data_NAL # _chem_comp.id NAL _chem_comp.name "BETA-(2-NAPHTHYL)-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 215.248 _chem_comp.one_letter_code A _chem_comp.three_letter_code NAL _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 2ITK _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.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 NAL C1 C1 C 0 1 Y N N N N N 40.838 28.486 22.485 -0.616 0.617 -0.580 C1 NAL 1 NAL C2 C2 C 0 1 Y N N N N N 39.512 28.736 22.947 0.209 -0.463 -0.507 C2 NAL 2 NAL C3 C3 C 0 1 Y N N N N N 38.444 28.060 22.265 -0.277 -1.713 -0.129 C3 NAL 3 NAL C4 C4 C 0 1 Y N N N N N 38.645 27.166 21.158 -1.592 -1.890 0.178 C4 NAL 4 NAL C4A C4A C 0 1 Y N N N N N 39.985 26.941 20.710 -2.474 -0.799 0.113 C4A NAL 5 NAL C5 C5 C 0 1 Y N N N N N 40.308 26.077 19.612 -3.837 -0.943 0.422 C5 NAL 6 NAL C6 C6 C 0 1 Y N N N N N 41.647 25.860 19.177 -4.662 0.137 0.348 C6 NAL 7 NAL C7 C7 C 0 1 Y N N N N N 42.712 26.529 19.849 -4.176 1.387 -0.030 C7 NAL 8 NAL C8 C8 C 0 1 Y N N N N N 42.483 27.414 20.956 -2.862 1.564 -0.337 C8 NAL 9 NAL C8A C8A C 0 1 Y N N N N N 41.111 27.613 21.374 -1.978 0.474 -0.266 C8A NAL 10 NAL C9 C9 C 0 1 N N N N N N 39.099 29.637 24.117 1.670 -0.304 -0.839 C9 NAL 11 NAL CA CA C 0 1 N N S Y N N 39.037 28.749 25.417 2.446 0.058 0.429 CA NAL 12 NAL C C C 0 1 N N N Y N Y 39.308 29.631 26.639 3.921 0.096 0.122 C NAL 13 NAL N N N 0 1 N N N Y Y N 37.817 27.857 25.721 2.011 1.377 0.908 N NAL 14 NAL O O O 0 1 N N N Y N Y 38.129 30.095 27.173 4.471 1.155 -0.068 O NAL 15 NAL OXT OXT O 0 1 N Y N Y N Y 40.467 29.850 27.268 4.623 -1.046 0.059 OXT NAL 16 NAL H1 H1 H 0 1 N N N N N N 41.665 28.968 22.986 -0.225 1.580 -0.874 H1 NAL 17 NAL H3 H3 H 0 1 N N N N N N 37.433 28.233 22.603 0.399 -2.553 -0.078 H3 NAL 18 NAL H4 H4 H 0 1 N N N N N N 37.809 26.678 20.678 -1.954 -2.865 0.468 H4 NAL 19 NAL H5 H5 H 0 1 N N N N N N 39.506 25.572 19.095 -4.228 -1.906 0.716 H5 NAL 20 NAL H6 H6 H 0 1 N N N N N N 41.853 25.198 18.349 -5.710 0.023 0.586 H6 NAL 21 NAL H7 H7 H 0 1 N N N N N N 43.725 26.364 19.514 -4.852 2.227 -0.081 H7 NAL 22 NAL H8 H8 H 0 1 N N N N N N 43.301 27.911 21.457 -2.500 2.539 -0.629 H8 NAL 23 NAL H91 H91 H 0 1 N N N N N N 39.835 30.444 24.248 2.054 -1.240 -1.245 H91 NAL 24 NAL H92 H92 H 0 1 N N N N N N 38.113 30.082 23.919 1.791 0.488 -1.578 H92 NAL 25 NAL HA HA H 0 1 N N N Y N N 39.807 27.998 25.189 2.254 -0.690 1.198 HA NAL 26 NAL H H H 0 1 N N N Y Y N 37.964 27.374 26.584 2.462 1.611 1.780 H NAL 27 NAL H2 H2 H 0 1 N Y N Y Y N 36.998 28.426 25.793 2.179 2.088 0.212 H2 NAL 28 NAL HXT HXT H 0 1 N Y N Y N Y 40.307 30.338 28.067 5.566 -0.971 -0.140 HXT NAL 29 # 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 NAL C6 C5 DOUB Y N 1 NAL C6 C7 SING Y N 2 NAL C5 C4A SING Y N 3 NAL C7 C8 DOUB Y N 4 NAL C4A C4 DOUB Y N 5 NAL C4A C8A SING Y N 6 NAL C8 C8A SING Y N 7 NAL C4 C3 SING Y N 8 NAL C8A C1 DOUB Y N 9 NAL C3 C2 DOUB Y N 10 NAL C1 C2 SING Y N 11 NAL C2 C9 SING N N 12 NAL C9 CA SING N N 13 NAL CA N SING N N 14 NAL CA C SING N N 15 NAL C O DOUB N N 16 NAL C OXT SING N N 17 NAL C1 H1 SING N N 18 NAL C3 H3 SING N N 19 NAL C4 H4 SING N N 20 NAL C5 H5 SING N N 21 NAL C6 H6 SING N N 22 NAL C7 H7 SING N N 23 NAL C8 H8 SING N N 24 NAL C9 H91 SING N N 25 NAL C9 H92 SING N N 26 NAL CA HA SING N N 27 NAL N H SING N N 28 NAL N H2 SING N N 29 NAL OXT HXT SING N N 30 # 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 NAL SMILES ACDLabs 12.01 "O=C(O)C(N)Cc2ccc1c(cccc1)c2" NAL SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc2ccccc2c1)C(O)=O" NAL SMILES CACTVS 3.370 "N[CH](Cc1ccc2ccccc2c1)C(O)=O" NAL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N" NAL SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2cc(ccc2c1)CC(C(=O)O)N" NAL 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)/t12-/m0/s1" NAL InChIKey InChI 1.03 JPZXHKDZASGCLU-LBPRGKRZSA-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 NAL "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)" NAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-naphthalen-2-yl-propanoic 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 NAL "Create component" 1999-07-08 RCSB NAL "Modify aromatic_flag" 2011-06-04 RCSB NAL "Modify descriptor" 2011-06-04 RCSB NAL "Modify backbone" 2023-11-03 PDBE #