data_NWD # _chem_comp.id NWD _chem_comp.name "3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H8 N4 O6" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms nitrowillardiine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-05 _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 244.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWD _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 3RTW _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 NWD N1 N1 N 0 1 N N N 18.318 12.078 -26.815 -0.203 -0.228 -0.516 N1 NWD 1 NWD O1 O1 O 0 1 N N N 15.747 12.287 -23.257 2.831 2.551 -0.035 O1 NWD 2 NWD C2 C2 C 0 1 N N N 17.710 12.280 -28.061 0.092 -1.533 -0.381 C2 NWD 3 NWD N2 N2 N 1 1 N N N 15.353 11.817 -24.517 3.095 1.368 0.086 N2 NWD 4 NWD O2 O2 O 0 1 N N N 18.486 12.382 -29.222 -0.786 -2.364 -0.518 O2 NWD 5 NWD N3 N3 N 0 1 N N N 16.286 12.362 -28.156 1.345 -1.934 -0.096 N3 NWD 6 NWD O3 O3 O -1 1 N N N 14.264 10.959 -24.595 4.234 1.022 0.344 O3 NWD 7 NWD C4 C4 C 0 1 N N N 15.523 12.220 -27.022 2.329 -1.026 0.059 C4 NWD 8 NWD O4 O4 O 0 1 N N N 14.093 12.253 -27.132 3.464 -1.387 0.317 O4 NWD 9 NWD C5 C5 C 0 1 N N N 16.155 12.003 -25.708 2.033 0.352 -0.080 C5 NWD 10 NWD C6 C6 C 0 1 N N N 17.518 11.916 -25.611 0.767 0.725 -0.366 C6 NWD 11 NWD C7 C7 C 0 1 N N N 19.794 11.932 -26.705 -1.575 0.177 -0.832 C7 NWD 12 NWD C8 C8 C 0 1 N N S 20.238 10.447 -26.995 -2.355 0.396 0.466 C8 NWD 13 NWD N8 N8 N 0 1 N N N 19.869 9.498 -25.939 -2.278 -0.816 1.293 N8 NWD 14 NWD C9 C9 C 0 1 N N N 21.718 10.381 -27.417 -3.797 0.692 0.142 C9 NWD 15 NWD O91 O91 O 0 1 N N N 22.493 9.994 -26.607 -4.627 -0.181 0.229 O91 NWD 16 NWD O92 O92 O 0 1 N N N 22.115 11.405 -28.340 -4.158 1.926 -0.243 O92 NWD 17 NWD HN3 HN3 H 0 1 N N N 15.848 12.521 -29.041 1.540 -2.879 -0.002 HN3 NWD 18 NWD H6 H6 H 0 1 N N N 17.991 11.730 -24.658 0.522 1.771 -0.476 H6 NWD 19 NWD H7 H7 H 0 1 N N N 20.275 12.598 -27.437 -1.557 1.104 -1.406 H7 NWD 20 NWD H7A H7A H 0 1 N N N 20.105 12.206 -25.686 -2.058 -0.604 -1.419 H7A NWD 21 NWD H8 H8 H 0 1 N N N 19.651 10.101 -27.859 -1.925 1.236 1.011 H8 NWD 22 NWD HN8 HN8 H 0 1 N N N 20.181 8.582 -26.190 -2.671 -1.610 0.809 HN8 NWD 23 NWD HN8A HN8A H 0 0 N N N 20.299 9.773 -25.079 -1.327 -1.000 1.577 HN8A NWD 24 NWD H81 H81 H 0 1 N N N 23.015 11.657 -28.167 -5.094 2.068 -0.440 H81 NWD 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 NWD N1 C2 SING N N 1 NWD N1 C6 SING N N 2 NWD N1 C7 SING N N 3 NWD O1 N2 DOUB N N 4 NWD C2 O2 DOUB N N 5 NWD C2 N3 SING N N 6 NWD N2 O3 SING N N 7 NWD N2 C5 SING N N 8 NWD N3 C4 SING N N 9 NWD N3 HN3 SING N N 10 NWD C4 O4 DOUB N N 11 NWD C4 C5 SING N N 12 NWD C5 C6 DOUB N N 13 NWD C6 H6 SING N N 14 NWD C7 C8 SING N N 15 NWD C7 H7 SING N N 16 NWD C7 H7A SING N N 17 NWD C8 N8 SING N N 18 NWD C8 C9 SING N N 19 NWD C8 H8 SING N N 20 NWD N8 HN8 SING N N 21 NWD N8 HN8A SING N N 22 NWD C9 O91 DOUB N N 23 NWD C9 O92 SING N N 24 NWD O92 H81 SING N N 25 # # 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 NWD SMILES ACDLabs 12.01 "O=C(O)C(N)CN1C=C(C(=O)NC1=O)[N+]([O-])=O" NWD SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O" NWD SMILES CACTVS 3.370 "N[CH](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O" NWD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)[N+](=O)[O-]" NWD SMILES "OpenEye OEToolkits" 1.7.2 "C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)[N+](=O)[O-]" NWD InChI InChI 1.03 "InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1" NWD InChIKey InChI 1.03 IEBVITXSHAFLJR-VKHMYHEASA-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 NWD "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" NWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-3-[5-nitro-2,4-bis(oxidanylidene)pyrimidin-1-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 NWD "Create component" 2011-05-05 RCSB NWD "Modify descriptor" 2011-06-04 RCSB NWD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NWD _pdbx_chem_comp_synonyms.name nitrowillardiine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##