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 #