data_9WV # _chem_comp.id 9WV _chem_comp.name beta-alanyl-3-amino-L-alanine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-20 _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 175.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9WV _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 5W6T _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 9WV N NDV N 0 1 N N N Y Y N -25.963 -60.705 -29.245 -0.516 2.352 -0.505 NDV 9WV 1 9WV CB CB C 0 1 N N N Y N N -25.573 -59.708 -28.230 -1.692 1.472 -0.545 CB 9WV 2 9WV CA CA C 0 1 N N S Y N N -24.658 -60.291 -27.164 -1.398 0.191 0.239 CA 9WV 3 9WV NDV N N 0 1 N N N N N N -25.399 -61.268 -26.336 -0.182 -0.435 -0.286 N 9WV 4 9WV CEG CEG C 0 1 N N N N N N -24.837 -62.378 -25.827 1.027 -0.038 0.160 CEG 9WV 5 9WV OEK OEK O 0 1 N N N N N N -25.434 -63.206 -25.135 1.108 0.837 0.995 OEK 9WV 6 9WV CEH CEH C 0 1 N N N N N N -23.353 -62.551 -26.159 2.278 -0.682 -0.381 CEH 9WV 7 9WV CEI CEI C 0 1 N N N N N N -22.517 -61.943 -25.026 3.503 -0.054 0.285 CEI 9WV 8 9WV NEJ NEJ N 0 1 N N N N N N -21.172 -61.589 -25.493 4.723 -0.681 -0.241 NEJ 9WV 9 9WV C C C 0 1 N N N Y N Y -24.261 -59.276 -26.329 -2.556 -0.762 0.097 C 9WV 10 9WV O O O 0 1 N N N Y N Y -23.295 -58.565 -26.607 -2.383 -1.853 -0.394 O 9WV 11 9WV H H1 H 0 1 N N N Y Y N -26.562 -60.276 -29.921 -0.685 3.205 -1.017 H1 9WV 12 9WV H2 H2 H 0 1 N Y N Y Y N -25.144 -61.056 -29.700 -0.243 2.548 0.446 H2 9WV 13 9WV HB3 HB1 H 0 1 N N N Y N N -25.049 -58.881 -28.731 -2.544 1.984 -0.098 HB1 9WV 14 9WV HB2 HB2 H 0 1 N N N Y N N -26.482 -59.325 -27.744 -1.921 1.219 -1.580 HB2 9WV 15 9WV HA HA H 0 1 N N N Y N N -23.799 -60.780 -27.646 -1.255 0.435 1.292 HA 9WV 16 9WV H1 H H 0 1 N N N N N N -26.365 -61.094 -26.146 -0.247 -1.135 -0.954 H 9WV 17 9WV H8 H8 H 0 1 N N N N N N -23.119 -63.621 -26.257 2.257 -1.751 -0.169 H8 9WV 18 9WV H9 H9 H 0 1 N N N N N N -23.124 -62.037 -27.104 2.330 -0.526 -1.458 H9 9WV 19 9WV H10 H10 H 0 1 N N N N N N -23.019 -61.037 -24.656 3.524 1.015 0.073 H10 9WV 20 9WV H11 H11 H 0 1 N N N N N N -22.433 -62.675 -24.209 3.451 -0.209 1.363 H11 9WV 21 9WV H12 H12 H 0 1 N N N N N N -20.649 -61.196 -24.737 5.547 -0.283 0.184 H12 9WV 22 9WV H13 H13 H 0 1 N N N N N N -20.709 -62.410 -25.827 4.698 -1.682 -0.115 H13 9WV 23 9WV OXT OXT O 0 1 N Y N Y N Y -24.991 -59.095 -25.150 -3.779 -0.400 0.514 OXT 9WV 24 9WV HXT HXT H 0 1 N Y N Y N Y -24.619 -58.375 -24.654 -4.490 -1.045 0.402 HXT 9WV 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 9WV N CB SING N N 1 9WV CB CA SING N N 2 9WV CA NDV SING N N 3 9WV CA C SING N N 4 9WV O C DOUB N N 5 9WV NDV CEG SING N N 6 9WV CEH CEG SING N N 7 9WV CEH CEI SING N N 8 9WV CEG OEK DOUB N N 9 9WV NEJ CEI SING N N 10 9WV N H SING N N 11 9WV N H2 SING N N 12 9WV CB HB3 SING N N 13 9WV CB HB2 SING N N 14 9WV CA HA SING N N 15 9WV NDV H1 SING N N 16 9WV CEH H8 SING N N 17 9WV CEH H9 SING N N 18 9WV CEI H10 SING N N 19 9WV CEI H11 SING N N 20 9WV NEJ H12 SING N N 21 9WV NEJ H13 SING N N 22 9WV C OXT SING N N 23 9WV OXT HXT SING N N 24 # 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 9WV SMILES ACDLabs 12.01 "NCC(NC(=O)CCN)C(O)=O" 9WV InChI InChI 1.03 "InChI=1S/C6H13N3O3/c7-2-1-5(10)9-4(3-8)6(11)12/h4H,1-3,7-8H2,(H,9,10)(H,11,12)/t4-/m0/s1" 9WV InChIKey InChI 1.03 GCVUIVWSQPUJMO-BYPYZUCNSA-N 9WV SMILES_CANONICAL CACTVS 3.385 "NCCC(=O)N[C@@H](CN)C(O)=O" 9WV SMILES CACTVS 3.385 "NCCC(=O)N[CH](CN)C(O)=O" 9WV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CN)C(=O)N[C@@H](CN)C(=O)O" 9WV SMILES "OpenEye OEToolkits" 2.0.6 "C(CN)C(=O)NC(CN)C(=O)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 9WV "SYSTEMATIC NAME" ACDLabs 12.01 beta-alanyl-3-amino-L-alanine 9WV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-azanyl-2-(3-azanylpropanoylamino)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 9WV "Create component" 2017-06-20 RCSB 9WV "Initial release" 2017-10-04 RCSB 9WV "Modify backbone" 2023-11-03 PDBE #