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 
# 
