data_ECD # _chem_comp.id ECD _chem_comp.name "(4R)-4-(2-carboxyethyl)imidazolidin-2-iminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-03-19 _chem_comp.pdbx_modified_date 2013-06-28 _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 158.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECD _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 4JME _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 ECD O01 O01 O 0 1 N N N 22.775 -39.718 26.148 -3.954 0.916 -0.209 O01 ECD 1 ECD C02 C02 C 0 1 N N N 23.824 -40.297 25.790 -2.914 0.134 0.124 C02 ECD 2 ECD O03 O03 O 0 1 N N N 23.845 -41.546 25.642 -3.033 -0.686 1.004 O03 ECD 3 ECD C04 C04 C 0 1 N N N 25.041 -39.474 25.523 -1.599 0.280 -0.597 C04 ECD 4 ECD C06 C06 C 0 1 N N N 25.627 -38.685 26.672 -0.592 -0.720 -0.028 C06 ECD 5 ECD C07 C07 C 0 1 N N R 25.828 -39.404 27.981 0.743 -0.572 -0.761 C07 ECD 6 ECD C08 C08 C 0 1 N N N 25.388 -38.406 29.119 1.763 -1.597 -0.232 C08 ECD 7 ECD N09 N09 N 0 1 N N N 26.634 -38.107 29.816 2.856 -0.782 0.315 N09 ECD 8 ECD C10 C10 C 0 1 N N N 27.693 -38.798 29.292 2.553 0.541 0.148 C10 ECD 9 ECD N11 N11 N 1 1 N N N 28.938 -38.739 29.728 3.331 1.514 0.534 N11 ECD 10 ECD N12 N12 N 0 1 N N N 27.252 -39.557 28.242 1.347 0.735 -0.467 N12 ECD 11 ECD HO01 HO01 H 0 0 N N N 22.084 -40.359 26.267 -4.776 0.785 0.282 HO01 ECD 12 ECD H04 H04 H 0 1 N N N 25.824 -40.156 25.160 -1.745 0.086 -1.660 H04 ECD 13 ECD H04A H04A H 0 0 N N N 24.784 -38.756 24.730 -1.221 1.294 -0.462 H04A ECD 14 ECD H06 H06 H 0 1 N N N 26.609 -38.311 26.347 -0.447 -0.525 1.034 H06 ECD 15 ECD H06A H06A H 0 0 N N N 24.956 -37.835 26.863 -0.970 -1.734 -0.164 H06A ECD 16 ECD H07 H07 H 0 1 N N N 25.269 -40.350 28.034 0.602 -0.692 -1.835 H07 ECD 17 ECD H08 H08 H 0 1 N N N 24.948 -37.493 28.692 1.315 -2.209 0.551 H08 ECD 18 ECD HN11 HN11 H 0 0 N N N 29.651 -39.280 29.281 4.177 1.316 0.966 HN11 ECD 19 ECD HN1A HN1A H 0 0 N N N 29.168 -38.154 30.505 3.064 2.435 0.389 HN1A ECD 20 ECD H08A H08A H 0 0 N N N 24.663 -38.879 29.797 2.127 -2.225 -1.046 H08A ECD 21 ECD HN09 HN09 H 0 0 N N N 26.706 -37.472 30.585 3.662 -1.127 0.729 HN09 ECD 22 ECD HN12 HN12 H 0 0 N N N 27.848 -40.156 27.708 0.954 1.597 -0.676 HN12 ECD 23 # 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 ECD C02 O01 SING N N 1 ECD O01 HO01 SING N N 2 ECD C04 C02 SING N N 3 ECD O03 C02 DOUB N N 4 ECD C04 C06 SING N N 5 ECD C04 H04 SING N N 6 ECD C04 H04A SING N N 7 ECD C06 C07 SING N N 8 ECD C06 H06 SING N N 9 ECD C06 H06A SING N N 10 ECD C07 N12 SING N N 11 ECD C07 C08 SING N N 12 ECD C07 H07 SING N N 13 ECD C08 N09 SING N N 14 ECD C08 H08 SING N N 15 ECD C10 N09 SING N N 16 ECD N12 C10 SING N N 17 ECD C10 N11 DOUB N N 18 ECD N11 HN11 SING N N 19 ECD N11 HN1A SING N N 20 ECD C08 H08A SING N N 21 ECD N09 HN09 SING N N 22 ECD N12 HN12 SING N N 23 # 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 ECD SMILES ACDLabs 12.01 "O=C(O)CCC1NC(/NC1)=[NH2+]" ECD InChI InChI 1.03 "InChI=1S/C6H11N3O2/c7-6-8-3-4(9-6)1-2-5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9)/p+1/t4-/m1/s1" ECD InChIKey InChI 1.03 XWJJYUBXTJRSEQ-SCSAIBSYSA-O ECD SMILES_CANONICAL CACTVS 3.370 "OC(=O)CC[C@@H]1CNC(=[NH2+])N1" ECD SMILES CACTVS 3.370 "OC(=O)CC[CH]1CNC(=[NH2+])N1" ECD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H](NC(=[NH2+])N1)CCC(=O)O" ECD SMILES "OpenEye OEToolkits" 1.7.6 "C1C(NC(=[NH2+])N1)CCC(=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 ECD "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-(2-carboxyethyl)imidazolidin-2-iminium" ECD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(4R)-4-(3-hydroxy-3-oxopropyl)imidazolidin-2-ylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ECD "Create component" 2013-03-19 RCSB ECD "Initial release" 2013-07-03 RCSB #