data_GG3
# 
_chem_comp.id                                    GG3 
_chem_comp.name                                  "{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H25 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                     2007-04-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        381.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GG3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
GG3 C2   C2   C 0 1 N N N 70.299 36.917 0.693  0.377  -2.005 -0.697 C2   GG3 1  
GG3 C6   C6   C 0 1 N N N 71.447 37.787 -1.277 2.412  -2.955 -1.550 C6   GG3 2  
GG3 C7   C7   C 0 1 N N N 70.828 35.809 1.651  -0.252 -0.763 -0.073 C7   GG3 3  
GG3 C8   C8   C 0 1 N N N 71.449 34.692 0.779  -1.750 -0.899 0.275  C8   GG3 4  
GG3 O16  O16  O 0 1 N N N 71.269 32.736 2.717  -1.392 -1.298 2.935  O16  GG3 5  
GG3 P14  P14  P 0 1 N N N 70.837 33.077 1.315  -2.088 -2.033 1.676  P14  GG3 6  
GG3 O17  O17  O 0 1 N N N 71.317 32.143 0.263  -1.622 -3.441 1.446  O17  GG3 7  
GG3 O15  O15  O 0 1 N N N 69.314 33.272 1.251  -3.670 -1.873 1.961  O15  GG3 8  
GG3 P9   P9   P 0 1 N N N 73.299 34.738 0.819  -2.798 -1.008 -1.229 P9   GG3 9  
GG3 O11  O11  O 0 1 N N N 73.620 34.370 2.251  -4.302 -0.999 -0.633 O11  GG3 10 
GG3 O10  O10  O 0 1 N N N 73.822 33.622 -0.086 -2.491 -2.172 -2.123 O10  GG3 11 
GG3 O12  O12  O 0 1 N N N 73.620 36.143 0.389  -2.662 0.448  -1.917 O12  GG3 12 
GG3 O13  O13  O 0 1 N N N 70.932 34.800 -0.582 -2.147 0.358  0.843  O13  GG3 13 
GG3 N13  N13  N 0 1 N N N 71.371 37.826 0.219  1.789  -1.761 -0.978 N13  GG3 14 
GG3 C21  C21  C 0 1 N N N 71.150 39.179 0.756  1.943  -0.622 -1.883 C21  GG3 15 
GG3 C22  C22  C 0 1 N N N 70.741 38.875 -2.082 2.295  -4.168 -0.633 C22  GG3 16 
GG3 C26  C26  C 0 1 N N N 71.009 38.532 -3.537 2.984  -3.954 0.718  C26  GG3 17 
GG3 C27  C27  C 0 1 N N N 71.298 39.811 -4.267 2.835  -5.185 1.615  C27  GG3 18 
GG3 C28  C28  C 0 1 Y N N 71.574 39.610 -5.750 3.481  -4.976 2.961  C28  GG3 19 
GG3 C33  C33  C 0 1 Y N N 71.872 40.769 -6.522 4.813  -5.321 3.139  C33  GG3 20 
GG3 C32  C32  C 0 1 Y N N 72.124 40.658 -7.913 5.410  -5.127 4.384  C32  GG3 21 
GG3 C31  C31  C 0 1 Y N N 72.084 39.380 -8.530 4.670  -4.590 5.437  C31  GG3 22 
GG3 C30  C30  C 0 1 Y N N 71.799 38.219 -7.770 3.332  -4.247 5.245  C30  GG3 23 
GG3 C29  C29  C 0 1 Y N N 71.550 38.318 -6.383 2.734  -4.441 4.000  C29  GG3 24 
GG3 H21  1H2  H 0 1 N N N 69.551 37.515 1.234  0.302  -2.860 -0.020 H21  GG3 25 
GG3 H22  2H2  H 0 1 N N N 69.871 36.418 -0.189 -0.122 -2.267 -1.634 H22  GG3 26 
GG3 H61  1H6  H 0 1 N N N 70.999 36.831 -1.586 1.907  -3.155 -2.500 H61  GG3 27 
GG3 H62  2H6  H 0 1 N N N 72.514 37.938 -1.497 3.459  -2.718 -1.764 H62  GG3 28 
GG3 H71  1H7  H 0 1 N N N 71.588 36.226 2.328  -0.124 0.088  -0.756 H71  GG3 29 
GG3 H72  2H7  H 0 1 N N N 70.008 35.407 2.265  0.304  -0.487 0.832  H72  GG3 30 
GG3 HO16 HO16 H 0 0 N N N 72.216 32.664 2.748  -1.393 -1.747 3.807  HO16 GG3 31 
GG3 HO15 HO15 H 0 0 N N N 68.962 33.312 2.133  -4.086 -2.427 2.656  HO15 GG3 32 
GG3 HO11 HO11 H 0 0 N N N 73.687 33.426 2.328  -5.058 -1.094 -1.251 HO11 GG3 33 
GG3 HO12 HO12 H 0 0 N N N 73.688 36.701 1.155  -3.120 0.616  -2.767 HO12 GG3 34 
GG3 HO13 HO13 H 0 0 N N N 69.983 34.823 -0.560 -1.991 1.049  0.177  HO13 GG3 35 
GG3 H211 1H21 H 0 0 N N N 71.095 39.134 1.854  1.827  0.314  -1.332 H211 GG3 36 
GG3 H212 2H21 H 0 0 N N N 71.983 39.832 0.457  1.188  -0.662 -2.673 H212 GG3 37 
GG3 H213 3H21 H 0 0 N N N 70.207 39.582 0.358  2.934  -0.638 -2.345 H213 GG3 38 
GG3 H221 1H22 H 0 0 N N N 69.661 38.880 -1.872 2.751  -5.030 -1.136 H221 GG3 39 
GG3 H222 2H22 H 0 0 N N N 71.109 39.879 -1.824 1.238  -4.410 -0.472 H222 GG3 40 
GG3 H261 1H26 H 0 0 N N N 71.872 37.854 -3.611 4.048  -3.738 0.556  H261 GG3 41 
GG3 H262 2H26 H 0 0 N N N 70.136 38.029 -3.978 2.557  -3.078 1.220  H262 GG3 42 
GG3 H271 1H27 H 0 0 N N N 70.422 40.469 -4.167 1.773  -5.425 1.755  H271 GG3 43 
GG3 H272 2H27 H 0 0 N N N 72.205 40.245 -3.821 3.281  -6.063 1.130  H272 GG3 44 
GG3 H33  H33  H 0 1 N N N 71.906 41.738 -6.046 5.397  -5.740 2.324  H33  GG3 45 
GG3 H32  H32  H 0 1 N N N 72.345 41.538 -8.498 6.453  -5.394 4.534  H32  GG3 46 
GG3 H31  H31  H 0 1 N N N 72.273 39.292 -9.590 5.135  -4.439 6.407  H31  GG3 47 
GG3 H30  H30  H 0 1 N N N 71.772 37.254 -8.253 2.755  -3.829 6.065  H30  GG3 48 
GG3 H29  H29  H 0 1 N N N 71.343 37.431 -5.802 1.691  -4.171 3.859  H29  GG3 49 
# 
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 
GG3 C2  N13  SING N N 1  
GG3 C2  C7   SING N N 2  
GG3 C2  H21  SING N N 3  
GG3 C2  H22  SING N N 4  
GG3 C6  C22  SING N N 5  
GG3 C6  N13  SING N N 6  
GG3 C6  H61  SING N N 7  
GG3 C6  H62  SING N N 8  
GG3 C7  C8   SING N N 9  
GG3 C7  H71  SING N N 10 
GG3 C7  H72  SING N N 11 
GG3 C8  O13  SING N N 12 
GG3 C8  P9   SING N N 13 
GG3 C8  P14  SING N N 14 
GG3 O16 P14  SING N N 15 
GG3 O16 HO16 SING N N 16 
GG3 P14 O17  DOUB N N 17 
GG3 P14 O15  SING N N 18 
GG3 O15 HO15 SING N N 19 
GG3 P9  O10  DOUB N N 20 
GG3 P9  O12  SING N N 21 
GG3 P9  O11  SING N N 22 
GG3 O11 HO11 SING N N 23 
GG3 O12 HO12 SING N N 24 
GG3 O13 HO13 SING N N 25 
GG3 N13 C21  SING N N 26 
GG3 C21 H211 SING N N 27 
GG3 C21 H212 SING N N 28 
GG3 C21 H213 SING N N 29 
GG3 C22 C26  SING N N 30 
GG3 C22 H221 SING N N 31 
GG3 C22 H222 SING N N 32 
GG3 C26 C27  SING N N 33 
GG3 C26 H261 SING N N 34 
GG3 C26 H262 SING N N 35 
GG3 C27 C28  SING N N 36 
GG3 C27 H271 SING N N 37 
GG3 C27 H272 SING N N 38 
GG3 C28 C33  DOUB Y N 39 
GG3 C28 C29  SING Y N 40 
GG3 C33 C32  SING Y N 41 
GG3 C33 H33  SING N N 42 
GG3 C32 C31  DOUB Y N 43 
GG3 C32 H32  SING N N 44 
GG3 C31 C30  SING Y N 45 
GG3 C31 H31  SING N N 46 
GG3 C30 C29  DOUB Y N 47 
GG3 C30 H30  SING N N 48 
GG3 C29 H29  SING N N 49 
# 
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 
GG3 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(P(=O)(O)O)CCN(C)CCCCc1ccccc1                                                                                                                    
GG3 InChI            InChI                1.02b InChI=1/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H 
GG3 InChIKey         InChI                1.02b VFLFYDXGZMGUAF-UCSXNXESCI                                                                                                                                     
GG3 SMILES_CANONICAL CACTVS               3.341 CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O                                                                                                                
GG3 SMILES           CACTVS               3.341 CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O                                                                                                                
GG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@](CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O                                                                                                                 
GG3 SMILES           "OpenEye OEToolkits" 1.5.0 CN(CCCCc1ccccc1)CCC(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 
GG3 "SYSTEMATIC NAME" ACDLabs              10.04 "{1-hydroxy-3-[methyl(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid)" 
GG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-hydroxy-3-(methyl-(4-phenylbutyl)amino)-1-phosphono-propyl]phosphonic acid"  
# 
