data_1G4 # _chem_comp.id 1G4 _chem_comp.name "(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 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 312.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1G4 _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 4IPS _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 1G4 OB OB O 0 1 N N N 9.008 21.515 -0.669 0.097 -2.670 0.391 OB CTN 1 1G4 CB CB C 0 1 N N N 8.759 20.356 -0.726 0.079 -1.496 0.692 CB CTN 2 1G4 CAB CAB C 0 1 N N S 9.772 19.315 -1.158 -1.237 -0.770 0.680 CAB CTN 3 1G4 CBB CBB C 0 1 N N N 9.924 19.214 -2.753 -2.028 -1.173 -0.566 CBB CTN 4 1G4 CGB CGB C 0 1 Y N N 11.133 18.370 -3.106 -3.395 -0.542 -0.518 CGB CTN 5 1G4 CD4 CD4 C 0 1 Y N N 11.052 16.939 -3.215 -3.599 0.707 -1.075 CD4 CTN 6 1G4 CE4 CE4 C 0 1 Y N N 12.113 16.143 -3.480 -4.852 1.288 -1.032 CE4 CTN 7 1G4 CZB CZB C 0 1 Y N N 13.416 16.735 -3.682 -5.906 0.617 -0.430 CZB CTN 8 1G4 OHB OHB O 0 1 N N N 14.452 15.955 -3.902 -7.138 1.188 -0.383 OHB CTN 9 1G4 CE3 CE3 C 0 1 Y N N 13.550 18.167 -3.641 -5.699 -0.637 0.127 CE3 CTN 10 1G4 CD3 CD3 C 0 1 Y N N 12.384 19.003 -3.387 -4.446 -1.215 0.077 CD3 CTN 11 1G4 NB NB N 0 1 N N N 9.516 17.951 -0.585 -1.009 0.681 0.665 NB CTN 12 1G4 CA CA C 0 1 N N N 8.121 17.553 -0.754 -0.061 1.058 1.727 CA CTN 13 1G4 CAA CAA C 0 1 N N S 6.935 18.632 -0.441 1.322 0.515 1.366 CAA CTN 14 1G4 NA NA N 0 1 N N N 7.516 20.033 -0.401 1.230 -0.903 1.027 NA CTN 15 1G4 CBA CBA C 0 1 N N N 5.815 18.653 -1.594 1.877 1.292 0.170 CBA CTN 16 1G4 CGA CGA C 0 1 Y N N 5.374 17.285 -2.029 3.288 0.844 -0.110 CGA CTN 17 1G4 CD2 CD2 C 0 1 Y N N 4.635 16.493 -1.214 3.518 -0.206 -0.981 CD2 CTN 18 1G4 CE2 CE2 C 0 1 Y N N 4.174 15.161 -1.609 4.811 -0.619 -1.239 CE2 CTN 19 1G4 CZA CZA C 0 1 Y N N 4.499 14.725 -2.885 5.878 0.020 -0.625 CZA CTN 20 1G4 OHA OHA O 0 1 N N N 4.001 13.465 -3.156 7.150 -0.384 -0.878 OHA CTN 21 1G4 CE1 CE1 C 0 1 Y N N 5.248 15.457 -3.771 5.644 1.073 0.247 CE1 CTN 22 1G4 CD1 CD1 C 0 1 Y N N 5.665 16.741 -3.322 4.350 1.486 0.499 CD1 CTN 23 1G4 H1 H1 H 0 1 N N N 10.751 19.645 -0.781 -1.806 -1.037 1.571 H1 CTN 24 1G4 H2 H2 H 0 1 N N N 10.050 20.223 -3.172 -1.501 -0.831 -1.457 H2 CTN 25 1G4 H3 H3 H 0 1 N N N 9.020 18.751 -3.177 -2.129 -2.257 -0.597 H3 CTN 26 1G4 H4 H4 H 0 1 N N N 10.088 16.472 -3.077 -2.778 1.230 -1.544 H4 CTN 27 1G4 H5 H5 H 0 1 N N N 11.987 15.072 -3.540 -5.010 2.264 -1.467 H5 CTN 28 1G4 H6 H6 H 0 1 N N N 14.173 15.047 -3.893 -7.290 1.730 0.403 H6 CTN 29 1G4 H7 H7 H 0 1 N N N 14.516 18.623 -3.799 -6.518 -1.161 0.597 H7 CTN 30 1G4 H8 H8 H 0 1 N N N 12.463 20.080 -3.411 -4.284 -2.191 0.511 H8 CTN 31 1G4 H9 H9 H 0 1 N N N 10.102 17.288 -1.051 -0.679 0.986 -0.238 H9 CTN 32 1G4 H11 H11 H 0 1 N N N 8.002 17.241 -1.802 -0.018 2.144 1.810 H11 CTN 33 1G4 H12 H12 H 0 1 N N N 7.952 16.690 -0.093 -0.386 0.629 2.675 H12 CTN 34 1G4 H13 H13 H 0 1 N N N 6.465 18.380 0.521 1.992 0.637 2.217 H13 CTN 35 1G4 H14 H14 H 0 1 N N N 6.912 20.773 -0.105 2.039 -1.437 1.042 H14 CTN 36 1G4 H15 H15 H 0 1 N N N 6.225 19.180 -2.468 1.255 1.105 -0.705 H15 CTN 37 1G4 H16 H16 H 0 1 N N N 4.937 19.198 -1.216 1.872 2.359 0.397 H16 CTN 38 1G4 H17 H17 H 0 1 N N N 4.375 16.860 -0.232 2.687 -0.703 -1.458 H17 CTN 39 1G4 H18 H18 H 0 1 N N N 3.603 14.542 -0.933 4.990 -1.439 -1.918 H18 CTN 40 1G4 H19 H19 H 0 1 N N N 3.514 13.148 -2.404 7.565 0.068 -1.625 H19 CTN 41 1G4 H20 H20 H 0 1 N N N 5.506 15.081 -4.750 6.473 1.575 0.723 H20 CTN 42 1G4 H21 H21 H 0 1 N N N 6.242 17.348 -4.004 4.167 2.306 1.178 H21 CTN 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 1G4 OHB CZB SING N N 1 1G4 CE1 CD1 DOUB Y N 2 1G4 CE1 CZA SING Y N 3 1G4 CZB CE3 DOUB Y N 4 1G4 CZB CE4 SING Y N 5 1G4 CE3 CD3 SING Y N 6 1G4 CE4 CD4 DOUB Y N 7 1G4 CD3 CGB DOUB Y N 8 1G4 CD1 CGA SING Y N 9 1G4 CD4 CGB SING Y N 10 1G4 OHA CZA SING N N 11 1G4 CGB CBB SING N N 12 1G4 CZA CE2 DOUB Y N 13 1G4 CBB CAB SING N N 14 1G4 CGA CBA SING N N 15 1G4 CGA CD2 DOUB Y N 16 1G4 CE2 CD2 SING Y N 17 1G4 CBA CAA SING N N 18 1G4 CAB CB SING N N 19 1G4 CAB NB SING N N 20 1G4 CA NB SING N N 21 1G4 CA CAA SING N N 22 1G4 CB OB DOUB N N 23 1G4 CB NA SING N N 24 1G4 CAA NA SING N N 25 1G4 CAB H1 SING N N 26 1G4 CBB H2 SING N N 27 1G4 CBB H3 SING N N 28 1G4 CD4 H4 SING N N 29 1G4 CE4 H5 SING N N 30 1G4 OHB H6 SING N N 31 1G4 CE3 H7 SING N N 32 1G4 CD3 H8 SING N N 33 1G4 NB H9 SING N N 34 1G4 CA H11 SING N N 35 1G4 CA H12 SING N N 36 1G4 CAA H13 SING N N 37 1G4 NA H14 SING N N 38 1G4 CBA H15 SING N N 39 1G4 CBA H16 SING N N 40 1G4 CD2 H17 SING N N 41 1G4 CE2 H18 SING N N 42 1G4 OHA H19 SING N N 43 1G4 CE1 H20 SING N N 44 1G4 CD1 H21 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 1G4 SMILES ACDLabs 12.01 "O=C2NC(Cc1ccc(O)cc1)CNC2Cc3ccc(O)cc3" 1G4 InChI InChI 1.03 "InChI=1S/C18H20N2O3/c21-15-5-1-12(2-6-15)9-14-11-19-17(18(23)20-14)10-13-3-7-16(22)8-4-13/h1-8,14,17,19,21-22H,9-11H2,(H,20,23)/t14-,17-/m0/s1" 1G4 InChIKey InChI 1.03 WZUSPDRVLVOBKD-YOEHRIQHSA-N 1G4 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(C[C@H]2CN[C@@H](Cc3ccc(O)cc3)C(=O)N2)cc1" 1G4 SMILES CACTVS 3.370 "Oc1ccc(C[CH]2CN[CH](Cc3ccc(O)cc3)C(=O)N2)cc1" 1G4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[C@H]2CN[C@H](C(=O)N2)Cc3ccc(cc3)O)O" 1G4 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CC2CNC(C(=O)N2)Cc3ccc(cc3)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 1G4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one" 1G4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1G4 "Create component" 2013-01-22 RCSB 1G4 "Initial release" 2013-05-01 RCSB #