data_DNP # _chem_comp.id DNP _chem_comp.name 3-AMINO-ALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H9 N2 O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _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 105.116 _chem_comp.one_letter_code A _chem_comp.three_letter_code DNP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 PDBJ # 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 DNP N N N 0 1 N N N Y Y N 3.529 -3.318 -3.985 -0.628 1.524 0.396 N DNP 1 DNP CA CA C 0 1 N N S Y N N 2.438 -3.192 -4.996 -0.258 0.104 0.464 CA DNP 2 DNP CB CB C 0 1 N N N N N N 2.136 -4.527 -5.619 -1.178 -0.707 -0.451 CB DNP 3 DNP NG NG N 1 1 N N N N N N 2.033 -5.559 -4.528 -2.579 -0.449 -0.089 NG DNP 4 DNP C C C 0 1 N N N Y N Y 1.189 -2.710 -4.272 1.171 -0.065 0.015 C DNP 5 DNP O O O 0 1 N N N Y N Y 0.251 -2.328 -4.924 1.699 0.792 -0.653 O DNP 6 DNP OXT OXT O 0 1 N Y N Y N Y 1.182 -2.770 -2.967 1.857 -1.166 0.358 OXT DNP 7 DNP H 1HN H 0 1 N N N Y Y N 4.009 -4.155 -3.844 0.064 2.030 0.928 H DNP 8 DNP H2 2HN H 0 1 N Y N Y Y N 4.364 -3.748 -4.381 -0.518 1.807 -0.566 H2 DNP 9 DNP HA HA H 0 1 N N N Y N N 2.711 -2.452 -5.735 -0.361 -0.250 1.489 HA DNP 10 DNP HB2 1HB H 0 1 N N N N N N 2.900 -4.800 -6.332 -1.011 -0.415 -1.487 HB2 DNP 11 DNP HB3 2HB H 0 1 N N N N N N 1.186 -4.449 -6.141 -0.963 -1.769 -0.333 HB3 DNP 12 DNP HG1 1HG H 0 1 N N N N N N 2.149 -5.119 -3.587 -2.734 -0.720 0.870 HG1 DNP 13 DNP HG2 2HG H 0 1 N N N N N N 2.748 -6.302 -4.693 -2.778 0.534 -0.198 HG2 DNP 14 DNP HG3 3HG H 0 1 N N N N N N 1.083 -5.993 -4.559 -3.186 -0.984 -0.692 HG3 DNP 15 DNP HXT HXT H 0 1 N Y N Y N Y 0.402 -2.469 -2.515 2.773 -1.274 0.071 HXT DNP 16 # 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 DNP N CA SING N N 1 DNP N H SING N N 2 DNP N H2 SING N N 3 DNP CA CB SING N N 4 DNP CA C SING N N 5 DNP CA HA SING N N 6 DNP CB NG SING N N 7 DNP CB HB2 SING N N 8 DNP CB HB3 SING N N 9 DNP NG HG1 SING N N 10 DNP NG HG2 SING N N 11 DNP NG HG3 SING N N 12 DNP C O DOUB N N 13 DNP C OXT SING N N 14 DNP OXT HXT SING N N 15 # 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 DNP SMILES ACDLabs 10.04 "O=C(O)C(N)C[NH3+]" DNP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[NH3+])C(O)=O" DNP SMILES CACTVS 3.341 "N[CH](C[NH3+])C(O)=O" DNP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[NH3+]" DNP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)[NH3+]" DNP InChI InChI 1.03 "InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1" DNP InChIKey InChI 1.03 PECYZEOJVXMISF-REOHCLBHSA-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 DNP "SYSTEMATIC NAME" ACDLabs 10.04 3-ammonio-L-alanine DNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-amino-3-hydroxy-3-oxo-propyl]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 DNP "Create component" 1999-07-08 PDBJ DNP "Modify descriptor" 2011-06-04 RCSB DNP "Modify backbone" 2023-11-03 PDBE #