data_9XQ # _chem_comp.id 9XQ _chem_comp.name "[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-07-27 _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 180.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9XQ _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 5OLF _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 9XQ CG C1 C 0 1 Y N N N N N 3.646 -7.169 -2.871 -1.430 -0.132 -0.061 CG 9XQ 1 9XQ CD1 C2 C 0 1 Y N N N N N 4.134 -8.270 -3.591 -0.080 0.151 -0.272 CD1 9XQ 2 9XQ CE1 C3 C 0 1 Y N N N N N 3.861 -9.577 -3.179 0.854 -0.872 -0.224 CE1 9XQ 3 9XQ CZ C4 C 0 1 Y N N N N N 3.203 -9.778 -1.957 0.444 -2.175 0.032 CZ 9XQ 4 9XQ CE2 C5 C 0 1 Y N N N N N 2.776 -8.695 -1.195 -0.893 -2.456 0.242 CE2 9XQ 5 9XQ CD2 C6 C 0 1 Y N N N N N 2.980 -7.400 -1.659 -1.831 -1.445 0.197 CD2 9XQ 6 9XQ NH1 N1 N 0 1 N N N N N N 3.334 -12.685 -3.357 4.018 0.874 -0.215 NH1 9XQ 7 9XQ NH2 N2 N 1 1 N N N N N N 4.397 -12.583 -5.299 2.049 1.320 0.902 NH2 9XQ 8 9XQ C C7 C 0 1 N N N Y N Y 3.816 -5.813 -3.506 -2.431 0.954 -0.104 C 9XQ 9 9XQ O O1 O 0 1 N N N Y N Y 4.844 -5.521 -4.118 -2.080 2.095 -0.329 O 9XQ 10 9XQ NE3 N3 N 0 1 N N N N N N 4.204 -10.649 -4.109 2.209 -0.594 -0.435 NE3 9XQ 11 9XQ CE4 C8 C 0 1 N N N N N N 3.977 -11.959 -4.233 2.764 0.544 0.089 CE4 9XQ 12 9XQ HD1 H1 H 0 0 N N N N N N 4.729 -8.105 -4.477 0.236 1.164 -0.472 HD1 9XQ 13 9XQ HZ H2 H 0 1 N N N N N N 3.026 -10.783 -1.604 1.173 -2.971 0.068 HZ 9XQ 14 9XQ HE2 H3 H 0 0 N N N N N N 2.288 -8.860 -0.246 -1.205 -3.471 0.441 HE2 9XQ 15 9XQ HD2 H4 H 0 0 N N N N N N 2.621 -6.563 -1.079 -2.875 -1.668 0.361 HD2 9XQ 16 9XQ HH12 H5 H 0 0 N N N N N N 2.974 -12.262 -2.525 4.411 1.679 0.156 HH12 9XQ 17 9XQ HH11 H6 H 0 0 N N N N N N 3.202 -13.663 -3.518 4.538 0.309 -0.807 HH11 9XQ 18 9XQ HH21 H7 H 0 0 N N N N N N 4.220 -13.561 -5.408 1.169 1.035 1.195 HH21 9XQ 19 9XQ HE3 H9 H 0 0 N N N N N N 4.765 -10.307 -4.863 2.755 -1.206 -0.953 HE3 9XQ 20 9XQ OXT OXT O 0 1 N Y N Y N Y 3.287 -5.167 -3.256 -3.733 0.679 0.105 OXT 9XQ 21 9XQ HXT HXT H 0 1 N Y N Y N Y 3.651 -4.334 -3.532 -4.350 1.422 0.067 HXT 9XQ 22 9XQ HH22 HH22 H 0 0 N N N N N N 4.896 -12.083 -6.007 2.408 2.170 1.201 HH22 9XQ 23 # 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 9XQ NH2 CE4 DOUB N N 1 9XQ CE4 NE3 SING N N 2 9XQ CE4 NH1 SING N N 3 9XQ O C DOUB N N 4 9XQ NE3 CE1 SING N N 5 9XQ CD1 CE1 DOUB Y N 6 9XQ CD1 CG SING Y N 7 9XQ C CG SING N N 8 9XQ CE1 CZ SING Y N 9 9XQ CG CD2 DOUB Y N 10 9XQ CZ CE2 DOUB Y N 11 9XQ CD2 CE2 SING Y N 12 9XQ CD1 HD1 SING N N 13 9XQ CZ HZ SING N N 14 9XQ CE2 HE2 SING N N 15 9XQ CD2 HD2 SING N N 16 9XQ NH1 HH12 SING N N 17 9XQ NH1 HH11 SING N N 18 9XQ NH2 HH21 SING N N 19 9XQ NE3 HE3 SING N N 20 9XQ C OXT SING N N 21 9XQ OXT HXT SING N N 22 9XQ NH2 HH22 SING N N 23 # 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 9XQ InChI InChI 1.03 "InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/p+1" 9XQ InChIKey InChI 1.03 STUCMBRFCQKITK-UHFFFAOYSA-O 9XQ SMILES_CANONICAL CACTVS 3.385 "NC(=[NH2+])Nc1cccc(c1)C(O)=O" 9XQ SMILES CACTVS 3.385 "NC(=[NH2+])Nc1cccc(c1)C(O)=O" 9XQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=[NH2+])N)C(=O)O" 9XQ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=[NH2+])N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 9XQ _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 "[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9XQ "Create component" 2017-07-27 EBI 9XQ "Other modification" 2017-07-29 EBI 9XQ "Initial release" 2018-06-06 RCSB 9XQ "Other modification" 2019-05-07 EBI 9XQ "Modify backbone" 2023-11-03 PDBE #