data_5B2 # _chem_comp.id 5B2 _chem_comp.name 5-phenyl-1H-indazol-3-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 209.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5B2 _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 3E63 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5B2 C7 C7 C 0 1 Y N N 33.574 40.800 36.364 1.791 0.264 0.001 C7 5B2 1 5B2 C6 C6 C 0 1 Y N N 32.897 39.753 37.026 0.436 0.597 0.000 C6 5B2 2 5B2 C1 C1 C 0 1 Y N N 33.357 42.187 36.156 3.029 1.047 0.000 C1 5B2 3 5B2 N1 N1 N 0 1 N N N 32.299 42.874 36.618 3.124 2.441 -0.001 N1 5B2 4 5B2 C5 C5 C 0 1 Y N N 33.436 38.448 37.014 -0.514 -0.413 0.000 C5 5B2 5 5B2 C4 C4 C 0 1 Y N N 34.658 38.222 36.338 -0.115 -1.755 0.002 C4 5B2 6 5B2 C3 C3 C 0 1 Y N N 35.357 39.248 35.669 1.207 -2.088 0.002 C3 5B2 7 5B2 C2 C2 C 0 1 Y N N 34.776 40.524 35.711 2.180 -1.090 -0.004 C2 5B2 8 5B2 N3 N3 N 0 1 Y N N 35.169 41.725 35.175 3.551 -1.108 -0.002 N3 5B2 9 5B2 N2 N2 N 0 1 Y N N 34.322 42.740 35.431 4.029 0.206 0.001 N2 5B2 10 5B2 C8 C8 C 0 1 Y N N 32.716 37.365 37.711 -1.958 -0.071 -0.000 C8 5B2 11 5B2 C13 C13 C 0 1 Y N N 32.097 37.600 38.965 -2.917 -1.082 -0.000 C13 5B2 12 5B2 C12 C12 C 0 1 Y N N 31.410 36.587 39.645 -4.258 -0.758 -0.001 C12 5B2 13 5B2 C11 C11 C 0 1 Y N N 31.314 35.318 39.069 -4.652 0.568 -0.002 C11 5B2 14 5B2 C10 C10 C 0 1 Y N N 31.908 35.060 37.833 -3.704 1.576 -0.002 C10 5B2 15 5B2 C9 C9 C 0 1 Y N N 32.607 36.074 37.150 -2.360 1.263 0.005 C9 5B2 16 5B2 H6 H6 H 0 1 N N N 31.968 39.950 37.541 0.130 1.633 -0.001 H6 5B2 17 5B2 HN1 HN1 H 0 1 N N N 32.413 43.045 37.597 2.318 2.981 -0.001 HN1 5B2 18 5B2 HN1A HN1A H 0 0 N N N 32.231 43.746 36.133 3.994 2.868 -0.001 HN1A 5B2 19 5B2 H4 H4 H 0 1 N N N 35.072 37.224 36.334 -0.863 -2.535 0.002 H4 5B2 20 5B2 H3 H3 H 0 1 N N N 36.287 39.062 35.153 1.501 -3.127 0.003 H3 5B2 21 5B2 HN3 HN3 H 0 1 N N N 36.008 41.836 34.643 4.102 -1.906 -0.004 HN3 5B2 22 5B2 H13 H13 H 0 1 N N N 32.157 38.584 39.406 -2.610 -2.118 0.000 H13 5B2 23 5B2 H12 H12 H 0 1 N N N 30.959 36.785 40.606 -5.002 -1.541 -0.001 H12 5B2 24 5B2 H11 H11 H 0 1 N N N 30.778 34.533 39.582 -5.702 0.818 -0.002 H11 5B2 25 5B2 H10 H10 H 0 1 N N N 31.831 34.075 37.397 -4.017 2.610 -0.003 H10 5B2 26 5B2 H9 H9 H 0 1 N N N 33.061 35.863 36.193 -1.621 2.051 0.009 H9 5B2 27 # 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 5B2 C7 C6 DOUB Y N 1 5B2 C7 C1 SING Y N 2 5B2 C7 C2 SING Y N 3 5B2 C6 C5 SING Y N 4 5B2 C1 N1 SING N N 5 5B2 C1 N2 DOUB Y N 6 5B2 C5 C4 DOUB Y N 7 5B2 C5 C8 SING Y N 8 5B2 C4 C3 SING Y N 9 5B2 C3 C2 DOUB Y N 10 5B2 C2 N3 SING Y N 11 5B2 N3 N2 SING Y N 12 5B2 C8 C13 DOUB Y N 13 5B2 C8 C9 SING Y N 14 5B2 C13 C12 SING Y N 15 5B2 C12 C11 DOUB Y N 16 5B2 C11 C10 SING Y N 17 5B2 C10 C9 DOUB Y N 18 5B2 C6 H6 SING N N 19 5B2 N1 HN1 SING N N 20 5B2 N1 HN1A SING N N 21 5B2 C4 H4 SING N N 22 5B2 C3 H3 SING N N 23 5B2 N3 HN3 SING N N 24 5B2 C13 H13 SING N N 25 5B2 C12 H12 SING N N 26 5B2 C11 H11 SING N N 27 5B2 C10 H10 SING N N 28 5B2 C9 H9 SING N N 29 # 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 5B2 SMILES ACDLabs 10.04 "n2c(c1cc(ccc1n2)c3ccccc3)N" 5B2 SMILES_CANONICAL CACTVS 3.341 "Nc1n[nH]c2ccc(cc12)c3ccccc3" 5B2 SMILES CACTVS 3.341 "Nc1n[nH]c2ccc(cc12)c3ccccc3" 5B2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc3c(c2)c(n[nH]3)N" 5B2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc3c(c2)c(n[nH]3)N" 5B2 InChI InChI 1.03 "InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)" 5B2 InChIKey InChI 1.03 ZCUSNQPYUNLATP-UHFFFAOYSA-N # 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 5B2 "SYSTEMATIC NAME" ACDLabs 10.04 5-phenyl-1H-indazol-3-amine 5B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-phenyl-1H-indazol-3-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5B2 "Create component" 2008-08-19 RCSB 5B2 "Modify aromatic_flag" 2011-06-04 RCSB 5B2 "Modify descriptor" 2011-06-04 RCSB #