data_NA8 # _chem_comp.id NA8 _chem_comp.name "(1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H14 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 216.256 _chem_comp.one_letter_code A _chem_comp.three_letter_code NA8 _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 2WW7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NA8 C C11 C 0 1 N N N Y N Y 26.149 21.617 21.444 -3.916 -0.088 0.116 C11 NA8 1 NA8 N N N 1 1 N N N Y Y N 28.094 22.632 20.378 -2.007 -1.376 0.893 N NA8 2 NA8 O O2 O 0 1 N N N Y N Y 26.846 20.960 22.214 -4.467 -1.144 -0.082 O2 NA8 3 NA8 C1 C1 C 0 1 Y N N N N N 24.763 19.556 19.399 0.621 -0.607 -0.589 C1 NA8 4 NA8 C2 C2 C 0 1 Y N N N N N 25.398 20.515 18.637 -0.204 0.473 -0.508 C2 NA8 5 NA8 C3 C3 C 0 1 Y N N N N N 24.732 20.953 17.505 0.283 1.720 -0.120 C3 NA8 6 NA8 C4 C4 C 0 1 Y N N N N N 23.488 20.498 17.113 1.598 1.894 0.188 C4 NA8 7 NA8 C4A C4A C 0 1 Y N N N N N 22.875 19.543 17.904 2.479 0.802 0.116 C4A NA8 8 NA8 C5 C5 C 0 1 Y N N N N N 21.630 19.075 17.529 3.843 0.943 0.426 C5 NA8 9 NA8 C6 C6 C 0 1 Y N N N N N 21.023 18.117 18.317 4.667 -0.137 0.345 C6 NA8 10 NA8 C7 C7 C 0 1 Y N N N N N 21.641 17.635 19.448 4.180 -1.384 -0.043 C7 NA8 11 NA8 C8 C8 C 0 1 Y N N N N N 22.885 18.123 19.813 2.866 -1.558 -0.352 C8 NA8 12 NA8 C8A C8A C 0 1 Y N N N N N 23.518 19.081 19.041 1.984 -0.466 -0.278 C8A NA8 13 NA8 C9 C9 C 0 1 N N N N N N 26.748 21.044 19.030 -1.665 0.318 -0.842 C9 NA8 14 NA8 CA C10 C 0 1 N N S Y N N 26.713 22.125 20.121 -2.441 -0.053 0.423 C10 NA8 15 NA8 OXT OXT O 0 1 N Y N Y N Y 24.875 21.937 21.679 -4.616 1.056 0.056 OXT NA8 16 NA8 HA H10 H 0 1 N N N Y N N 26.053 22.921 19.745 -2.249 0.689 1.198 H10 NA8 17 NA8 HXT HXT H 0 1 N Y N Y N Y 24.608 21.580 22.518 -5.558 0.984 -0.148 HXT NA8 18 NA8 H HN1 H 0 1 N N N Y Y N 28.575 22.745 19.509 -2.185 -2.062 0.175 HN1 NA8 19 NA8 H2 HN2 H 0 1 N N N Y Y N 28.043 23.513 20.848 -1.020 -1.352 1.099 HN2 NA8 20 NA8 H3 HN3 H 0 1 N N N Y Y N 28.588 21.977 20.949 -2.519 -1.620 1.727 HN3 NA8 21 NA8 H1 H1 H 0 1 N N N N N N 25.246 19.173 20.286 0.229 -1.568 -0.887 H1 NA8 22 NA8 H9 H3 H 0 1 N N N N N N 25.216 21.697 16.890 -0.392 2.561 -0.064 H3 NA8 23 NA8 H91C H91C H 0 0 N N N N N N 27.343 20.201 19.410 -2.048 1.258 -1.241 H91C NA8 24 NA8 H92C H92C H 0 0 N N N N N N 27.178 21.513 18.133 -1.786 -0.468 -1.587 H92C NA8 25 NA8 H4 H4 H 0 1 N N N N N N 23.011 20.875 16.220 1.961 2.866 0.487 H4 NA8 26 NA8 H5 H5 H 0 1 N N N N N N 21.143 19.450 16.641 4.234 1.903 0.728 H5 NA8 27 NA8 H6 H6 H 0 1 N N N N N N 20.049 17.741 18.042 5.714 -0.026 0.584 H6 NA8 28 NA8 H7 H7 H 0 1 N N N N N N 21.158 16.879 20.049 4.855 -2.225 -0.100 H7 NA8 29 NA8 H8 H8 H 0 1 N N N N N N 23.365 17.753 20.707 2.503 -2.530 -0.651 H8 NA8 30 # 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 NA8 C O DOUB N N 1 NA8 C CA SING N N 2 NA8 C OXT SING N N 3 NA8 N CA SING N N 4 NA8 C1 C2 SING Y N 5 NA8 C1 C8A DOUB Y N 6 NA8 C2 C3 DOUB Y N 7 NA8 C2 C9 SING N N 8 NA8 C3 C4 SING Y N 9 NA8 C4 C4A DOUB Y N 10 NA8 C4A C5 SING Y N 11 NA8 C4A C8A SING Y N 12 NA8 C5 C6 DOUB Y N 13 NA8 C6 C7 SING Y N 14 NA8 C7 C8 DOUB Y N 15 NA8 C8 C8A SING Y N 16 NA8 C9 CA SING N N 17 NA8 CA HA SING N N 18 NA8 OXT HXT SING N N 19 NA8 N H SING N N 20 NA8 N H2 SING N N 21 NA8 N H3 SING N N 22 NA8 C1 H1 SING N N 23 NA8 C3 H9 SING N N 24 NA8 C9 H91C SING N N 25 NA8 C9 H92C SING N N 26 NA8 C4 H4 SING N N 27 NA8 C5 H5 SING N N 28 NA8 C6 H6 SING N N 29 NA8 C7 H7 SING N N 30 NA8 C8 H8 SING N N 31 # 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 NA8 SMILES ACDLabs 10.04 "O=C(O)C([NH3+])Cc2ccc1c(cccc1)c2" NA8 SMILES_CANONICAL CACTVS 3.352 "[NH3+][C@@H](Cc1ccc2ccccc2c1)C(O)=O" NA8 SMILES CACTVS 3.352 "[NH3+][CH](Cc1ccc2ccccc2c1)C(O)=O" NA8 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)[NH3+]" NA8 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc2cc(ccc2c1)CC(C(=O)O)[NH3+]" NA8 InChI InChI 1.03 "InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/p+1/t12-/m0/s1" NA8 InChIKey InChI 1.03 JPZXHKDZASGCLU-LBPRGKRZSA-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 NA8 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-1-carboxy-2-naphthalen-2-ylethanaminium" NA8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-1-hydroxy-3-naphthalen-2-yl-1-oxo-propan-2-yl]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 NA8 "Create component" 2009-10-22 EBI NA8 "Modify aromatic_flag" 2011-06-04 RCSB NA8 "Modify descriptor" 2011-06-04 RCSB NA8 "Modify backbone" 2023-11-03 PDBE #