data_9G2 # _chem_comp.id 9G2 _chem_comp.name "(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-17 _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 212.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9G2 _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 5NXQ _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.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 9G2 C2 C2 C 0 1 N N N N N N -1.181 48.865 -14.323 -0.370 0.521 0.884 C2 9G2 1 9G2 C9 C9 C 0 1 N N N N N N -0.181 48.654 -9.359 -5.122 -0.893 0.171 C9 9G2 2 9G2 C8 C8 C 0 1 Y N N N N N -0.231 48.723 -11.936 -2.716 -0.370 0.864 C8 9G2 3 9G2 N6 N6 N 0 1 Y N N N N N -2.206 48.860 -10.894 -3.334 0.465 -1.026 N6 9G2 4 9G2 N N N 0 1 N N N Y Y N 0.559 44.662 -15.103 3.012 -1.633 -0.764 N 9G2 5 9G2 CA CA C 0 1 N N S Y N N 0.902 45.962 -15.743 3.139 -0.188 -0.534 CA 9G2 6 9G2 C C C 0 1 N N N Y N Y 2.361 46.013 -16.127 4.512 0.115 0.007 C 9G2 7 9G2 O O O 0 1 N N N Y N Y 2.735 46.711 -17.055 5.167 -0.761 0.520 O 9G2 8 9G2 CB CB C 0 1 N N N N N N 0.575 47.130 -14.821 2.082 0.263 0.475 CB 9G2 9 9G2 C1 C1 C 0 1 N N N N N N -0.906 47.477 -14.891 0.688 0.070 -0.126 C1 9G2 10 9G2 C10 C10 C 0 1 N N N N N N -1.116 49.129 -8.268 -6.190 0.197 0.055 C10 9G2 11 9G2 C7 C7 C 0 1 Y N N N N N -0.869 48.747 -10.699 -3.757 -0.278 0.003 C7 9G2 12 9G2 N4 N4 N 0 1 Y N N N N N -1.186 48.828 -12.861 -1.704 0.336 0.308 N4 9G2 13 9G2 N5 N5 N 0 1 Y N N N N N -2.449 48.916 -12.275 -2.116 0.818 -0.812 N5 9G2 14 9G2 H1 H1 H 0 1 N N N N N N -0.398 49.558 -14.665 -0.281 -0.072 1.793 H1 9G2 15 9G2 H6 H2 H 0 1 N N N N N N -2.161 49.215 -14.680 -0.219 1.574 1.121 H2 9G2 16 9G2 H3 H3 H 0 1 N N N N N N 0.104 47.609 -9.167 -5.190 -1.366 1.151 H3 9G2 17 9G2 H4 H4 H 0 1 N N N N N N 0.721 49.284 -9.367 -5.282 -1.641 -0.606 H4 9G2 18 9G2 H5 H5 H 0 1 N N N N N N 0.831 48.636 -12.112 -2.698 -0.897 1.806 H5 9G2 19 9G2 H H6 H 0 1 N N N Y Y N -0.411 44.655 -14.859 3.656 -1.945 -1.475 H6 9G2 20 9G2 H2 H7 H 0 1 N Y N Y Y N 0.747 43.916 -15.742 3.142 -2.149 0.094 H7 9G2 21 9G2 HA H9 H 0 1 N N N Y N N 0.301 46.070 -16.658 2.994 0.343 -1.475 H9 9G2 22 9G2 H11 H11 H 0 1 N N N N N N 0.833 46.856 -13.787 2.171 -0.331 1.385 H11 9G2 23 9G2 H12 H12 H 0 1 N N N N N N 1.165 48.006 -15.126 2.232 1.316 0.712 H12 9G2 24 9G2 H13 H13 H 0 1 N N N N N N -1.230 47.450 -15.942 0.537 -0.983 -0.363 H13 9G2 25 9G2 H14 H14 H 0 1 N N N N N N -1.475 46.735 -14.312 0.599 0.664 -1.035 H14 9G2 26 9G2 H15 H15 H 0 1 N N N N N N -0.609 49.059 -7.294 -6.031 0.945 0.831 H15 9G2 27 9G2 H16 H16 H 0 1 N N N N N N -1.401 50.174 -8.459 -6.122 0.670 -0.925 H16 9G2 28 9G2 H17 H17 H 0 1 N Y N N N N -2.018 48.499 -8.258 -7.178 -0.248 0.176 H17 9G2 29 9G2 OXT OXT O 0 1 N Y N Y N Y 3.190 45.273 -15.398 5.008 1.360 -0.080 OXT 9G2 30 9G2 HXT HXT H 0 1 N Y N Y N Y 4.078 45.384 -15.717 5.893 1.506 0.281 H8 9G2 31 # 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 9G2 O C DOUB N N 1 9G2 C CA SING N N 2 9G2 CA N SING N N 3 9G2 CA CB SING N N 4 9G2 C1 CB SING N N 5 9G2 C1 C2 SING N N 6 9G2 C2 N4 SING N N 7 9G2 N4 N5 SING Y N 8 9G2 N4 C8 SING Y N 9 9G2 N5 N6 DOUB Y N 10 9G2 C8 C7 DOUB Y N 11 9G2 N6 C7 SING Y N 12 9G2 C7 C9 SING N N 13 9G2 C9 C10 SING N N 14 9G2 C2 H1 SING N N 15 9G2 C2 H6 SING N N 16 9G2 C9 H3 SING N N 17 9G2 C9 H4 SING N N 18 9G2 C8 H5 SING N N 19 9G2 N H SING N N 20 9G2 N H2 SING N N 21 9G2 CA HA SING N N 22 9G2 CB H11 SING N N 23 9G2 CB H12 SING N N 24 9G2 C1 H13 SING N N 25 9G2 C1 H14 SING N N 26 9G2 C10 H15 SING N N 27 9G2 C10 H16 SING N N 28 9G2 C10 H17 SING N N 29 9G2 C OXT SING N N 30 9G2 OXT HXT SING N N 31 # 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 9G2 InChI InChI 1.03 "InChI=1S/C9H16N4O2/c1-2-7-6-13(12-11-7)5-3-4-8(10)9(14)15/h6,8H,2-5,10H2,1H3,(H,14,15)/t8-/m0/s1" 9G2 InChIKey InChI 1.03 TVRCAVYCEUWWJW-QMMMGPOBSA-N 9G2 SMILES_CANONICAL CACTVS 3.385 "CCc1cn(CCC[C@H](N)C(O)=O)nn1" 9G2 SMILES CACTVS 3.385 "CCc1cn(CCC[CH](N)C(O)=O)nn1" 9G2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cn(nn1)CCC[C@@H](C(=O)O)N" 9G2 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cn(nn1)CCCC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 9G2 _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-5-(4-ethyl-1,2,3-triazol-1-yl)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 9G2 "Create component" 2017-05-17 EBI 9G2 "Initial release" 2017-08-30 RCSB 9G2 "Modify backbone" 2023-11-03 PDBE #