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 
# 
