data_NPI # _chem_comp.id NPI _chem_comp.name "(2S)-2-aminoheptanedioic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms "L-2-AMINOPIMELIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 A _chem_comp.three_letter_code NPI _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 2TDT _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 NPI CA C2 C 0 1 N N S 13.244 4.614 1.262 2.305 -0.474 -0.395 CA NPI 1 NPI CB C3 C 0 1 N N N 13.418 5.754 0.304 1.043 0.245 0.087 CB NPI 2 NPI C4 C4 C 0 1 N N N 13.904 5.216 -1.008 -0.193 -0.512 -0.403 C4 NPI 3 NPI C5 C5 C 0 1 N N N 13.994 6.334 -2.069 -1.455 0.207 0.079 C5 NPI 4 NPI C6 C6 C 0 1 N N N 14.395 5.872 -3.454 -2.691 -0.549 -0.411 C6 NPI 5 NPI C C1 C 0 1 N N N 14.543 3.802 1.276 3.519 0.335 -0.019 C NPI 6 NPI O O11 O 0 1 N N N 14.669 2.771 0.602 4.170 0.032 0.953 O NPI 7 NPI OXT O12 O 0 1 N N N 15.515 4.245 2.034 3.878 1.393 -0.762 OXT NPI 8 NPI N N2 N 0 1 N N N 12.917 5.107 2.602 2.385 -1.799 0.234 N NPI 9 NPI C7 C7 C 0 1 N N N 14.398 6.925 -4.581 -3.934 0.159 0.064 C7 NPI 10 NPI O71 O71 O 0 1 N N N 14.232 6.630 -5.774 -3.840 1.165 0.727 O71 NPI 11 NPI O72 O72 O 0 1 N N N 14.613 8.205 -4.415 -5.145 -0.329 -0.249 O72 NPI 12 NPI HA H2 H 0 1 N N N 12.409 3.975 0.941 2.267 -0.588 -1.479 HA NPI 13 NPI H31 H31 H 0 1 N N N 12.455 6.267 0.160 1.040 0.280 1.176 H31 NPI 14 NPI H32 H32 H 0 1 N N N 14.153 6.467 0.707 1.029 1.260 -0.310 H32 NPI 15 NPI H41 H41 H 0 1 N N N 14.903 4.778 -0.866 -0.189 -0.547 -1.492 H41 NPI 16 NPI H42 H42 H 0 1 N N N 13.202 4.446 -1.360 -0.179 -1.527 -0.006 H42 NPI 17 NPI H51 H51 H 0 1 N N N 13.001 6.800 -2.147 -1.459 0.243 1.169 H51 NPI 18 NPI H52 H52 H 0 1 N N N 14.748 7.058 -1.727 -1.469 1.222 -0.318 H52 NPI 19 NPI H61 H61 H 0 1 N N N 15.421 5.483 -3.377 -2.687 -0.585 -1.500 H61 NPI 20 NPI H62 H62 H 0 1 N N N 13.681 5.089 -3.749 -2.677 -1.564 -0.014 H62 NPI 21 NPI HXT HOC H 0 1 N N N 16.263 3.664 1.963 4.664 1.882 -0.481 HXT NPI 22 NPI H HN21 H 0 0 N N N 12.805 4.332 3.225 2.422 -1.720 1.240 H NPI 23 NPI H2 HN22 H 0 0 N N N 13.657 5.695 2.931 1.615 -2.383 -0.054 H2 NPI 24 NPI HO HO H 0 1 N N N 14.596 8.642 -5.259 -5.913 0.160 0.079 HO NPI 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 NPI CA CB SING N N 1 NPI CA C SING N N 2 NPI CA N SING N N 3 NPI CA HA SING N N 4 NPI CB C4 SING N N 5 NPI CB H31 SING N N 6 NPI CB H32 SING N N 7 NPI C4 C5 SING N N 8 NPI C4 H41 SING N N 9 NPI C4 H42 SING N N 10 NPI C5 C6 SING N N 11 NPI C5 H51 SING N N 12 NPI C5 H52 SING N N 13 NPI C6 C7 SING N N 14 NPI C6 H61 SING N N 15 NPI C6 H62 SING N N 16 NPI C O DOUB N N 17 NPI C OXT SING N N 18 NPI OXT HXT SING N N 19 NPI N H SING N N 20 NPI N H2 SING N N 21 NPI C7 O71 DOUB N N 22 NPI C7 O72 SING N N 23 NPI O72 HO 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 NPI SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCC(=O)O" NPI 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-/m0/s1" NPI InChIKey InChI 1.03 JUQLUIFNNFIIKC-YFKPBYRVSA-N NPI SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCCC(O)=O)C(O)=O" NPI SMILES CACTVS 3.370 "N[CH](CCCCC(O)=O)C(O)=O" NPI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(CCC(=O)O)C[C@@H](C(=O)O)N" NPI SMILES "OpenEye OEToolkits" 1.7.2 "C(CCC(=O)O)CC(C(=O)O)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 NPI "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-aminoheptanedioic acid" NPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-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 NPI "Create component" 1999-07-08 RCSB NPI "Modify descriptor" 2011-06-04 RCSB NPI "Other modification" 2011-07-08 RCSB NPI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NPI _pdbx_chem_comp_synonyms.name "L-2-AMINOPIMELIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##