data_NRD # _chem_comp.id NRD _chem_comp.name "(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H17 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-16 _chem_comp.pdbx_modified_date 2016-01-15 _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 277.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRD _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 5ER8 _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 NRD OAK O1 O 0 1 N N N -42.682 12.608 1.085 2.314 -2.610 -0.244 OAK NRD 1 NRD PAI P1 P 0 1 N N N -43.758 12.612 0.021 2.358 -1.056 0.177 PAI NRD 2 NRD OAL O2 O 0 1 N N N -44.013 13.961 -0.608 2.423 -0.946 1.651 OAL NRD 3 NRD OAJ O3 O 0 1 N N N -45.006 11.847 0.348 3.658 -0.361 -0.471 OAJ NRD 4 NRD CAG C1 C 0 1 N N N -42.961 11.651 -1.275 0.856 -0.220 -0.429 CAG NRD 5 NRD PAM P2 P 0 1 N N N -41.450 12.567 -1.592 0.906 1.539 0.047 PAM NRD 6 NRD OAO O4 O 0 1 N N N -41.900 13.769 -2.373 2.101 2.178 -0.548 OAO NRD 7 NRD OAP O5 O 0 1 N N N -40.532 11.596 -2.284 -0.421 2.278 -0.488 OAP NRD 8 NRD OAN O6 O 0 1 N N N -40.952 12.920 -0.211 0.977 1.659 1.651 OAN NRD 9 NRD OAH O7 O 0 1 N N N -42.675 10.329 -0.834 0.793 -0.326 -1.853 OAH NRD 10 NRD CAF C2 C 0 1 N N N -43.786 11.479 -2.526 -0.379 -0.880 0.186 CAF NRD 11 NRD CAE C3 C 0 1 N N N -44.451 10.114 -2.411 -1.640 -0.178 -0.322 CAE NRD 12 NRD CAC C4 C 0 1 N N N -45.396 9.833 -3.566 -2.875 -0.838 0.293 CAC NRD 13 NRD CAB C5 C 0 1 N N N -45.377 8.347 -3.871 -4.136 -0.136 -0.216 CAB NRD 14 NRD CAA C6 C 0 1 N N N -45.995 8.115 -5.238 -5.371 -0.796 0.400 CAA NRD 15 NRD NAD N1 N 0 1 N N N -45.282 7.021 -5.927 -6.581 -0.122 -0.089 NAD NRD 16 NRD H1 H1 H 0 1 N N N -42.332 13.485 1.185 2.271 -2.757 -1.199 H1 NRD 17 NRD H2 H2 H 0 1 N N N -45.766 12.358 0.096 4.495 -0.756 -0.192 H2 NRD 18 NRD H3 H3 H 0 1 N N N -40.358 11.899 -3.167 -0.461 3.220 -0.270 H3 NRD 19 NRD H4 H4 H 0 1 N N N -41.014 13.859 -0.082 0.224 1.260 2.109 H4 NRD 20 NRD H5 H5 H 0 1 N N N -42.153 10.365 -0.041 0.764 -1.236 -2.179 H5 NRD 21 NRD H6 H6 H 0 1 N N N -43.141 11.515 -3.416 -0.409 -1.931 -0.099 H6 NRD 22 NRD H7 H7 H 0 1 N N N -44.548 12.270 -2.592 -0.331 -0.799 1.272 H7 NRD 23 NRD H8 H8 H 0 1 N N N -45.021 10.076 -1.471 -1.610 0.874 -0.038 H8 NRD 24 NRD H9 H9 H 0 1 N N N -43.669 9.340 -2.397 -1.688 -0.259 -1.408 H9 NRD 25 NRD H10 H10 H 0 1 N N N -45.071 10.396 -4.454 -2.905 -1.890 0.008 H10 NRD 26 NRD H11 H11 H 0 1 N N N -46.416 10.140 -3.291 -2.827 -0.757 1.379 H11 NRD 27 NRD H12 H12 H 0 1 N N N -45.956 7.806 -3.108 -4.106 0.916 0.069 H12 NRD 28 NRD H13 H13 H 0 1 N N N -44.339 7.983 -3.869 -4.183 -0.217 -1.302 H13 NRD 29 NRD H14 H14 H 0 1 N N N -45.917 9.035 -5.835 -5.401 -1.848 0.115 H14 NRD 30 NRD H15 H15 H 0 1 N N N -47.054 7.843 -5.119 -5.323 -0.715 1.486 H15 NRD 31 NRD H16 H16 H 0 1 N N N -45.691 6.871 -6.827 -7.411 -0.540 0.304 H16 NRD 32 NRD H17 H17 H 0 1 N N N -44.319 7.267 -6.036 -6.548 0.868 0.106 H17 NRD 33 # 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 NRD NAD CAA SING N N 1 NRD CAA CAB SING N N 2 NRD CAB CAC SING N N 3 NRD CAC CAE SING N N 4 NRD CAF CAE SING N N 5 NRD CAF CAG SING N N 6 NRD OAO PAM DOUB N N 7 NRD OAP PAM SING N N 8 NRD PAM CAG SING N N 9 NRD PAM OAN SING N N 10 NRD CAG OAH SING N N 11 NRD CAG PAI SING N N 12 NRD OAL PAI DOUB N N 13 NRD PAI OAJ SING N N 14 NRD PAI OAK SING N N 15 NRD OAK H1 SING N N 16 NRD OAJ H2 SING N N 17 NRD OAP H3 SING N N 18 NRD OAN H4 SING N N 19 NRD OAH H5 SING N N 20 NRD CAF H6 SING N N 21 NRD CAF H7 SING N N 22 NRD CAE H8 SING N N 23 NRD CAE H9 SING N N 24 NRD CAC H10 SING N N 25 NRD CAC H11 SING N N 26 NRD CAB H12 SING N N 27 NRD CAB H13 SING N N 28 NRD CAA H14 SING N N 29 NRD CAA H15 SING N N 30 NRD NAD H16 SING N N 31 NRD NAD H17 SING N N 32 # 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 NRD InChI InChI 1.03 "InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)" NRD InChIKey InChI 1.03 PUUSSSIBPPTKTP-UHFFFAOYSA-N NRD SMILES_CANONICAL CACTVS 3.385 "NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O" NRD SMILES CACTVS 3.385 "NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O" NRD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN" NRD SMILES "OpenEye OEToolkits" 2.0.4 "C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN" # 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 NRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(6-azanyl-1-oxidanyl-1-phosphono-hexyl)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 NRD "Create component" 2015-11-16 RCSB NRD "Initial release" 2016-01-20 RCSB #