data_F18 # _chem_comp.id F18 _chem_comp.name "4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CAN508 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-02 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 218.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F18 _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 2CLX _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 F18 C3 C3 C 0 1 Y N N 23.768 30.740 10.477 2.871 0.540 -0.433 C3 F18 1 F18 C6 C6 C 0 1 Y N N 24.015 29.440 10.880 1.857 0.573 -1.382 C6 F18 2 F18 C2 C2 C 0 1 Y N N 25.065 28.773 10.285 0.806 -0.315 -1.302 C2 F18 3 F18 O3 O3 O 0 1 N N N 22.746 31.400 11.088 3.904 1.418 -0.516 O3 F18 4 F18 C5 C5 C 0 1 Y N N 25.846 29.376 9.307 0.763 -1.251 -0.265 C5 F18 5 F18 C4 C4 C 0 1 Y N N 25.613 30.682 8.889 1.785 -1.280 0.687 C4 F18 6 F18 C1 C1 C 0 1 Y N N 24.563 31.344 9.507 2.829 -0.384 0.603 C1 F18 7 F18 N9 N9 N 0 1 N N N 26.756 28.534 8.859 -0.278 -2.134 -0.182 N9 F18 8 F18 N13 N13 N 0 1 N N N 27.696 28.612 8.075 -1.478 -1.701 0.010 N13 F18 9 F18 C14 C14 C 0 1 Y N N 28.282 29.560 7.346 -1.696 -0.377 0.225 C14 F18 10 F18 C19 C19 C 0 1 Y N N 29.431 29.164 6.685 -2.608 0.433 -0.448 C19 F18 11 F18 N16 N16 N 0 1 N N N 29.990 27.959 6.715 -3.462 0.041 -1.462 N16 F18 12 F18 N20 N20 N 0 1 Y N N 29.900 30.195 5.998 -2.503 1.673 0.075 N20 F18 13 F18 N17 N17 N 0 1 Y N N 29.158 31.164 6.202 -1.528 1.653 1.077 N17 F18 14 F18 C15 C15 C 0 1 Y N N 28.135 30.903 6.992 -1.043 0.442 1.183 C15 F18 15 F18 N18 N18 N 0 1 N N N 27.262 31.837 7.342 -0.055 0.029 2.078 N18 F18 16 F18 H6 H6 H 0 1 N N N 23.406 28.964 11.635 1.891 1.297 -2.183 H6 F18 17 F18 H2 H2 H 0 1 N N N 25.285 27.759 10.586 0.018 -0.288 -2.040 H2 F18 18 F18 H3 H3 H 0 1 N N N 22.967 31.554 11.999 3.755 2.247 -0.041 H3 F18 19 F18 H4 H4 H 0 1 N N N 26.215 31.153 8.127 1.755 -2.001 1.490 H4 F18 20 F18 H1 H1 H 0 1 N N N 24.354 32.366 9.225 3.619 -0.407 1.338 H1 F18 21 F18 H161 1H16 H 0 0 N N N 30.871 28.012 7.185 -3.461 -0.880 -1.768 H161 F18 22 F18 H162 2H16 H 0 0 N N N 30.130 27.633 5.780 -4.062 0.686 -1.868 H162 F18 23 F18 H20 H20 H 0 1 N N N 30.713 30.191 5.415 -3.017 2.448 -0.199 H20 F18 24 F18 H181 1H18 H 0 0 N N N 27.271 32.791 7.043 0.138 -0.916 2.186 H181 F18 25 F18 H182 2H18 H 0 0 N N N 26.593 31.420 7.958 0.439 0.686 2.593 H182 F18 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 F18 C3 C6 SING Y N 1 F18 C3 O3 SING N N 2 F18 C3 C1 DOUB Y N 3 F18 C6 C2 DOUB Y N 4 F18 C6 H6 SING N N 5 F18 C2 C5 SING Y N 6 F18 C2 H2 SING N N 7 F18 O3 H3 SING N N 8 F18 C5 C4 DOUB Y N 9 F18 C5 N9 SING N N 10 F18 C4 C1 SING Y N 11 F18 C4 H4 SING N N 12 F18 C1 H1 SING N N 13 F18 N9 N13 DOUB N Z 14 F18 N13 C14 SING N N 15 F18 C14 C19 DOUB Y N 16 F18 C14 C15 SING Y N 17 F18 C19 N16 SING N N 18 F18 C19 N20 SING Y N 19 F18 N16 H161 SING N N 20 F18 N16 H162 SING N N 21 F18 N20 N17 SING Y N 22 F18 N20 H20 SING N N 23 F18 N17 C15 DOUB Y N 24 F18 C15 N18 SING N N 25 F18 N18 H181 SING N N 26 F18 N18 H182 SING N N 27 # # 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 F18 SMILES ACDLabs 10.04 "N(=N\c1c(nnc1N)N)\c2ccc(O)cc2" F18 InChI InChI 1.03 "InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12-" F18 InChIKey InChI 1.03 AYZRKFOEZQBUEA-SEYXRHQNSA-N F18 SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2" F18 SMILES CACTVS 3.385 "Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2" F18 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1cc(ccc1/N=N\c2c([nH]nc2N)N)O" F18 SMILES "OpenEye OEToolkits" 1.7.5 "c1cc(ccc1N=Nc2c([nH]nc2N)N)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 F18 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(Z)-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol" F18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F18 "Create component" 2006-05-02 EBI F18 "Modify descriptor" 2011-06-04 RCSB F18 "Modify synonyms" 2011-09-27 EBI F18 "Modify descriptor" 2012-01-05 RCSB F18 "Modify coordinates" 2012-01-05 RCSB F18 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F18 _pdbx_chem_comp_synonyms.name CAN508 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##