data_1G7
# 
_chem_comp.id                                    1G7 
_chem_comp.name                                  "(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-22 
_chem_comp.pdbx_modified_date                    2013-04-26 
_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                        342.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1G7 
_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        4IPW 
_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 
1G7 OB  OB  O 0 1 N N N 9.187  21.607 -0.741 0.592  -2.931 1.012  OB  DOP 1  
1G7 CB  CB  C 0 1 N N N 8.793  20.437 -0.636 0.453  -1.728 1.078  CB  DOP 2  
1G7 CAB CAB C 0 1 N N S 9.680  19.335 -1.167 -0.932 -1.159 1.000  CAB DOP 3  
1G7 CBB CBB C 0 1 N N N 9.749  19.426 -2.753 -1.378 -1.126 -0.464 CBB DOP 4  
1G7 CGB CGB C 0 1 Y N N 10.909 18.514 -3.213 -2.825 -0.714 -0.539 CGB DOP 5  
1G7 CD4 CD4 C 0 1 Y N N 10.648 17.137 -3.552 -3.157 0.624  -0.648 CD4 DOP 6  
1G7 CE4 CE4 C 0 1 Y N N 11.695 16.337 -3.888 -4.487 1.005  -0.717 CE4 DOP 7  
1G7 OH4 OH4 O 0 1 N N N 11.469 15.024 -4.256 -4.815 2.320  -0.825 OH4 DOP 8  
1G7 CZB CZB C 0 1 Y N N 13.007 16.807 -3.936 -5.487 0.038  -0.676 CZB DOP 9  
1G7 OHB OHB O 0 1 N N N 14.065 15.943 -4.254 -6.794 0.407  -0.744 OHB DOP 10 
1G7 CE3 CE3 C 0 1 Y N N 13.279 18.204 -3.667 -5.148 -1.301 -0.566 CE3 DOP 11 
1G7 CD3 CD3 C 0 1 Y N N 12.181 19.041 -3.319 -3.819 -1.675 -0.503 CD3 DOP 12 
1G7 NB  NB  N 0 1 N N N 9.251  17.984 -0.811 -0.981 0.191  1.544  NB  DOP 13 
1G7 CA  CA  C 0 1 N N N 8.105  17.631 -0.236 0.107  0.954  1.689  CA  DOP 14 
1G7 OA  OA  O 0 1 N N N 7.794  16.448 0.040  -0.022 2.068  2.150  OA  DOP 15 
1G7 NA  NA  N 0 1 N N N 7.653  20.100 -0.052 1.540  -0.965 1.224  NA  DOP 16 
1G7 CAA CAA C 0 1 N N S 7.109  18.745 0.132  1.480  0.488  1.307  CAA DOP 17 
1G7 CBA CBA C 0 1 N N N 5.828  18.560 -0.678 1.853  1.089  -0.050 CBA DOP 18 
1G7 CGA CGA C 0 1 Y N N 6.065  18.690 -2.181 3.277  0.726  -0.385 CGA DOP 19 
1G7 CD1 CD1 C 0 1 Y N N 6.072  19.894 -2.860 3.547  -0.436 -1.084 CD1 DOP 20 
1G7 CE1 CE1 C 0 1 Y N N 6.287  20.071 -4.229 4.851  -0.770 -1.393 CE1 DOP 21 
1G7 CZA CZA C 0 1 Y N N 6.546  18.893 -4.989 5.891  0.061  -1.000 CZA DOP 22 
1G7 OHA OHA O 0 1 N N N 6.760  19.004 -6.321 7.175  -0.268 -1.298 OHA DOP 23 
1G7 CE2 CE2 C 0 1 Y N N 6.558  17.660 -4.310 5.617  1.227  -0.299 CE2 DOP 24 
1G7 CD2 CD2 C 0 1 Y N N 6.343  17.535 -2.937 4.310  1.559  0.002  CD2 DOP 25 
1G7 H1  H1  H 0 1 N N N 10.699 19.498 -0.785 -1.612 -1.797 1.565  H1  DOP 26 
1G7 H2  H2  H 0 1 N N N 9.940  20.464 -3.063 -0.767 -0.410 -1.013 H2  DOP 27 
1G7 H3  H3  H 0 1 N N N 8.801  19.081 -3.192 -1.259 -2.117 -0.902 H3  DOP 28 
1G7 H4  H4  H 0 1 N N N 9.640  16.748 -3.539 -2.378 1.372  -0.679 H4  DOP 29 
1G7 H5  H5  H 0 1 N N N 10.542 14.828 -4.180 -4.882 2.635  -1.737 H5  DOP 30 
1G7 H6  H6  H 0 1 N N N 14.883 16.426 -4.241 -7.145 0.448  -1.644 H6  DOP 31 
1G7 H7  H7  H 0 1 N N N 14.283 18.598 -3.728 -5.923 -2.053 -0.534 H7  DOP 32 
1G7 H8  H8  H 0 1 N N N 12.344 20.093 -3.137 -3.556 -2.719 -0.418 H8  DOP 33 
1G7 H9  H9  H 0 1 N N N 9.889  17.244 -1.023 -1.840 0.553  1.811  H9  DOP 34 
1G7 H10 H10 H 0 1 N N N 7.099  20.852 0.305  2.407  -1.397 1.273  H10 DOP 35 
1G7 H11 H11 H 0 1 N N N 6.851  18.619 1.194  2.194  0.831  2.056  H11 DOP 36 
1G7 H12 H12 H 0 1 N N N 5.101  19.325 -0.368 1.187  0.693  -0.817 H12 DOP 37 
1G7 H13 H13 H 0 1 N N N 5.420  17.560 -0.470 1.754  2.173  -0.007 H13 DOP 38 
1G7 H14 H14 H 0 1 N N N 5.894  20.784 -2.275 2.737  -1.082 -1.389 H14 DOP 39 
1G7 H15 H15 H 0 1 N N N 6.259  21.049 -4.687 5.062  -1.678 -1.938 H15 DOP 40 
1G7 H16 H16 H 0 1 N N N 6.709  19.918 -6.575 7.610  -0.806 -0.623 H16 DOP 41 
1G7 H17 H17 H 0 1 N N N 6.743  16.763 -4.882 6.424  1.875  0.007  H17 DOP 42 
1G7 H18 H18 H 0 1 N N N 6.389  16.567 -2.461 4.096  2.467  0.547  H18 DOP 43 
# 
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 
1G7 OHA CZA SING N N 1  
1G7 CZA CE2 DOUB Y N 2  
1G7 CZA CE1 SING Y N 3  
1G7 CE2 CD2 SING Y N 4  
1G7 OH4 CE4 SING N N 5  
1G7 OHB CZB SING N N 6  
1G7 CE1 CD1 DOUB Y N 7  
1G7 CZB CE4 DOUB Y N 8  
1G7 CZB CE3 SING Y N 9  
1G7 CE4 CD4 SING Y N 10 
1G7 CE3 CD3 DOUB Y N 11 
1G7 CD4 CGB DOUB Y N 12 
1G7 CD3 CGB SING Y N 13 
1G7 CGB CBB SING N N 14 
1G7 CD2 CGA DOUB Y N 15 
1G7 CD1 CGA SING Y N 16 
1G7 CBB CAB SING N N 17 
1G7 CGA CBA SING N N 18 
1G7 CAB NB  SING N N 19 
1G7 CAB CB  SING N N 20 
1G7 NB  CA  SING N N 21 
1G7 OB  CB  DOUB N N 22 
1G7 CBA CAA SING N N 23 
1G7 CB  NA  SING N N 24 
1G7 CA  OA  DOUB N N 25 
1G7 CA  CAA SING N N 26 
1G7 NA  CAA SING N N 27 
1G7 CAB H1  SING N N 28 
1G7 CBB H2  SING N N 29 
1G7 CBB H3  SING N N 30 
1G7 CD4 H4  SING N N 31 
1G7 OH4 H5  SING N N 32 
1G7 OHB H6  SING N N 33 
1G7 CE3 H7  SING N N 34 
1G7 CD3 H8  SING N N 35 
1G7 NB  H9  SING N N 36 
1G7 NA  H10 SING N N 37 
1G7 CAA H11 SING N N 38 
1G7 CBA H12 SING N N 39 
1G7 CBA H13 SING N N 40 
1G7 CD1 H14 SING N N 41 
1G7 CE1 H15 SING N N 42 
1G7 OHA H16 SING N N 43 
1G7 CE2 H17 SING N N 44 
1G7 CD2 H18 SING N N 45 
# 
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 
1G7 SMILES           ACDLabs              12.01 "O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3"                                                                                                                 
1G7 InChI            InChI                1.03  "InChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1" 
1G7 InChIKey         InChI                1.03  OCFXXSJPAMPFJD-KBPBESRZSA-N                                                                                                                                   
1G7 SMILES_CANONICAL CACTVS               3.370 "Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(O)c3)NC2=O)cc1"                                                                                                        
1G7 SMILES           CACTVS               3.370 "Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(O)c3)NC2=O)cc1"                                                                                                           
1G7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)O)O)O"                                                                                                       
1G7 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)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 
1G7 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione"                     
1G7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S)-3-[[3,4-bis(oxidanyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1G7 "Create component" 2013-01-22 RCSB 
1G7 "Initial release"  2013-05-01 RCSB 
# 
