data_1G9 # _chem_comp.id 1G9 _chem_comp.name "(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O3" _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 234.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1G9 _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 4IQ7 _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 1G9 OB OB O 0 1 N N N 8.950 21.789 -0.551 2.377 -2.622 0.327 OB CYA 1 1G9 CB CB C 0 1 N N N 8.508 20.696 -0.666 2.248 -1.417 0.269 CB CYA 2 1G9 NA NA N 0 1 N N N 7.155 20.469 -0.382 3.322 -0.670 -0.006 NA CYA 3 1G9 CAA CAA C 0 1 N N S 6.509 19.148 -0.479 3.271 0.782 -0.099 CAA CYA 4 1G9 CBA CBA C 0 1 N N N 5.616 19.175 -1.714 3.236 1.189 -1.574 CBA CYA 5 1G9 CAB CAB C 0 1 N N S 9.479 19.573 -1.139 0.890 -0.827 0.503 CAB CYA 6 1G9 NB NB N 0 1 N N N 8.864 18.309 -0.805 0.979 0.584 0.854 NB CYA 7 1G9 CA CA C 0 1 N N N 7.598 18.016 -0.520 2.057 1.330 0.589 CA CYA 8 1G9 OA OA O 0 1 N N N 7.412 16.811 -0.308 2.050 2.499 0.913 OA CYA 9 1G9 CBB CBB C 0 1 N N N 9.838 19.700 -2.441 0.054 -0.975 -0.770 CBB CYA 10 1G9 CGB CGB C 0 1 Y N N 10.930 18.662 -2.887 -1.362 -0.538 -0.495 CGB CYA 11 1G9 CD4 CD4 C 0 1 Y N N 10.697 17.211 -3.067 -1.726 0.782 -0.685 CD4 CYA 12 1G9 CE4 CE4 C 0 1 Y N N 11.762 16.278 -3.429 -3.023 1.185 -0.433 CE4 CYA 13 1G9 CZB CZB C 0 1 Y N N 13.103 16.784 -3.630 -3.961 0.264 0.011 CZB CYA 14 1G9 OHB OHB O 0 1 N N N 14.136 15.959 -3.970 -5.236 0.659 0.264 OHB CYA 15 1G9 CE3 CE3 C 0 1 Y N N 13.354 18.193 -3.474 -3.593 -1.061 0.201 CE3 CYA 16 1G9 CD3 CD3 C 0 1 Y N N 12.275 19.104 -3.140 -2.296 -1.459 -0.058 CD3 CYA 17 1G9 H1 H1 H 0 1 N N N 6.596 21.248 -0.097 4.172 -1.115 -0.149 H1 CYA 18 1G9 H2 H2 H 0 1 N N N 5.879 18.984 0.408 4.164 1.201 0.365 H2 CYA 19 1G9 H3 H3 H 0 1 N N N 4.881 19.988 -1.618 2.353 0.760 -2.048 H3 CYA 20 1G9 H4 H4 H 0 1 N N N 6.233 19.343 -2.609 3.198 2.275 -1.651 H4 CYA 21 1G9 H5 H5 H 0 1 N N N 5.090 18.214 -1.807 4.132 0.820 -2.074 H5 CYA 22 1G9 H6 H6 H 0 1 N N N 10.382 19.671 -0.518 0.401 -1.367 1.314 H6 CYA 23 1G9 H7 H7 H 0 1 N N N 9.490 17.530 -0.785 0.224 0.999 1.300 H7 CYA 24 1G9 H8 H8 H 0 1 N N N 10.235 20.714 -2.597 0.479 -0.354 -1.558 H8 CYA 25 1G9 H9 H9 H 0 1 N N N 8.944 19.557 -3.066 0.057 -2.018 -1.088 H9 CYA 26 1G9 H10 H10 H 0 1 N N N 9.698 16.826 -2.925 -0.996 1.499 -1.031 H10 CYA 27 1G9 H11 H11 H 0 1 N N N 11.551 15.225 -3.545 -3.307 2.216 -0.581 H11 CYA 28 1G9 H12 H12 H 0 1 N N N 13.820 15.066 -4.036 -5.384 0.954 1.173 H12 CYA 29 1G9 H13 H13 H 0 1 N N N 14.355 18.576 -3.607 -4.321 -1.779 0.547 H13 CYA 30 1G9 H14 H14 H 0 1 N N N 12.491 20.160 -3.079 -2.009 -2.490 0.090 H14 CYA 31 # 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 1G9 OHB CZB SING N N 1 1G9 CZB CE3 DOUB Y N 2 1G9 CZB CE4 SING Y N 3 1G9 CE3 CD3 SING Y N 4 1G9 CE4 CD4 DOUB Y N 5 1G9 CD3 CGB DOUB Y N 6 1G9 CD4 CGB SING Y N 7 1G9 CGB CBB SING N N 8 1G9 CBB CAB SING N N 9 1G9 CBA CAA SING N N 10 1G9 CAB NB SING N N 11 1G9 CAB CB SING N N 12 1G9 NB CA SING N N 13 1G9 CB OB DOUB N N 14 1G9 CB NA SING N N 15 1G9 CA CAA SING N N 16 1G9 CA OA DOUB N N 17 1G9 CAA NA SING N N 18 1G9 NA H1 SING N N 19 1G9 CAA H2 SING N N 20 1G9 CBA H3 SING N N 21 1G9 CBA H4 SING N N 22 1G9 CBA H5 SING N N 23 1G9 CAB H6 SING N N 24 1G9 NB H7 SING N N 25 1G9 CBB H8 SING N N 26 1G9 CBB H9 SING N N 27 1G9 CD4 H10 SING N N 28 1G9 CE4 H11 SING N N 29 1G9 OHB H12 SING N N 30 1G9 CE3 H13 SING N N 31 1G9 CD3 H14 SING N N 32 # 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 1G9 SMILES ACDLabs 12.01 "O=C1NC(C(=O)NC1C)Cc2ccc(O)cc2" 1G9 InChI InChI 1.03 "InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1" 1G9 InChIKey InChI 1.03 MFUNIDMQFPXVGU-XVKPBYJWSA-N 1G9 SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O" 1G9 SMILES CACTVS 3.370 "C[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC1=O" 1G9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O" 1G9 SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(C(=O)N1)Cc2ccc(cc2)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 1G9 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione" 1G9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-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 1G9 "Create component" 2013-01-22 RCSB 1G9 "Initial release" 2013-05-01 RCSB #