data_9C2
# 
_chem_comp.id                                    9C2 
_chem_comp.name                                  "[(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 N2 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-05 
_chem_comp.pdbx_modified_date                    2018-04-27 
_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                        260.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9C2 
_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        5NW7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9C2 O3  O1  O 0 1 N N N 21.847 14.913 10.568 1.406  -0.697 -1.242 O3  9C2 1  
9C2 C4  C1  C 0 1 N N R 20.218 16.593 9.901  0.062  0.645  0.253  C4  9C2 2  
9C2 C5  C2  C 0 1 N N N 20.137 16.975 11.402 -1.126 -0.302 0.069  C5  9C2 3  
9C2 O4  O2  O 0 1 N N N 21.132 17.446 9.196  0.023  1.208  1.566  O4  9C2 4  
9C2 N1  N1  N 0 1 N N N 17.248 14.387 9.527  4.221  -0.950 0.739  N1  9C2 5  
9C2 O5  O3  O 0 1 N N N 19.462 18.257 11.551 -2.343 0.445  0.124  O5  9C2 6  
9C2 O6  O4  O 0 1 N N N 19.320 20.784 11.830 -3.947 -0.839 -1.517 O6  9C2 7  
9C2 O7  O5  O 0 1 N N N 21.175 19.891 10.408 -3.944 -1.317 0.961  O7  9C2 8  
9C2 O8  O6  O 0 1 N N N 21.247 19.457 12.929 -4.935 0.880  0.210  O8  9C2 9  
9C2 P   P1  P 0 1 N N N 20.319 19.640 11.671 -3.795 -0.231 -0.034 P   9C2 10 
9C2 C3  C3  C 0 1 N N R 20.705 15.188 9.732  1.367  -0.133 0.071  C3  9C2 11 
9C2 C2  C4  C 0 1 N N S 19.605 14.159 9.970  2.555  0.813  0.255  C2  9C2 12 
9C2 O2  O7  O 0 1 N N N 20.203 12.901 9.663  2.423  1.922  -0.636 O2  9C2 13 
9C2 C1  C5  C 0 1 N N N 18.461 14.423 9.035  3.835  0.076  -0.045 C1  9C2 14 
9C2 O1  O8  O 0 1 N N N 18.595 14.749 7.852  4.517  0.407  -0.991 O1  9C2 15 
9C2 N   N2  N 0 1 N N N 16.120 14.527 8.701  5.381  -1.618 0.467  N   9C2 16 
9C2 H1  H1  H 0 1 N N N 22.128 14.015 10.435 1.362  -0.042 -1.952 H1  9C2 17 
9C2 H2  H2  H 0 1 N N N 19.212 16.680 9.466  0.009  1.443  -0.486 H2  9C2 18 
9C2 H3  H3  H 0 1 N N N 19.575 16.201 11.946 -1.048 -0.799 -0.898 H3  9C2 19 
9C2 H4  H4  H 0 1 N N N 21.154 17.048 11.815 -1.122 -1.049 0.863  H4  9C2 20 
9C2 H5  H5  H 0 1 N N N 21.153 18.300 9.611  0.066  0.553  2.276  H5  9C2 21 
9C2 H6  H6  H 0 1 N N N 17.122 14.257 10.510 3.675  -1.215 1.495  H6  9C2 22 
9C2 H7  H7  H 0 1 N N N 19.435 21.406 11.122 -3.860 -0.182 -2.222 H7  9C2 23 
9C2 H8  H8  H 0 1 N N N 22.157 19.537 12.666 -5.837 0.542  0.130  H8  9C2 24 
9C2 H9  H9  H 0 1 N N N 21.021 15.079 8.684  1.420  -0.932 0.811  H9  9C2 25 
9C2 H10 H10 H 0 1 N N N 19.266 14.202 11.015 2.576  1.173  1.284  H10 9C2 26 
9C2 H11 H11 H 0 1 N N N 20.926 12.740 10.258 2.398  1.675  -1.570 H11 9C2 27 
9C2 H12 H12 H 0 1 N N N 15.290 14.473 9.257  6.166  -0.984 0.438  H12 9C2 28 
9C2 H13 H13 H 0 1 N N N 16.154 15.413 8.238  5.538  -2.358 1.135  H13 9C2 29 
# 
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 
9C2 O1 C1  DOUB N N 1  
9C2 N  N1  SING N N 2  
9C2 C1 N1  SING N N 3  
9C2 C1 C2  SING N N 4  
9C2 O4 C4  SING N N 5  
9C2 O2 C2  SING N N 6  
9C2 C3 C4  SING N N 7  
9C2 C3 C2  SING N N 8  
9C2 C3 O3  SING N N 9  
9C2 C4 C5  SING N N 10 
9C2 O7 P   DOUB N N 11 
9C2 C5 O5  SING N N 12 
9C2 O5 P   SING N N 13 
9C2 P  O6  SING N N 14 
9C2 P  O8  SING N N 15 
9C2 O3 H1  SING N N 16 
9C2 C4 H2  SING N N 17 
9C2 C5 H3  SING N N 18 
9C2 C5 H4  SING N N 19 
9C2 O4 H5  SING N N 20 
9C2 N1 H6  SING N N 21 
9C2 O6 H7  SING N N 22 
9C2 O8 H8  SING N N 23 
9C2 C3 H9  SING N N 24 
9C2 C2 H10 SING N N 25 
9C2 O2 H11 SING N N 26 
9C2 N  H12 SING N N 27 
9C2 N  H13 SING N N 28 
# 
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 
9C2 InChI            InChI                1.03  "InChI=1S/C5H13N2O8P/c6-7-5(11)4(10)3(9)2(8)1-15-16(12,13)14/h2-4,8-10H,1,6H2,(H,7,11)(H2,12,13,14)/t2-,3-,4+/m1/s1" 
9C2 InChIKey         InChI                1.03  ZPAONOPLWIBTOD-JJYYJPOSSA-N                                                                                          
9C2 SMILES_CANONICAL CACTVS               3.385 "NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O"                                                                      
9C2 SMILES           CACTVS               3.385 "NNC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O"                                                                          
9C2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H]([C@H]([C@@H](C(=O)NN)O)O)O)OP(=O)(O)O"                                                                      
9C2 SMILES           "OpenEye OEToolkits" 2.0.6 "C(C(C(C(C(=O)NN)O)O)O)OP(=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 
9C2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9C2 "Create component" 2017-05-05 EBI  
9C2 "Initial release"  2018-05-02 RCSB 
# 
