data_XLX # _chem_comp.id XLX _chem_comp.name "4,4'-(ethylenediimino)bis[4-oxobutyrate]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,2-bis(maleimido)ethane, hydrolyzed open form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-06 _chem_comp.pdbx_modified_date 2021-03-13 _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 274.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XLX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4G37 _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 XLX O13 O13 O 0 1 N N N 26.249 -90.739 12.069 2.578 -1.250 0.010 O13 XLX 1 XLX C12 C12 C 0 1 N N N 26.774 -91.792 12.386 2.493 -0.040 0.010 C12 XLX 2 XLX C11 C11 C 0 1 N N N 27.751 -91.879 13.534 3.743 0.803 0.005 C11 XLX 3 XLX N8 N8 N 0 1 N N N 26.508 -92.911 11.711 1.282 0.551 0.008 N8 XLX 4 XLX C7 C7 C 0 1 N N N 27.097 -94.192 12.046 0.067 -0.268 0.006 C7 XLX 5 XLX C6 C6 C 0 1 N N N 26.111 -95.017 12.864 -1.162 0.642 0.004 C6 XLX 6 XLX N1 N1 N 0 1 N N N 24.832 -95.150 12.181 -2.377 -0.177 0.003 N1 XLX 7 XLX C2 C2 C 0 1 N N N 23.739 -95.688 12.739 -3.588 0.414 0.001 C2 XLX 8 XLX O15 O15 O 0 1 N N N 22.679 -95.792 12.134 -3.673 1.624 -0.000 O15 XLX 9 XLX C3 C3 C 0 1 N N N 23.871 -96.154 14.162 -4.837 -0.429 -0.001 C3 XLX 10 XLX H1 H1 H 0 1 N N N 27.430 -92.390 14.454 3.753 1.431 -0.886 H1 XLX 11 XLX H2 H2 H 0 1 N N N 28.794 -92.146 13.311 3.759 1.432 0.894 H2 XLX 12 XLX H4 H4 H 0 1 N N N 25.874 -92.864 10.939 1.214 1.518 0.007 H4 XLX 13 XLX H5 H5 H 0 1 N N N 27.346 -94.732 11.121 0.055 -0.898 -0.883 H5 XLX 14 XLX H6 H6 H 0 1 N N N 28.013 -94.030 12.633 0.052 -0.897 0.897 H6 XLX 15 XLX H7 H7 H 0 1 N N N 26.534 -96.019 13.029 -1.150 1.272 0.894 H7 XLX 16 XLX H8 H8 H 0 1 N N N 25.949 -94.523 13.833 -1.147 1.271 -0.886 H8 XLX 17 XLX H9 H9 H 0 1 N N N 24.765 -94.820 11.239 -2.309 -1.145 0.003 H9 XLX 18 XLX H10 H10 H 0 1 N N N 23.121 -96.842 14.578 -4.850 -1.058 -0.891 H10 XLX 19 XLX H11 H11 H 0 1 N N N 24.865 -96.413 14.557 -4.853 -1.057 0.890 H11 XLX 20 XLX C1 C1 C 0 1 N N N ? ? ? -6.067 0.482 -0.003 C1 XLX 21 XLX C4 C4 C 0 1 N N N ? ? ? -7.316 -0.361 -0.004 C4 XLX 22 XLX O2 O2 O 0 1 N N N ? ? ? -7.232 -1.566 -0.004 O2 XLX 23 XLX O1 O1 O 0 1 N N N ? ? ? -8.523 0.228 -0.007 O1 XLX 24 XLX C9 C9 C 0 1 N N N ? ? ? 4.972 -0.108 0.002 C9 XLX 25 XLX C10 C10 C 0 1 N N N ? ? ? 6.240 0.747 -0.003 C10 XLX 26 XLX C13 C13 C 0 1 N N N ? ? ? 7.451 -0.150 -0.007 C13 XLX 27 XLX O4 O4 O 0 1 N N N ? ? ? 8.683 0.385 -0.011 O4 XLX 28 XLX O3 O3 O 0 1 N N N ? ? ? 7.314 -1.350 -0.005 O3 XLX 29 XLX H3 H3 H 0 1 N N N ? ? ? -6.054 1.112 0.887 H3 XLX 30 XLX H12 H12 H 0 1 N N N ? ? ? -6.052 1.111 -0.893 H12 XLX 31 XLX H13 H13 H 0 1 N N N ? ? ? -9.295 -0.354 -0.007 H13 XLX 32 XLX H14 H14 H 0 1 N N N ? ? ? 4.961 -0.737 0.892 H14 XLX 33 XLX H15 H15 H 0 1 N N N ? ? ? 4.955 -0.738 -0.888 H15 XLX 34 XLX H16 H16 H 0 1 N N N ? ? ? 6.251 1.376 -0.894 H16 XLX 35 XLX H17 H17 H 0 1 N N N ? ? ? 6.257 1.377 0.886 H17 XLX 36 XLX H18 H18 H 0 1 N N N ? ? ? 9.428 -0.231 -0.013 H18 XLX 37 # # 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 XLX O13 C12 DOUB N N 1 XLX C12 C11 SING N N 2 XLX C11 H1 SING N N 3 XLX C11 H2 SING N N 4 XLX C11 C9 SING N N 5 XLX N8 C7 SING N N 6 XLX N8 C12 SING N N 7 XLX N8 H4 SING N N 8 XLX C7 C6 SING N N 9 XLX C7 H5 SING N N 10 XLX C7 H6 SING N N 11 XLX C6 H7 SING N N 12 XLX C6 H8 SING N N 13 XLX N1 C2 SING N N 14 XLX N1 C6 SING N N 15 XLX N1 H9 SING N N 16 XLX C2 C3 SING N N 17 XLX O15 C2 DOUB N N 18 XLX C3 H10 SING N N 19 XLX C3 H11 SING N N 20 XLX C3 C1 SING N N 21 XLX C1 C4 SING N N 22 XLX C1 H3 SING N N 23 XLX C1 H12 SING N N 24 XLX C4 O2 DOUB N N 25 XLX C4 O1 SING N N 26 XLX O1 H13 SING N N 27 XLX C9 C10 SING N N 28 XLX C9 H14 SING N N 29 XLX C9 H15 SING N N 30 XLX C10 C13 SING N N 31 XLX C10 H16 SING N N 32 XLX C10 H17 SING N N 33 XLX C13 O4 SING N N 34 XLX C13 O3 DOUB N N 35 XLX O4 H18 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 XLX SMILES ACDLabs 12.01 "O=C(NCCNC(=O)CCC(=O)O)CCCC(=O)O" XLX InChI InChI 1.03 "InChI=1S/C11H18N2O6/c14-8(2-1-3-10(16)17)12-6-7-13-9(15)4-5-11(18)19/h1-7H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19)" XLX InChIKey InChI 1.03 JUHMDCQKNGDTCV-UHFFFAOYSA-N XLX SMILES_CANONICAL CACTVS 3.370 "OC(=O)CCCC(=O)NCCNC(=O)CCC(O)=O" XLX SMILES CACTVS 3.370 "OC(=O)CCCC(=O)NCCNC(=O)CCC(O)=O" XLX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O" XLX SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=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 XLX "SYSTEMATIC NAME" ACDLabs 12.01 "5-({2-[(3-carboxypropanoyl)amino]ethyl}amino)-5-oxopentanoic acid" XLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-oxidanylidene-5-[2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]ethylamino]pentanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XLX "Create component" 2012-08-06 RCSB XLX "Modify name" 2012-08-08 RCSB XLX "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XLX _pdbx_chem_comp_synonyms.name "1,2-bis(maleimido)ethane, hydrolyzed open form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? 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