data_9DQ # _chem_comp.id 9DQ _chem_comp.name "(2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-11 _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 157.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9DQ _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 5NX2 _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 9DQ C C57 C 0 1 N N N Y N Y -17.481 24.101 7.447 2.519 0.125 -0.009 C57 9DQ 1 9DQ CA C59 C 0 1 N N S Y N N -17.221 23.713 8.912 1.077 -0.031 -0.421 C59 9DQ 2 9DQ C60 C60 C 0 1 N N N N N N -16.959 22.180 9.004 0.172 0.212 0.789 C60 9DQ 3 9DQ C61 C61 C 0 1 Y N N N N N -17.117 21.588 10.382 -1.269 0.177 0.352 C61 9DQ 4 9DQ N62 N62 N 0 1 Y N N N N N -16.864 22.276 11.533 -2.245 -0.598 0.861 N62 9DQ 5 9DQ N63 N63 N 0 1 Y N N N N N -17.086 21.502 12.593 -3.326 -0.323 0.213 N63 9DQ 6 9DQ N64 N64 N 0 1 Y N N N N N -17.488 20.296 12.052 -3.064 0.580 -0.666 N64 9DQ 7 9DQ N65 N65 N 0 1 Y N N N N N -17.500 20.371 10.666 -1.819 0.900 -0.593 N65 9DQ 8 9DQ N N66 N 0 1 N N N Y Y N -18.231 24.336 9.784 0.859 -1.391 -0.931 N66 9DQ 9 9DQ O O58 O 0 1 N N N Y N Y -16.653 24.802 6.875 3.193 -0.852 0.214 O58 9DQ 10 9DQ HA H2 H 0 1 N N N Y N N -16.262 24.185 9.172 0.842 0.692 -1.202 H2 9DQ 11 9DQ H3 H3 H 0 1 N N N N N N -17.666 21.672 8.331 0.345 -0.564 1.534 H3 9DQ 12 9DQ H4 H4 H 0 1 N N N N N N -15.930 21.989 8.666 0.398 1.187 1.221 H4 9DQ 13 9DQ H5 H5 H 0 1 N N N N N N -16.556 23.226 11.574 -2.152 -1.243 1.580 H5 9DQ 14 9DQ H H6 H 0 1 N N N Y Y N -18.056 24.079 10.734 1.070 -2.080 -0.225 H6 9DQ 15 9DQ H2 H7 H 0 1 N Y N Y Y N -18.182 25.331 9.693 -0.084 -1.502 -1.273 H7 9DQ 16 9DQ OXT OXT O 0 1 N Y N Y N Y -18.602 23.658 6.861 3.055 1.351 0.104 OXT 9DQ 17 9DQ HXT H1 H 0 1 N Y N Y N Y -18.636 23.971 5.965 3.984 1.400 0.370 H1 9DQ 18 # 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 9DQ O C DOUB N N 1 9DQ C CA SING N N 2 9DQ CA C60 SING N N 3 9DQ CA N SING N N 4 9DQ C60 C61 SING N N 5 9DQ C61 N65 DOUB Y N 6 9DQ C61 N62 SING Y N 7 9DQ N65 N64 SING Y N 8 9DQ N62 N63 SING Y N 9 9DQ N64 N63 DOUB Y N 10 9DQ CA HA SING N N 11 9DQ C60 H3 SING N N 12 9DQ C60 H4 SING N N 13 9DQ N62 H5 SING N N 14 9DQ N H SING N N 15 9DQ N H2 SING N N 16 9DQ C OXT SING N N 17 9DQ OXT HXT SING N N 18 # 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 9DQ InChI InChI 1.03 "InChI=1S/C4H7N5O2/c5-2(4(10)11)1-3-6-8-9-7-3/h2H,1,5H2,(H,10,11)(H,6,7,8,9)/t2-/m0/s1" 9DQ InChIKey InChI 1.03 UHDMAEPGMOIEHH-REOHCLBHSA-N 9DQ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1[nH]nnn1)C(O)=O" 9DQ SMILES CACTVS 3.385 "N[CH](Cc1[nH]nnn1)C(O)=O" 9DQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(c1[nH]nnn1)[C@@H](C(=O)O)N" 9DQ SMILES "OpenEye OEToolkits" 2.0.6 "C(c1[nH]nnn1)C(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 9DQ _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-(1~{H}-1,2,3,4-tetrazol-5-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 9DQ "Create component" 2017-05-11 EBI 9DQ "Initial release" 2017-06-14 RCSB 9DQ "Modify backbone" 2023-11-03 PDBE #