data_P0A # _chem_comp.id P0A _chem_comp.name "(2R)-2-aminoheptanedioic acid" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-20 _chem_comp.pdbx_modified_date 2012-01-20 _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 175.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0A _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 3R5A _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 P0A C C C 0 1 N N N 18.163 6.042 17.237 3.509 0.343 0.017 C P0A 1 P0A N N N 0 1 N N N 19.244 4.008 16.396 2.380 -1.794 -0.234 N P0A 2 P0A O O O 0 1 N N N 17.554 6.062 16.143 4.163 0.037 -0.952 O P0A 3 P0A CA CA C 0 1 N N R 18.875 4.733 17.621 2.297 -0.469 0.395 CA P0A 4 P0A CB CB C 0 1 N N N 17.943 3.832 18.453 1.034 0.247 -0.088 CB P0A 5 P0A OAB OAB O 0 1 N N N 13.498 4.454 22.117 -3.852 1.156 -0.728 OAB P0A 6 P0A OAD OAD O 0 1 N N N 15.301 3.811 23.227 -5.153 -0.340 0.250 OAD P0A 7 P0A CAF CAF C 0 1 N N N 16.495 3.765 20.549 -1.464 0.204 -0.080 CAF P0A 8 P0A CAG CAG C 0 1 N N N 17.759 4.338 19.891 -0.201 -0.512 0.403 CAG P0A 9 P0A CAH CAH C 0 1 N N N 15.615 4.876 21.125 -2.699 -0.555 0.411 CAH P0A 10 P0A CAJ CAJ C 0 1 N N N 14.728 4.339 22.253 -3.944 0.150 -0.064 CAJ P0A 11 P0A OXT OXT O 0 1 N N N 18.247 6.997 18.043 3.866 1.402 0.760 OXT P0A 12 P0A HN HN H 0 1 N N N 19.707 3.156 16.639 2.416 -1.716 -1.239 HN P0A 13 P0A HNA HNA H 0 1 N N N 18.419 3.800 15.870 3.171 -2.312 0.118 HNA P0A 14 P0A HA HA H 0 1 N N N 19.768 4.981 18.214 2.259 -0.582 1.478 HA P0A 15 P0A HB HB H 0 1 N N N 16.958 3.806 17.965 1.018 1.262 0.308 HB P0A 16 P0A HBA HBA H 0 1 N N N 18.380 2.823 18.493 1.029 0.281 -1.178 HBA P0A 17 P0A HOAD HOAD H 0 0 N N N 14.652 3.509 23.851 -5.922 0.147 -0.078 HOAD P0A 18 P0A HAF HAF H 0 1 N N N 15.920 3.212 19.792 -1.480 1.219 0.316 HAF P0A 19 P0A HAFA HAFA H 0 0 N N N 16.794 3.089 21.364 -1.469 0.238 -1.169 HAFA P0A 20 P0A HAG HAG H 0 1 N N N 18.633 4.032 20.485 -0.185 -1.527 0.007 HAG P0A 21 P0A HAGA HAGA H 0 0 N N N 17.677 5.435 19.869 -0.197 -0.546 1.492 HAGA P0A 22 P0A HAH HAH H 0 1 N N N 16.259 5.673 21.524 -2.683 -1.570 0.016 HAH P0A 23 P0A HAHA HAHA H 0 0 N N N 14.975 5.277 20.325 -2.695 -0.589 1.501 HAHA P0A 24 P0A HOXT HOXT H 0 0 N N N 17.775 7.746 17.698 4.651 1.892 0.478 HOXT P0A 25 # 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 P0A O C DOUB N N 1 P0A C CA SING N N 2 P0A C OXT SING N N 3 P0A N CA SING N N 4 P0A N HN SING N N 5 P0A N HNA SING N N 6 P0A CA CB SING N N 7 P0A CA HA SING N N 8 P0A CB CAG SING N N 9 P0A CB HB SING N N 10 P0A CB HBA SING N N 11 P0A OAB CAJ DOUB N N 12 P0A CAJ OAD SING N N 13 P0A OAD HOAD SING N N 14 P0A CAG CAF SING N N 15 P0A CAF CAH SING N N 16 P0A CAF HAF SING N N 17 P0A CAF HAFA SING N N 18 P0A CAG HAG SING N N 19 P0A CAG HAGA SING N N 20 P0A CAH CAJ SING N N 21 P0A CAH HAH SING N N 22 P0A CAH HAHA SING N N 23 P0A OXT HOXT SING N N 24 # 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 P0A SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCC(=O)O" P0A SMILES_CANONICAL CACTVS 3.370 "N[C@H](CCCCC(O)=O)C(O)=O" P0A SMILES CACTVS 3.370 "N[CH](CCCCC(O)=O)C(O)=O" P0A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(CCC(=O)O)C[C@H](C(=O)O)N" P0A SMILES "OpenEye OEToolkits" 1.7.2 "C(CCC(=O)O)CC(C(=O)O)N" P0A InChI InChI 1.03 "InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m1/s1" P0A InChIKey InChI 1.03 JUQLUIFNNFIIKC-RXMQYKEDSA-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 P0A "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-aminoheptanedioic acid" P0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-azanylheptanedioic 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 P0A "Create component" 2011-04-20 RCSB P0A "Modify descriptor" 2011-06-04 RCSB #