data_4GA
# 
_chem_comp.id                                    4GA 
_chem_comp.name                                  "1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 N2 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2012-08-06 
_chem_comp.pdbx_modified_date                    2013-05-03 
_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                        329.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4GA 
_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        4GA3 
_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 
4GA CAA  CAA  C 0 1 N N N 17.486 84.493 23.935 7.421  1.291  -0.219 CAA  4GA 1  
4GA OAB  OAB  O 0 1 N N N 17.198 76.074 24.234 -2.847 -1.770 1.361  OAB  4GA 2  
4GA OAC  OAC  O 0 1 N N N 16.671 79.123 27.885 -3.672 0.904  -1.416 OAC  4GA 3  
4GA OAD  OAD  O 0 1 N N N 14.890 76.436 27.364 -0.830 0.688  1.434  OAD  4GA 4  
4GA OAE  OAE  O 0 1 N N N 15.430 74.718 25.505 -0.475 -2.280 0.349  OAE  4GA 5  
4GA OAF  OAF  O 0 1 N N N 14.697 76.338 23.786 -2.456 -1.779 -1.132 OAF  4GA 6  
4GA OAG  OAG  O 0 1 N N N 17.046 76.582 27.855 -2.617 2.885  -0.047 OAG  4GA 7  
4GA OAH  OAH  O 0 1 N N N 18.444 77.777 26.241 -3.890 1.029  1.095  OAH  4GA 8  
4GA CAI  CAI  C 0 1 Y N N 16.039 80.785 24.833 2.423  -1.455 -0.792 CAI  4GA 9  
4GA CAJ  CAJ  C 0 1 Y N N 15.830 79.444 24.743 1.188  -1.168 -1.246 CAJ  4GA 10 
4GA CAK  CAK  C 0 1 Y N N 14.428 80.380 26.164 1.770  0.458  0.049  CAK  4GA 11 
4GA CAL  CAL  C 0 1 N N N 16.086 83.993 24.407 6.399  0.555  0.652  CAL  4GA 12 
4GA CAM  CAM  C 0 1 N N N 16.225 83.428 25.817 5.078  0.430  -0.109 CAM  4GA 13 
4GA CAN  CAN  C 0 1 N N N 14.984 82.640 26.159 4.056  -0.305 0.761  CAN  4GA 14 
4GA CAO  CAO  C 0 1 N N N 14.231 78.001 25.962 -0.468 0.674  -0.955 CAO  4GA 15 
4GA NAP  NAP  N 0 1 Y N N 15.188 81.318 25.717 2.791  -0.426 0.033  NAP  4GA 16 
4GA NAQ  NAQ  N 1 1 Y N N 14.846 79.232 25.575 0.812  0.005  -0.713 NAQ  4GA 17 
4GA CAR  CAR  C 0 1 N N N 15.394 77.195 26.282 -1.436 0.351  0.185  CAR  4GA 18 
4GA PAS  PAS  P 0 1 N N N 15.794 76.097 24.818 -1.829 -1.429 0.162  PAS  4GA 19 
4GA PAT  PAT  P 0 1 N N N 16.892 77.946 27.021 -2.969 1.314  -0.027 PAT  4GA 20 
4GA HAA  HAA  H 0 1 N N N 17.405 84.905 22.918 7.044  2.285  -0.460 HAA  4GA 21 
4GA HAAA HAAA H 0 0 N N N 17.846 85.275 24.620 8.362  1.380  0.324  HAAA 4GA 22 
4GA HAAB HAAB H 0 0 N N N 18.195 83.652 23.935 7.584  0.730  -1.139 HAAB 4GA 23 
4GA HOAB HOAB H 0 0 N N N 17.154 76.218 23.296 -2.501 -1.566 2.241  HOAB 4GA 24 
4GA HOAC HOAC H 0 0 N N N 17.455 79.659 27.897 -4.496 1.378  -1.595 HOAC 4GA 25 
4GA HOAD HOAD H 0 0 N N N 15.566 75.848 27.681 -0.008 0.213  1.615  HOAD 4GA 26 
4GA HOAE HOAE H 0 0 N N N 14.632 74.373 25.121 -0.609 -3.238 0.347  HOAE 4GA 27 
4GA HOAG HOAG H 0 0 N N N 17.880 76.177 27.649 -1.962 3.133  -0.715 HOAG 4GA 28 
4GA HAI  HAI  H 0 1 N N N 16.781 81.337 24.275 3.009  -2.331 -1.028 HAI  4GA 29 
4GA HAJ  HAJ  H 0 1 N N N 16.353 78.726 24.129 0.603  -1.775 -1.921 HAJ  4GA 30 
4GA HAK  HAK  H 0 1 N N N 13.617 80.486 26.869 1.746  1.382  0.607  HAK  4GA 31 
4GA HAL  HAL  H 0 1 N N N 15.374 84.832 24.412 6.776  -0.439 0.893  HAL  4GA 32 
4GA HALA HALA H 0 0 N N N 15.723 83.208 23.727 6.237  1.116  1.572  HALA 4GA 33 
4GA HAM  HAM  H 0 1 N N N 17.104 82.769 25.864 4.701  1.424  -0.350 HAM  4GA 34 
4GA HAMA HAMA H 0 0 N N N 16.346 84.253 26.534 5.241  -0.130 -1.030 HAMA 4GA 35 
4GA HAN  HAN  H 0 1 N N N 14.819 82.651 27.247 4.433  -1.299 1.002  HAN  4GA 36 
4GA HANA HANA H 0 0 N N N 14.111 83.075 25.651 3.894  0.255  1.682  HANA 4GA 37 
4GA HAO  HAO  H 0 1 N N N 13.651 77.563 25.136 -0.311 1.752  -1.003 HAO  4GA 38 
4GA HAOA HAOA H 0 0 N N N 13.579 78.134 26.838 -0.888 0.326  -1.898 HAOA 4GA 39 
# 
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 
4GA CAA CAL  SING N N 1  
4GA CAA HAA  SING N N 2  
4GA CAA HAAA SING N N 3  
4GA CAA HAAB SING N N 4  
4GA OAB PAS  SING N N 5  
4GA OAB HOAB SING N N 6  
4GA OAC HOAC SING N N 7  
4GA OAD HOAD SING N N 8  
4GA OAE HOAE SING N N 9  
4GA OAF PAS  DOUB N N 10 
4GA OAG HOAG SING N N 11 
4GA OAH PAT  DOUB N N 12 
4GA CAI NAP  SING Y N 13 
4GA CAI HAI  SING N N 14 
4GA CAJ CAI  DOUB Y N 15 
4GA CAJ NAQ  SING Y N 16 
4GA CAJ HAJ  SING N N 17 
4GA CAK HAK  SING N N 18 
4GA CAL CAM  SING N N 19 
4GA CAL HAL  SING N N 20 
4GA CAL HALA SING N N 21 
4GA CAM CAN  SING N N 22 
4GA CAM HAM  SING N N 23 
4GA CAM HAMA SING N N 24 
4GA CAN HAN  SING N N 25 
4GA CAN HANA SING N N 26 
4GA CAO CAR  SING N N 27 
4GA CAO HAO  SING N N 28 
4GA CAO HAOA SING N N 29 
4GA NAP CAK  SING Y N 30 
4GA NAP CAN  SING N N 31 
4GA NAQ CAK  DOUB Y N 32 
4GA NAQ CAO  SING N N 33 
4GA CAR OAD  SING N N 34 
4GA CAR PAT  SING N N 35 
4GA PAS OAE  SING N N 36 
4GA PAS CAR  SING N N 37 
4GA PAT OAC  SING N N 38 
4GA PAT OAG  SING N N 39 
# 
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 
4GA SMILES           ACDLabs              12.01 "O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCC"                                                                                      
4GA InChI            InChI                1.03  "InChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)/p+1" 
4GA InChIKey         InChI                1.03  JCMWHMYRNYPQAZ-UHFFFAOYSA-O                                                                                                      
4GA SMILES_CANONICAL CACTVS               3.370 "CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1"                                                                                  
4GA SMILES           CACTVS               3.370 "CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1"                                                                                  
4GA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O"                                                                                      
4GA SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCn1cc[n+](c1)CC(O)(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 
4GA "SYSTEMATIC NAME" ACDLabs              12.01 "1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium"                 
4GA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(3-butylimidazol-1-ium-1-yl)-1-oxidanyl-1-phosphono-ethyl]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 
4GA "Create component" 2012-08-06 RCSB 
4GA "Initial release"  2013-05-08 RCSB 
# 
