data_C5B # _chem_comp.id C5B _chem_comp.name "(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1S,3R-ACPD" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-26 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 173.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C5B _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 C5B N N N 0 1 N N N 19.136 -5.747 50.682 -3.022 3.998 -2.284 N C5B 1 C5B CA CA C 0 1 N N S 20.300 -4.826 50.628 -2.556 2.653 -2.581 CA C5B 2 C5B C C C 0 1 N N N 20.340 -3.961 49.365 -3.636 2.012 -3.414 C C5B 3 C5B O O O 0 1 N N N 19.655 -4.284 48.372 -4.282 1.027 -3.089 O C5B 4 C5B OXT OXT O 0 1 N N N 21.063 -2.948 49.341 -3.796 2.677 -4.584 OXT C5B 5 C5B CB1 CB1 C 0 1 N N N 21.530 -5.710 50.742 -2.277 1.838 -1.316 CB1 C5B 6 C5B CB2 CB2 C 0 1 N N N 20.215 -3.953 51.877 -1.219 2.649 -3.314 CB2 C5B 7 C5B CG2 CG2 C 0 1 N N N 21.369 -4.419 52.772 -0.708 1.225 -3.111 CG2 C5B 8 C5B CD CD C 0 1 N N R 22.373 -5.027 51.803 -1.207 0.812 -1.723 CD C5B 9 C5B CE CE C 0 1 N N N 23.275 -6.033 52.495 -0.083 0.814 -0.733 CE C5B 10 C5B OZ1 OZ1 O 0 1 N N N 24.472 -5.734 52.704 0.902 1.534 -0.792 OZ1 C5B 11 C5B OZ2 OZ2 O 0 1 N N N 22.811 -7.141 52.839 -0.304 -0.099 0.244 OZ2 C5B 12 C5B HN1 1HN H 0 1 N N N 18.918 -5.954 51.636 -2.342 4.719 -2.161 HN1 C5B 13 C5B HN2 2HN H 0 1 N N N 18.347 -5.313 50.247 -3.977 4.120 -2.014 HN2 C5B 14 C5B HOXT HOXT H 0 0 N N N 20.986 -2.524 48.495 -4.495 2.273 -5.142 HOXT C5B 15 C5B HB11 1HB1 H 0 0 N N N 21.261 -6.734 51.041 -3.176 1.333 -0.943 HB11 C5B 16 C5B HB12 2HB1 H 0 0 N N N 22.062 -5.818 49.785 -1.909 2.482 -0.506 HB12 C5B 17 C5B HB21 1HB2 H 0 0 N N N 20.322 -2.889 51.620 -0.516 3.358 -2.856 HB21 C5B 18 C5B HB22 2HB2 H 0 0 N N N 19.242 -4.051 52.380 -1.304 2.894 -4.378 HB22 C5B 19 C5B HG21 1HG2 H 0 0 N N N 21.809 -3.577 53.326 -1.148 0.565 -3.869 HG21 C5B 20 C5B HG22 2HG2 H 0 0 N N N 21.041 -5.136 53.539 0.380 1.171 -3.220 HG22 C5B 21 C5B HD HD H 0 1 N N N 23.040 -4.261 51.381 -1.617 -0.204 -1.746 HD C5B 22 C5B HOZ2 HOZ2 H 0 0 N N N 23.494 -7.656 53.252 0.423 -0.115 0.902 HOZ2 C5B 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 C5B N CA SING N N 1 C5B N HN1 SING N N 2 C5B N HN2 SING N N 3 C5B CA C SING N N 4 C5B CA CB1 SING N N 5 C5B CA CB2 SING N N 6 C5B C O DOUB N N 7 C5B C OXT SING N N 8 C5B OXT HOXT SING N N 9 C5B CB1 CD SING N N 10 C5B CB1 HB11 SING N N 11 C5B CB1 HB12 SING N N 12 C5B CB2 CG2 SING N N 13 C5B CB2 HB21 SING N N 14 C5B CB2 HB22 SING N N 15 C5B CG2 CD SING N N 16 C5B CG2 HG21 SING N N 17 C5B CG2 HG22 SING N N 18 C5B CD CE SING N N 19 C5B CD HD SING N N 20 C5B CE OZ1 DOUB N N 21 C5B CE OZ2 SING N N 22 C5B OZ2 HOZ2 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 C5B SMILES ACDLabs 10.04 "O=C(O)C1(N)CC(C(=O)O)CC1" C5B SMILES_CANONICAL CACTVS 3.341 "N[C@]1(CC[C@H](C1)C(O)=O)C(O)=O" C5B SMILES CACTVS 3.341 "N[C]1(CC[CH](C1)C(O)=O)C(O)=O" C5B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N" C5B SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(CC1C(=O)O)(C(=O)O)N" C5B InChI InChI 1.03 "InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1" C5B InChIKey InChI 1.03 YFYNOWXBIBKGHB-FBCQKBJTSA-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 C5B "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid" C5B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,3R)-1-aminocyclopentane-1,3-dicarboxylic 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 C5B "Create component" 2006-12-26 RCSB C5B "Modify descriptor" 2011-06-04 RCSB C5B "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C5B _pdbx_chem_comp_synonyms.name "1S,3R-ACPD" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##