 0.741 H3 19N 17 19N H4 H4 H 0 1 N N N 13.206 11.727 18.761 -3.774 1.348 -0.712 H4 19N 18 19N H5 H5 H 0 1 N N N 12.292 10.092 16.455 -2.497 -0.100 1.350 H5 19N 19 19N H6 H6 H 0 1 N N N 13.823 11.032 16.458 -2.216 -0.950 -0.188 H6 19N 20 19N H7 H7 H 0 1 N N N 12.122 13.002 17.119 -1.288 1.131 -1.168 H7 19N 21 19N H8 H8 H 0 1 N N N 10.984 11.945 16.216 -1.569 1.980 0.370 H8 19N 22 19N H9 H9 H 0 1 N N N 13.591 13.147 15.200 -0.054 0.392 1.524 H9 19N 23 19N H10 H10 H 0 1 N N N 11.922 13.620 14.735 0.227 -0.458 -0.014 H10 19N 24 19N H11 H11 H 0 1 N N N 11.753 11.082 13.898 1.155 1.623 -0.994 H11 19N 25 19N H12 H12 H 0 1 N N N 13.545 11.194 13.865 0.875 2.472 0.545 H12 19N 26 19N H13 H13 H 0 1 N N N 13.044 13.614 12.782 2.390 0.884 1.698 H13 19N 27 19N H14 H14 H 0 1 N N N 10.617 13.315 12.902 4.386 1.678 0.669 H14 19N 28 19N H15 H15 H 0 1 N N N 11.118 13.424 11.351 3.571 2.084 -0.722 H15 19N 29 19N H17 H17 H 0 1 N N N 12.033 10.819 10.053 1.710 -1.838 1.288 H17 19N 30 19N H18 H18 H 0 1 N N N 15.398 11.983 10.911 4.562 -1.941 -0.064 H18 19N 31 # 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 19N O3 P DOUB N N 1 19N O1 P SING N N 2 19N P O2 SING N N 3 19N P C6 SING N N 4 19N N4 C6 SING N N 5 19N C6 C5 SING N N 6 19N C5 C4 SING N N 7 19N C4 C3 SING N N 8 19N C3 C2 SING N N 9 19N C2 N3 SING N N 10 19N N3 C1 SING N N 11 19N N2 C1 DOUB N N 12 19N C1 N1 SING N N 13 19N N1 H1 SING N N 14 19N N1 H2 SING N N 15 19N N2 H3 SING N N 16 19N N3 H4 SING N N 17 19N C2 H5 SING N N 18 19N C2 H6 SING N N 19 19N C3 H7 SING N N 20 19N C3 H8 SING N N 21 19N C4 H9 SING N N 22 19N C4 H10 SING N N 23 19N C5 H11 SING N N 24 19N C5 H12 SING N N 25 19N C6 H13 SING N N 26 19N N4 H14 SING N N 27 19N N4 H15 SING N N 28 19N O1 H17 SING N N 29 19N O2 H18 SING N N 30 # 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 19N SMILES ACDLabs 12.01 "O=P(O)(O)C(N)CCCCNC(=[N@H])N" 19N InChI InChI 1.03 "InChI=1S/C6H17N4O3P/c7-5(14(11,12)13)3-1-2-4-10-6(8)9/h5H,1-4,7H2,(H4,8,9,10)(H2,11,12,13)/t5-/m1/s1" 19N InChIKey InChI 1.03 GAZYHWYZAQCLLA-RXMQYKEDSA-N 19N SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCCNC(N)=N)[P](O)(O)=O" 19N SMILES CACTVS 3.370 "N[CH](CCCCNC(N)=N)[P](O)(O)=O" 19N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCCCC[C@H](N)P(=O)(O)O" 19N SMILES "OpenEye OEToolkits" 1.7.6 "C(CCNC(=N)N)CC(N)P(=O)(O)O" # 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 19N "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid" 19N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R)-1-azanyl-5-carbamimidamido-pentyl]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 19N "Create component" 2013-04-15 RCSB 19N "Initial release" 2013-06-12 RCSB #