data_C5A # _chem_comp.id C5A _chem_comp.name "(1S,3S)-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,3S-ACPD" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-16 _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 C5A _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 C5A N N N 0 1 N N N 19.229 -5.696 50.396 5.496 -1.257 -0.070 N C5A 1 C5A CA CA C 0 1 N N S 20.348 -4.707 50.392 4.217 -0.931 0.542 CA C5A 2 C5A C C C 0 1 N N N 20.324 -3.776 49.173 3.759 -2.201 1.206 C C5A 3 C5A O O O 0 1 N N N 19.708 -4.125 48.151 3.491 -2.316 2.393 O C5A 4 C5A OXT OXT O 0 1 N N N 20.910 -2.680 49.221 3.686 -3.212 0.307 OXT C5A 5 C5A CB1 CB1 C 0 1 N N N 21.622 -5.530 50.471 3.187 -0.434 -0.475 CB1 C5A 6 C5A CB2 CB2 C 0 1 N N N 20.240 -3.922 51.690 4.308 0.219 1.540 CB2 C5A 7 C5A CG2 CG2 C 0 1 N N N 21.192 -4.680 52.695 2.864 0.693 1.687 CG2 C5A 8 C5A CD CD C 0 1 N N S 21.635 -5.941 51.939 2.192 0.406 0.340 CD C5A 9 C5A CE CE C 0 1 N N N 23.015 -6.413 52.395 0.904 -0.336 0.526 CE C5A 10 C5A OZ1 OZ1 O 0 1 N N N 23.099 -7.314 53.257 0.796 -1.552 0.580 OZ1 C5A 11 C5A OZ2 OZ2 O 0 1 N N N 24.044 -5.906 51.904 -0.136 0.528 0.626 OZ2 C5A 12 C5A HN1 1HN H 0 1 N N N 18.982 -5.917 51.340 5.896 -0.603 -0.710 HN1 C5A 13 C5A HN2 2HN H 0 1 N N N 18.437 -5.305 49.927 5.832 -2.196 0.006 HN2 C5A 14 C5A HOXT HOXT H 0 0 N N N 20.795 -2.222 48.397 3.391 -4.051 0.721 HOXT C5A 15 C5A HB11 1HB1 H 0 0 N N N 21.596 -6.399 49.797 2.705 -1.253 -1.022 HB11 C5A 16 C5A HB12 2HB1 H 0 0 N N N 22.523 -4.983 50.156 3.669 0.220 -1.214 HB12 C5A 17 C5A HB21 1HB2 H 0 0 N N N 20.561 -2.879 51.550 4.919 1.038 1.139 HB21 C5A 18 C5A HB22 2HB2 H 0 0 N N N 19.205 -3.870 52.058 4.731 -0.076 2.507 HB22 C5A 19 C5A HG21 1HG2 H 0 0 N N N 22.057 -4.057 52.966 2.370 0.156 2.507 HG21 C5A 20 C5A HG22 2HG2 H 0 0 N N N 20.686 -4.922 53.641 2.828 1.760 1.934 HG22 C5A 21 C5A HD HD H 0 1 N N N 20.971 -6.798 52.128 1.952 1.335 -0.189 HD C5A 22 C5A HOZ2 HOZ2 H 0 0 N N N 24.812 -6.312 52.288 -0.990 0.061 0.746 HOZ2 C5A 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 C5A N CA SING N N 1 C5A CA C SING N N 2 C5A CA CB1 SING N N 3 C5A CA CB2 SING N N 4 C5A C O DOUB N N 5 C5A C OXT SING N N 6 C5A CB1 CD SING N N 7 C5A CB2 CG2 SING N N 8 C5A CG2 CD SING N N 9 C5A CD CE SING N N 10 C5A CE OZ1 DOUB N N 11 C5A CE OZ2 SING N N 12 C5A N HN1 SING N N 13 C5A N HN2 SING N N 14 C5A OXT HOXT SING N N 15 C5A CB1 HB11 SING N N 16 C5A CB1 HB12 SING N N 17 C5A CB2 HB21 SING N N 18 C5A CB2 HB22 SING N N 19 C5A CG2 HG21 SING N N 20 C5A CG2 HG22 SING N N 21 C5A CD HD SING N N 22 C5A 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 C5A SMILES ACDLabs 10.04 "O=C(O)C1(N)CC(C(=O)O)CC1" C5A SMILES_CANONICAL CACTVS 3.341 "N[C@]1(CC[C@@H](C1)C(O)=O)C(O)=O" C5A SMILES CACTVS 3.341 "N[C]1(CC[CH](C1)C(O)=O)C(O)=O" C5A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@](C[C@H]1C(=O)O)(C(=O)O)N" C5A SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(CC1C(=O)O)(C(=O)O)N" C5A 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-/m0/s1" C5A InChIKey InChI 1.03 YFYNOWXBIBKGHB-FFWSUHOLSA-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 C5A "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid" C5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,3S)-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 C5A "Create component" 2007-07-16 RCSB C5A "Modify descriptor" 2011-06-04 RCSB C5A "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C5A _pdbx_chem_comp_synonyms.name "1S,3S-ACPD" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##