data_HJ8 # _chem_comp.id HJ8 _chem_comp.name "(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-07 _chem_comp.pdbx_modified_date 2019-04-12 _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 200.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJ8 _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 6Q54 _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 HJ8 N1 N1 N 0 1 Y N N -7.884 26.819 -23.667 -2.718 1.287 -0.421 N1 HJ8 1 HJ8 N3 N2 N 0 1 Y N N -9.091 27.843 -22.182 -1.775 -0.586 -0.164 N3 HJ8 2 HJ8 C4 C1 C 0 1 Y N N -8.071 27.257 -21.455 -0.869 0.362 0.205 C4 HJ8 3 HJ8 C5 C2 C 0 1 Y N N -7.373 26.591 -22.456 -1.488 1.558 0.034 C5 HJ8 4 HJ8 C6 C3 C 0 1 N N N -10.192 28.637 -21.627 -1.558 -2.034 -0.149 C6 HJ8 5 HJ8 C7 C4 C 0 1 N N N -10.894 29.566 -22.610 -1.971 -2.598 1.212 C7 HJ8 6 HJ8 O1 O1 O 0 1 N N N -6.785 25.900 -17.514 3.478 -1.067 0.011 O1 HJ8 7 HJ8 C1 C5 C 0 1 N N N -7.990 25.936 -17.763 2.915 0.002 0.016 C1 HJ8 8 HJ8 C2 C6 C 0 1 N N S -8.476 26.058 -19.217 1.499 0.111 -0.487 C2 HJ8 9 HJ8 C3 C7 C 0 1 N N N -7.910 27.309 -19.940 0.535 0.130 0.701 C3 HJ8 10 HJ8 N2 N3 N 0 1 Y N N -8.992 27.613 -23.512 -2.855 0.012 -0.527 N2 HJ8 11 HJ8 N4 N4 N 0 1 N N N -9.966 26.067 -19.320 1.195 -1.042 -1.346 N4 HJ8 12 HJ8 O2 O2 O 0 1 N N N -8.999 25.819 -16.882 3.552 1.092 0.472 O2 HJ8 13 HJ8 O3 O3 O 0 1 N N N -6.266 25.865 -22.274 -0.962 2.789 0.277 O3 HJ8 14 HJ8 H5 H1 H 0 1 N N N -9.787 29.252 -20.810 -2.157 -2.499 -0.932 H5 HJ8 15 HJ8 H6 H2 H 0 1 N N N -10.942 27.941 -21.225 -0.503 -2.246 -0.325 H6 HJ8 16 HJ8 H9 H3 H 0 1 N N N -11.698 30.110 -22.092 -1.372 -2.133 1.995 H9 HJ8 17 HJ8 H7 H4 H 0 1 N N N -10.168 30.285 -23.017 -3.026 -2.387 1.388 H7 HJ8 18 HJ8 H8 H5 H 0 1 N N N -11.323 28.974 -23.432 -1.809 -3.676 1.223 H8 HJ8 19 HJ8 H10 H6 H 0 1 N N N -8.107 25.176 -19.760 1.388 1.031 -1.061 H10 HJ8 20 HJ8 H12 H7 H 0 1 N N N -6.838 27.392 -19.706 0.817 0.932 1.384 H12 HJ8 21 HJ8 H11 H8 H 0 1 N N N -8.438 28.198 -19.564 0.583 -0.826 1.223 H11 HJ8 22 HJ8 H2 H9 H 0 1 N N N -10.338 25.263 -18.856 1.776 -1.041 -2.171 H2 HJ8 23 HJ8 H3 H10 H 0 1 N N N -10.325 26.895 -18.890 1.292 -1.908 -0.837 H3 HJ8 24 HJ8 H13 H12 H 0 1 N N N -8.645 25.700 -16.008 4.459 0.973 0.785 H13 HJ8 25 HJ8 H4 H13 H 0 1 N N N -5.941 25.567 -23.115 -1.109 3.109 1.178 H4 HJ8 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 HJ8 N1 N2 DOUB Y N 1 HJ8 N1 C5 SING Y N 2 HJ8 N2 N3 SING Y N 3 HJ8 C7 C6 SING N N 4 HJ8 C5 O3 SING N N 5 HJ8 C5 C4 DOUB Y N 6 HJ8 N3 C6 SING N N 7 HJ8 N3 C4 SING Y N 8 HJ8 C4 C3 SING N N 9 HJ8 C3 C2 SING N N 10 HJ8 N4 C2 SING N N 11 HJ8 C2 C1 SING N N 12 HJ8 C1 O1 DOUB N N 13 HJ8 C1 O2 SING N N 14 HJ8 C6 H5 SING N N 15 HJ8 C6 H6 SING N N 16 HJ8 C7 H9 SING N N 17 HJ8 C7 H7 SING N N 18 HJ8 C7 H8 SING N N 19 HJ8 C2 H10 SING N N 20 HJ8 C3 H12 SING N N 21 HJ8 C3 H11 SING N N 22 HJ8 N4 H2 SING N N 23 HJ8 N4 H3 SING N N 24 HJ8 O2 H13 SING N N 25 HJ8 O3 H4 SING N N 26 # # 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 HJ8 InChI InChI 1.03 "InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1" HJ8 InChIKey InChI 1.03 ROBLGUMDXHEHOO-BYPYZUCNSA-N HJ8 SMILES_CANONICAL CACTVS 3.385 "CCn1nnc(O)c1C[C@H](N)C(O)=O" HJ8 SMILES CACTVS 3.385 "CCn1nnc(O)c1C[CH](N)C(O)=O" HJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c(c(nn1)O)C[C@@H](C(=O)O)N" HJ8 SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c(c(nn1)O)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id HJ8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-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 HJ8 "Create component" 2018-12-07 EBI HJ8 "Initial release" 2019-04-17 RCSB ##