data_DNW # _chem_comp.id DNW _chem_comp.name "3-[(2,4-dinitrophenyl)amino]-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N4 O6" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-07 _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 270.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DNW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4JIJ _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 DNW N N N 0 1 N N N Y Y N -5.505 -6.342 -35.920 -3.612 1.051 1.019 N DNW 1 DNW CA CA C 0 1 N N S Y N N -4.630 -6.887 -36.998 -3.512 0.155 -0.141 CA DNW 2 DNW CB CB C 0 1 N N N N N N -3.270 -6.196 -36.885 -2.157 -0.556 -0.120 CB DNW 3 DNW N13 N13 N 0 1 N N N N N N -3.427 -4.759 -37.095 -1.084 0.440 -0.056 N13 DNW 4 DNW C2 C2 C 0 1 Y N N N N N -3.102 -4.145 -38.258 0.250 0.027 -0.027 C2 DNW 5 DNW C3 C3 C 0 1 Y N N N N N -3.278 -2.770 -38.407 1.271 0.968 -0.084 C3 DNW 6 DNW N3 N3 N 1 1 N N N N N N -3.797 -1.981 -37.376 0.946 2.409 -0.175 N3 DNW 7 DNW O32 O32 O -1 1 N N N N N N -4.080 -2.481 -36.300 -0.003 2.779 -0.843 O32 DNW 8 DNW O3 O3 O 0 1 N N N N N N -3.951 -0.781 -37.564 1.628 3.226 0.419 O3 DNW 9 DNW C4 C4 C 0 1 Y N N N N N -2.924 -2.138 -39.589 2.589 0.557 -0.055 C4 DNW 10 DNW C5 C5 C 0 1 Y N N N N N -2.400 -2.883 -40.634 2.893 -0.789 0.030 C5 DNW 11 DNW N5 N5 N 1 1 N N N N N N -2.044 -2.212 -41.809 4.307 -1.226 0.055 N5 DNW 12 DNW O5 O5 O 0 1 N N N N N N -1.254 -2.702 -42.613 4.577 -2.412 0.125 O5 DNW 13 DNW O52 O52 O -1 1 N N N N N N -2.527 -1.107 -42.004 5.201 -0.400 0.005 O52 DNW 14 DNW C6 C6 C 0 1 Y N N N N N -2.213 -4.253 -40.493 1.880 -1.728 0.086 C6 DNW 15 DNW C7 C7 C 0 1 Y N N N N N -2.563 -4.887 -39.304 0.559 -1.324 0.064 C7 DNW 16 DNW C C C 0 1 N N N Y N Y -4.457 -8.379 -36.949 -4.617 -0.868 -0.083 C DNW 17 DNW O O O 0 1 N N N Y N Y -4.341 -8.961 -35.845 -5.174 -1.097 0.964 O DNW 18 DNW H H1 H 0 1 N N N Y Y N -5.573 -5.349 -36.016 -4.471 1.580 0.993 H1 DNW 19 DNW H2 H2 H 0 1 N Y N Y Y N -6.416 -6.747 -35.994 -3.531 0.535 1.882 H2 DNW 20 DNW HA H4 H 0 1 N N N Y N N -5.068 -6.620 -37.971 -3.603 0.737 -1.059 H4 DNW 21 DNW H5 H5 H 0 1 N N N N N N -2.589 -6.604 -37.646 -2.102 -1.207 0.752 H5 DNW 22 DNW H6 H6 H 0 1 N N N N N N -2.851 -6.375 -35.884 -2.046 -1.152 -1.026 H6 DNW 23 DNW H7 H7 H 0 1 N N N N N N -2.879 -4.315 -36.386 -1.300 1.385 -0.034 H7 DNW 24 DNW H8 H8 H 0 1 N N N N N N -3.056 -1.071 -39.695 3.383 1.288 -0.099 H8 DNW 25 DNW H9 H9 H 0 1 N N N N N N -1.795 -4.827 -41.307 2.121 -2.779 0.153 H9 DNW 26 DNW H10 H10 H 0 1 N N N N N N -2.417 -5.951 -39.194 -0.232 -2.057 0.109 H10 DNW 27 DNW OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.982 -1.525 -1.195 OXT DNW 28 DNW HXT H3 H 0 1 N Y N Y N Y ? ? ? -5.696 -2.172 -1.109 H3 DNW 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 DNW O5 N5 DOUB N N 1 DNW O52 N5 SING N N 2 DNW N5 C5 SING N N 3 DNW C5 C6 DOUB Y N 4 DNW C5 C4 SING Y N 5 DNW C6 C7 SING Y N 6 DNW C4 C3 DOUB Y N 7 DNW C7 C2 DOUB Y N 8 DNW C3 C2 SING Y N 9 DNW C3 N3 SING N N 10 DNW C2 N13 SING N N 11 DNW O3 N3 DOUB N N 12 DNW N3 O32 SING N N 13 DNW N13 CB SING N N 14 DNW CA C SING N N 15 DNW CA CB SING N N 16 DNW CA N SING N N 17 DNW C O DOUB N N 18 DNW N H SING N N 19 DNW N H2 SING N N 20 DNW CA HA SING N N 21 DNW CB H5 SING N N 22 DNW CB H6 SING N N 23 DNW N13 H7 SING N N 24 DNW C4 H8 SING N N 25 DNW C6 H9 SING N N 26 DNW C7 H10 SING N N 27 DNW C OXT SING N N 28 DNW OXT HXT SING N N 29 # 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 DNW SMILES ACDLabs 12.01 "O=C(O)C(N)CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" DNW InChI InChI 1.03 "InChI=1S/C9H10N4O6/c10-6(9(14)15)4-11-7-2-1-5(12(16)17)3-8(7)13(18)19/h1-3,6,11H,4,10H2,(H,14,15)/t6-/m0/s1" DNW InChIKey InChI 1.03 SWXVRWMORDWCRN-LURJTMIESA-N DNW SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" DNW SMILES CACTVS 3.370 "N[CH](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" DNW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC[C@@H](C(=O)O)N" DNW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCC(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 DNW "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2,4-dinitrophenyl)amino]-L-alanine" DNW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[(2,4-dinitrophenyl)amino]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 DNW "Create component" 2013-05-07 RCSB DNW "Initial release" 2014-03-12 RCSB DNW "Modify backbone" 2023-11-03 PDBE #