data_WT2 # _chem_comp.id WT2 _chem_comp.name "(S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-02 _chem_comp.pdbx_modified_date 2015-04-24 _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 187.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WT2 _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 5AGM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 WT2 CH CH C 0 1 N N N 10.878 0.643 59.866 -4.717 0.548 0.368 CH WT2 1 WT2 CZ CZ C 0 1 N N N 11.524 -0.343 58.992 -3.484 -0.156 -0.062 CZ WT2 2 WT2 NH NH N 0 1 N N N 10.932 -1.519 58.694 -3.570 -1.255 -0.749 NH WT2 3 WT2 NE NE N 0 1 N N N 12.757 -0.048 58.576 -2.246 0.357 0.267 NE WT2 4 WT2 CD CD C 0 1 N N N 13.545 1.103 59.010 -1.029 -0.338 -0.158 CD WT2 5 WT2 CG CG C 0 1 N N N 14.934 1.114 58.344 0.197 0.434 0.334 CG WT2 6 WT2 CB CB C 0 1 N N N 15.615 -0.262 58.385 1.469 -0.292 -0.110 CB WT2 7 WT2 CA CA C 0 1 N N S 16.854 -0.349 57.452 2.695 0.480 0.381 CA WT2 8 WT2 C C C 0 1 N N N 17.760 -1.541 57.726 3.943 -0.297 0.052 C WT2 9 WT2 OA2 OA2 O 0 1 N N N 17.863 -2.439 56.873 4.605 0.004 -0.913 OA2 WT2 10 WT2 OA1 OA1 O 0 1 N N N 18.423 -1.654 58.775 4.320 -1.324 0.830 OA1 WT2 11 WT2 N N N 0 1 N N N 16.411 -0.481 56.083 2.745 1.791 -0.280 N WT2 12 WT2 OH OH O 0 1 N N N 10.761 0.259 61.012 -5.800 0.099 0.080 OH WT2 13 WT2 HA1 HA1 H 0 1 N N N 18.928 -2.458 58.746 5.128 -1.792 0.578 HA1 WT2 14 WT2 HA HA H 0 1 N N N 17.440 0.575 57.567 2.628 0.620 1.460 HA WT2 15 WT2 HN1 HN1 H 0 1 N N N 15.809 0.283 55.852 3.509 2.346 0.075 HN1 WT2 16 WT2 HN2 HN2 H 0 1 N N N 17.204 -0.476 55.474 2.807 1.689 -1.281 HN2 WT2 17 WT2 HB1C HB1C H 0 0 N N N 14.886 -1.024 58.073 1.479 -1.297 0.312 HB1C WT2 18 WT2 HB2C HB2C H 0 0 N N N 15.937 -0.464 59.417 1.491 -0.354 -1.198 HB2C WT2 19 WT2 HG1C HG1C H 0 0 N N N 15.572 1.840 58.870 0.187 1.439 -0.088 HG1C WT2 20 WT2 HG2C HG2C H 0 0 N N N 14.820 1.420 57.294 0.175 0.496 1.422 HG2C WT2 21 WT2 HD1C HD1C H 0 0 N N N 13.672 1.059 60.102 -1.018 -1.343 0.264 HD1C WT2 22 WT2 HD2C HD2C H 0 0 N N N 13.011 2.026 58.739 -1.007 -0.401 -1.245 HD2C WT2 23 WT2 HH1N HH1N H 0 0 N N N 10.039 -1.611 59.134 -4.440 -1.615 -0.980 HH1N WT2 24 WT2 HH HH H 0 1 N N N 10.541 1.611 59.525 -4.645 1.460 0.943 HH WT2 25 WT2 HNE NEH H 0 1 N N N 13.177 -0.666 57.912 -2.182 1.178 0.780 NEH WT2 26 # 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 WT2 OA1 C SING N N 1 WT2 C OA2 DOUB N N 2 WT2 C CA SING N N 3 WT2 CA N SING N N 4 WT2 CA CB SING N N 5 WT2 CB CG SING N N 6 WT2 CG CD SING N N 7 WT2 CD NE SING N N 8 WT2 NE CZ SING N N 9 WT2 CZ NH DOUB N N 10 WT2 CZ CH SING N N 11 WT2 CH OH DOUB N N 12 WT2 OA1 HA1 SING N N 13 WT2 CA HA SING N N 14 WT2 N HN1 SING N N 15 WT2 N HN2 SING N N 16 WT2 CB HB1C SING N N 17 WT2 CB HB2C SING N N 18 WT2 CG HG1C SING N N 19 WT2 CG HG2C SING N N 20 WT2 CD HD1C SING N N 21 WT2 CD HD2C SING N N 22 WT2 NH HH1N SING N N 23 WT2 CH HH SING N N 24 WT2 NE HNE 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 WT2 SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(=[N@H])C=O" WT2 InChI InChI 1.03 "InChI=1S/C7H13N3O3/c8-5(7(12)13)2-1-3-10-6(9)4-11/h4-5H,1-3,8H2,(H2,9,10)(H,12,13)/t5-/m0/s1" WT2 InChIKey InChI 1.03 JPSGSOHVMKIFBG-YFKPBYRVSA-N WT2 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCNC(=N)C=O)C(O)=O" WT2 SMILES CACTVS 3.385 "N[CH](CCCNC(=N)C=O)C(O)=O" WT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C[C@@H](C(=O)O)N)CNC(=N)C=O" WT2 SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(C(=O)O)N)CNC(=N)C=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 WT2 "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[(1Z)-2-oxoethanimidoyl]-L-ornithine" WT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-(2-oxidanylideneethanimidoylamino)pentanoic 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 WT2 "Create component" 2015-02-02 EBI WT2 "Initial release" 2015-04-29 RCSB #