data_CDX # _chem_comp.id CDX _chem_comp.name "(S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ICRF-187 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 268.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CDX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 CDX OAO OAO O 0 1 N N N 28.238 36.237 35.557 -2.538 -0.457 3.208 OAO CDX 1 CDX CAP CAP C 0 1 N N N 27.474 36.047 34.639 -1.356 -0.242 3.048 CAP CDX 2 CDX NAI NAI N 0 1 N N N 26.919 37.027 33.903 -0.446 -0.933 3.761 NAI CDX 3 CDX CAC CAC C 0 1 N N N 26.075 36.809 32.883 0.868 -0.698 3.595 CAC CDX 4 CDX OAB OAB O 0 1 N N N 25.590 37.715 32.244 1.680 -1.321 4.245 OAB CDX 5 CDX CAD CAD C 0 1 N N N 25.758 35.371 32.517 1.335 0.336 2.605 CAD CDX 6 CDX CAQ CAQ C 0 1 N N N 27.132 34.636 34.274 -0.910 0.796 2.053 CAQ CDX 7 CDX NAJ NAJ N 0 1 N N N 26.983 34.632 32.825 0.387 0.408 1.485 NAJ CDX 8 CDX CAK CAK C 0 1 N N N 27.004 33.258 32.353 0.825 1.522 0.633 CAK CDX 9 CDX CAL CAL C 0 1 N N R 28.466 32.907 32.072 -0.123 1.654 -0.559 CAL CDX 10 CDX CAE CAE C 0 1 N N N 29.376 33.044 33.289 0.332 2.814 -1.446 CAE CDX 11 CDX NAM NAM N 0 1 N N N 28.584 31.557 31.504 -0.110 0.408 -1.336 NAM CDX 12 CDX CAR CAR C 0 1 N N N 29.048 30.493 32.399 1.151 0.392 -2.087 CAR CDX 13 CDX CAS CAS C 0 1 N N N 29.584 29.468 31.418 1.173 -0.794 -3.014 CAS CDX 14 CDX OAT OAT O 0 1 N N N 30.567 28.812 31.703 2.226 -1.329 -3.286 OAT CDX 15 CDX NAN NAN N 0 1 N N N 28.945 29.357 30.230 0.026 -1.262 -3.542 NAN CDX 16 CDX CAG CAG C 0 1 N N N 27.853 30.072 29.885 -1.148 -0.671 -3.251 CAG CDX 17 CDX CAF CAF C 0 1 N N N 27.352 31.073 30.890 -1.190 0.516 -2.325 CAF CDX 18 CDX OAH OAH O 0 1 N N N 27.279 29.966 28.818 -2.175 -1.096 -3.735 OAH CDX 19 CDX HAI HAI H 0 1 N N N 27.152 37.993 34.132 -0.740 -1.604 4.398 HAI CDX 20 CDX HAD1 1HAD H 0 0 N N N 24.846 34.966 33.015 2.320 0.060 2.229 HAD1 CDX 21 CDX HAD2 2HAD H 0 0 N N N 25.398 35.237 31.470 1.392 1.307 3.095 HAD2 CDX 22 CDX HAQ1 1HAQ H 0 0 N N N 27.865 33.885 34.650 -0.815 1.760 2.553 HAQ1 CDX 23 CDX HAQ2 2HAQ H 0 0 N N N 26.243 34.235 34.816 -1.647 0.873 1.253 HAQ2 CDX 24 CDX HAK1 1HAK H 0 0 N N N 26.508 32.545 33.053 1.835 1.328 0.274 HAK1 CDX 25 CDX HAK2 2HAK H 0 0 N N N 26.335 33.084 31.478 0.815 2.446 1.210 HAK2 CDX 26 CDX HAL HAL H 0 1 N N N 28.815 33.658 31.326 -1.134 1.848 -0.199 HAL CDX 27 CDX HAE1 1HAE H 0 0 N N N 30.441 32.788 33.084 1.385 2.688 -1.696 HAE1 CDX 28 CDX HAE2 2HAE H 0 0 N N N 29.294 34.065 33.727 -0.259 2.826 -2.362 HAE2 CDX 29 CDX HAE3 3HAE H 0 0 N N N 28.984 32.442 34.142 0.195 3.755 -0.913 HAE3 CDX 30 CDX HAR1 1HAR H 0 0 N N N 29.769 30.817 33.184 1.240 1.310 -2.669 HAR1 CDX 31 CDX HAR2 2HAR H 0 0 N N N 28.282 30.108 33.112 1.987 0.323 -1.389 HAR2 CDX 32 CDX HAN HAN H 0 1 N N N 29.310 28.690 29.549 0.046 -2.029 -4.136 HAN CDX 33 CDX HAF1 1HAF H 0 0 N N N 26.596 30.676 31.608 -2.151 0.543 -1.812 HAF1 CDX 34 CDX HAF2 2HAF H 0 0 N N N 26.695 31.869 30.468 -1.062 1.431 -2.904 HAF2 CDX 35 # # 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 CDX OAO CAP DOUB N N 1 CDX CAP NAI SING N N 2 CDX CAP CAQ SING N N 3 CDX NAI CAC SING N N 4 CDX NAI HAI SING N N 5 CDX CAC OAB DOUB N N 6 CDX CAC CAD SING N N 7 CDX CAD NAJ SING N N 8 CDX CAD HAD1 SING N N 9 CDX CAD HAD2 SING N N 10 CDX CAQ NAJ SING N N 11 CDX CAQ HAQ1 SING N N 12 CDX CAQ HAQ2 SING N N 13 CDX NAJ CAK SING N N 14 CDX CAK CAL SING N N 15 CDX CAK HAK1 SING N N 16 CDX CAK HAK2 SING N N 17 CDX CAL CAE SING N N 18 CDX CAL NAM SING N N 19 CDX CAL HAL SING N N 20 CDX CAE HAE1 SING N N 21 CDX CAE HAE2 SING N N 22 CDX CAE HAE3 SING N N 23 CDX NAM CAR SING N N 24 CDX NAM CAF SING N N 25 CDX CAR CAS SING N N 26 CDX CAR HAR1 SING N N 27 CDX CAR HAR2 SING N N 28 CDX CAS OAT DOUB N N 29 CDX CAS NAN SING N N 30 CDX NAN CAG SING N N 31 CDX NAN HAN SING N N 32 CDX CAG CAF SING N N 33 CDX CAG OAH DOUB N N 34 CDX CAF HAF1 SING N N 35 CDX CAF HAF2 SING N N 36 # # 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 CDX SMILES ACDLabs 10.04 "O=C2NC(=O)CN(CC(N1CC(=O)NC(=O)C1)C)C2" CDX SMILES_CANONICAL CACTVS 3.341 "C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2" CDX SMILES CACTVS 3.341 "C[CH](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2" CDX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2" CDX SMILES "OpenEye OEToolkits" 1.5.0 "CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2" CDX InChI InChI 1.03 "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m1/s1" CDX InChIKey InChI 1.03 BMKDZUISNHGIBY-SSDOTTSWSA-N # # 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 CDX "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-(2R)-propane-1,2-diyldipiperazine-2,6-dione" CDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2R)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-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 CDX "Create component" 2003-07-25 RCSB CDX "Modify descriptor" 2011-06-04 RCSB CDX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CDX _pdbx_chem_comp_synonyms.name ICRF-187 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##