data_NT8 # _chem_comp.id NT8 _chem_comp.name "(1-azanyl-1-phosphono-decyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H25 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-24 _chem_comp.pdbx_modified_date 2016-07-01 _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 317.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NT8 _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 5FI9 _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 NT8 N01 N1 N 0 1 N N N -54.430 119.544 29.636 -2.038 -0.226 1.940 N01 NT8 1 NT8 C02 C1 C 0 1 N N N -53.057 119.357 29.313 -2.079 -0.196 0.472 C02 NT8 2 NT8 C03 C2 C 0 1 N N N -52.908 118.934 27.868 -0.809 -0.843 -0.087 C03 NT8 3 NT8 C04 C3 C 0 1 N N N -54.193 118.415 27.261 0.416 -0.070 0.405 C04 NT8 4 NT8 C05 C4 C 0 1 N N N -53.943 117.732 25.936 1.685 -0.717 -0.153 C05 NT8 5 NT8 C06 C5 C 0 1 N N N -55.141 117.819 25.020 2.910 0.056 0.339 C06 NT8 6 NT8 C07 C6 C 0 1 N N N -54.914 117.083 23.718 4.179 -0.591 -0.220 C07 NT8 7 NT8 C08 C7 C 0 1 N N N -55.989 117.391 22.702 5.405 0.182 0.272 C08 NT8 8 NT8 C09 C8 C 0 1 N N N -56.816 116.171 22.368 6.674 -0.465 -0.286 C09 NT8 9 NT8 C10 C9 C 0 1 N N N -57.810 116.447 21.262 7.899 0.308 0.206 C10 NT8 10 NT8 C11 C10 C 0 1 N N N -57.329 115.918 19.929 9.168 -0.339 -0.352 C11 NT8 11 NT8 P12 P1 P 0 1 N N N -52.143 120.900 29.590 -3.539 -1.117 -0.115 P12 NT8 12 NT8 O13 O1 O 0 1 N N N -50.789 120.809 28.928 -4.769 -0.423 0.325 O13 NT8 13 NT8 O14 O2 O 0 1 N N N -51.955 121.113 31.074 -3.513 -1.197 -1.722 O14 NT8 14 NT8 O15 O3 O 0 1 N N N -52.919 122.056 29.005 -3.515 -2.606 0.497 O15 NT8 15 NT8 P16 P2 P 0 1 N N N -52.349 118.067 30.376 -2.181 1.532 -0.099 P16 NT8 16 NT8 O17 O4 O 0 1 N N N -52.887 118.227 31.779 -0.892 2.345 0.419 O17 NT8 17 NT8 O18 O5 O 0 1 N N N -50.845 118.210 30.390 -2.226 1.565 -1.708 O18 NT8 18 NT8 O19 O6 O 0 1 N N N -52.722 116.705 29.838 -3.409 2.158 0.441 O19 NT8 19 NT8 H011 H1 H 0 0 N N N -54.513 119.823 30.593 -1.981 -1.174 2.281 H011 NT8 20 NT8 H012 H2 H 0 0 N N N -54.817 120.254 29.047 -1.274 0.332 2.292 H012 NT8 21 NT8 H032 H4 H 0 0 N N N -52.150 118.139 27.813 -0.748 -1.877 0.254 H032 NT8 22 NT8 H031 H5 H 0 0 N N N -52.571 119.802 27.283 -0.840 -0.821 -1.176 H031 NT8 23 NT8 H041 H6 H 0 0 N N N -54.881 119.259 27.104 0.355 0.963 0.064 H041 NT8 24 NT8 H042 H7 H 0 0 N N N -54.650 117.694 27.954 0.446 -0.092 1.495 H042 NT8 25 NT8 H051 H8 H 0 0 N N N -53.713 116.672 26.120 1.746 -1.751 0.188 H051 NT8 26 NT8 H052 H9 H 0 0 N N N -53.085 118.213 25.445 1.655 -0.695 -1.243 H052 NT8 27 NT8 H061 H10 H 0 0 N N N -55.343 118.877 24.799 2.849 1.089 -0.002 H061 NT8 28 NT8 H062 H11 H 0 0 N N N -56.011 117.379 25.530 2.940 0.034 1.428 H062 NT8 29 NT8 H071 H12 H 0 0 N N N -54.912 116.001 23.917 4.241 -1.625 0.122 H071 NT8 30 NT8 H072 H13 H 0 0 N N N -53.939 117.382 23.306 4.149 -0.569 -1.309 H072 NT8 31 NT8 H081 H14 H 0 0 N N N -55.513 117.761 21.782 5.343 1.215 -0.069 H081 NT8 32 NT8 H082 H15 H 0 0 N N N -56.651 118.169 23.110 5.435 0.160 1.362 H082 NT8 33 NT8 H091 H16 H 0 0 N N N -57.364 115.856 23.268 6.735 -1.499 0.055 H091 NT8 34 NT8 H092 H17 H 0 0 N N N -56.143 115.362 22.047 6.644 -0.443 -1.375 H092 NT8 35 NT8 H101 H18 H 0 0 N N N -57.959 117.534 21.181 7.838 1.341 -0.135 H101 NT8 36 NT8 H102 H19 H 0 0 N N N -58.765 115.963 21.513 7.929 0.286 1.295 H102 NT8 37 NT8 H112 H20 H 0 0 N N N -58.078 116.139 19.154 10.041 0.211 -0.002 H112 NT8 38 NT8 H111 H21 H 0 0 N N N -56.376 116.401 19.665 9.229 -1.373 -0.011 H111 NT8 39 NT8 H113 H22 H 0 0 N N N -57.182 114.830 19.998 9.138 -0.317 -1.442 H113 NT8 40 NT8 H2 H23 H 0 1 N N N -51.027 121.144 31.275 -4.262 -1.674 -2.105 H2 NT8 41 NT8 H3 H24 H 0 1 N N N -52.394 122.487 28.341 -2.735 -3.121 0.249 H3 NT8 42 NT8 H4 H25 H 0 1 N N N -53.349 117.437 32.033 -0.879 3.275 0.152 H4 NT8 43 NT8 H5 H26 H 0 1 N N N -50.448 117.414 30.058 -1.451 1.170 -2.131 H5 NT8 44 # 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 NT8 C11 C10 SING N N 1 NT8 C10 C09 SING N N 2 NT8 C09 C08 SING N N 3 NT8 C08 C07 SING N N 4 NT8 C07 C06 SING N N 5 NT8 C06 C05 SING N N 6 NT8 C05 C04 SING N N 7 NT8 C04 C03 SING N N 8 NT8 C03 C02 SING N N 9 NT8 O13 P12 DOUB N N 10 NT8 O15 P12 SING N N 11 NT8 C02 P12 SING N N 12 NT8 C02 N01 SING N N 13 NT8 C02 P16 SING N N 14 NT8 P12 O14 SING N N 15 NT8 O19 P16 DOUB N N 16 NT8 P16 O18 SING N N 17 NT8 P16 O17 SING N N 18 NT8 N01 H011 SING N N 19 NT8 N01 H012 SING N N 20 NT8 C03 H032 SING N N 21 NT8 C03 H031 SING N N 22 NT8 C04 H041 SING N N 23 NT8 C04 H042 SING N N 24 NT8 C05 H051 SING N N 25 NT8 C05 H052 SING N N 26 NT8 C06 H061 SING N N 27 NT8 C06 H062 SING N N 28 NT8 C07 H071 SING N N 29 NT8 C07 H072 SING N N 30 NT8 C08 H081 SING N N 31 NT8 C08 H082 SING N N 32 NT8 C09 H091 SING N N 33 NT8 C09 H092 SING N N 34 NT8 C10 H101 SING N N 35 NT8 C10 H102 SING N N 36 NT8 C11 H112 SING N N 37 NT8 C11 H111 SING N N 38 NT8 C11 H113 SING N N 39 NT8 O14 H2 SING N N 40 NT8 O15 H3 SING N N 41 NT8 O17 H4 SING N N 42 NT8 O18 H5 SING N N 43 # 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 NT8 InChI InChI 1.03 "InChI=1S/C10H25NO6P2/c1-2-3-4-5-6-7-8-9-10(11,18(12,13)14)19(15,16)17/h2-9,11H2,1H3,(H2,12,13,14)(H2,15,16,17)" NT8 InChIKey InChI 1.03 TWYYYYAFACTHMV-UHFFFAOYSA-N NT8 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC(N)([P](O)(O)=O)[P](O)(O)=O" NT8 SMILES CACTVS 3.385 "CCCCCCCCCC(N)([P](O)(O)=O)[P](O)(O)=O" NT8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O" NT8 SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCCCCCC(N)(P(=O)(O)O)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 NT8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1-azanyl-1-phosphono-decyl)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 NT8 "Create component" 2015-12-24 RCSB NT8 "Initial release" 2016-07-06 RCSB #