data_OFI
# 
_chem_comp.id                                    OFI 
_chem_comp.name                                  "N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-20 
_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                        295.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OFI 
_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        3LAU 
_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 
OFI C1   C1   C 0 1 Y N N -5.551 -8.093  18.746 -0.753 0.066  -0.010 C1   OFI 1  
OFI C2   C2   C 0 1 Y N N -5.288 -8.474  17.367 -0.024 -1.139 -0.009 C2   OFI 2  
OFI C3   C3   C 0 1 Y N N -5.224 -9.283  19.562 -2.167 -0.309 -0.004 C3   OFI 3  
OFI C4   C4   C 0 1 Y N N -6.007 -6.783  18.972 -0.077 1.292  -0.010 C4   OFI 4  
OFI C5   C5   C 0 1 Y N N -5.482 -7.579  16.316 1.366  -1.101 -0.009 C5   OFI 5  
OFI N6   N6   N 0 1 Y N N -4.864 -9.781  17.460 -0.943 -2.158 -0.009 N6   OFI 6  
OFI N7   N7   N 0 1 Y N N -4.832 -10.229 18.722 -2.231 -1.614 -0.001 N7   OFI 7  
OFI N8   N8   N 0 1 N N N -5.327 -9.355  21.043 -3.255 0.571  -0.002 N8   OFI 8  
OFI C9   C9   C 0 1 Y N N -6.201 -5.875  17.888 1.285  1.317  -0.010 C9   OFI 9  
OFI C10  C10  C 0 1 Y N N -5.938 -6.255  16.552 2.018  0.124  -0.009 C10  OFI 10 
OFI C11  C11  C 0 1 N N N -6.274 -8.893  21.891 -4.513 0.087  0.004  C11  OFI 11 
OFI C12  C12  C 0 1 Y N N -6.125 -5.281  15.428 3.501  0.169  -0.009 C12  OFI 12 
OFI C13  C13  C 0 1 N N N -5.920 -9.200  23.353 -5.685 1.035  0.005  C13  OFI 13 
OFI O14  O14  O 0 1 N N N -7.302 -8.284  21.591 -4.702 -1.111 0.007  O14  OFI 14 
OFI C15  C15  C 0 1 Y N N -7.347 -5.167  14.732 4.162  1.397  -0.009 C15  OFI 15 
OFI C16  C16  C 0 1 Y N N -5.056 -4.436  15.037 4.236  -1.015 -0.002 C16  OFI 16 
OFI C17  C17  C 0 1 N N N -7.078 -9.854  24.111 -6.989 0.235  0.012  C17  OFI 17 
OFI C18  C18  C 0 1 Y N N -7.500 -4.232  13.675 5.540  1.436  -0.008 C18  OFI 18 
OFI C19  C19  C 0 1 Y N N -5.199 -3.500  13.983 5.614  -0.970 -0.001 C19  OFI 19 
OFI C20  C20  C 0 1 N N N -6.709 -10.151 25.571 -8.178 1.197  0.014  C20  OFI 20 
OFI C21  C21  C 0 1 Y N N -6.427 -3.395  13.298 6.270  0.254  -0.007 C21  OFI 21 
OFI O22  O22  O 0 1 N N N -6.603 -2.494  12.273 7.628  0.296  -0.007 O22  OFI 22 
OFI H4   H4   H 0 1 N N N -6.214 -6.458  19.981 -0.634 2.217  -0.010 H4   OFI 23 
OFI H5   H5   H 0 1 N N N -5.282 -7.898  15.304 1.934  -2.019 -0.009 H5   OFI 24 
OFI HN8  HN8  H 0 1 N N N -4.566 -9.826  21.489 -3.104 1.529  -0.005 HN8  OFI 25 
OFI H9   H9   H 0 1 N N N -6.556 -4.876  18.093 1.804  2.265  -0.010 H9   OFI 26 
OFI H13  H13  H 0 1 N N N -5.062 -9.888  23.367 -5.641 1.665  0.894  H13  OFI 27 
OFI H13A H13A H 0 0 N N N -5.664 -8.256  23.855 -5.647 1.661  -0.886 H13A OFI 28 
OFI H15  H15  H 0 1 N N N -8.178 -5.800  15.007 3.595  2.316  -0.010 H15  OFI 29 
OFI H16  H16  H 0 1 N N N -4.111 -4.507  15.554 3.727  -1.967 0.002  H16  OFI 30 
OFI H17  H17  H 0 1 N N N -7.939 -9.170  24.097 -7.032 -0.396 -0.877 H17  OFI 31 
OFI H17A H17A H 0 0 N N N -7.336 -10.800 23.613 -7.026 -0.391 0.903  H17A OFI 32 
OFI H18  H18  H 0 1 N N N -8.444 -4.160  13.155 6.053  2.386  -0.008 H18  OFI 33 
OFI H19  H19  H 0 1 N N N -4.369 -2.868  13.705 6.184  -1.887 0.004  H19  OFI 34 
OFI H20  H20  H 0 1 N N N -7.566 -10.619 26.078 -8.134 1.827  0.902  H20  OFI 35 
OFI H20A H20A H 0 0 N N N -5.848 -10.835 25.600 -8.140 1.823  -0.878 H20A OFI 36 
OFI H20B H20B H 0 0 N N N -6.449 -9.212  26.082 -9.107 0.626  0.018  H20B OFI 37 
OFI HO22 HO22 H 0 0 N N N -5.799 -2.007  12.137 8.021  0.308  0.877  HO22 OFI 38 
OFI HN6  HN6  H 0 1 N N N -4.607 -10.337 16.669 -0.732 -3.105 -0.009 HN6  OFI 39 
# 
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 
OFI C1  C2   DOUB Y N 1  
OFI C1  C4   SING Y N 2  
OFI C1  C3   SING Y N 3  
OFI C5  C2   SING Y N 4  
OFI C2  N6   SING Y N 5  
OFI N7  C3   DOUB Y N 6  
OFI C3  N8   SING N N 7  
OFI C9  C4   DOUB Y N 8  
OFI C4  H4   SING N N 9  
OFI C5  C10  DOUB Y N 10 
OFI C5  H5   SING N N 11 
OFI N6  N7   SING Y N 12 
OFI N8  C11  SING N N 13 
OFI N8  HN8  SING N N 14 
OFI C10 C9   SING Y N 15 
OFI C9  H9   SING N N 16 
OFI C12 C10  SING Y N 17 
OFI O14 C11  DOUB N N 18 
OFI C11 C13  SING N N 19 
OFI C15 C12  DOUB Y N 20 
OFI C16 C12  SING Y N 21 
OFI C13 C17  SING N N 22 
OFI C13 H13  SING N N 23 
OFI C13 H13A SING N N 24 
OFI C18 C15  SING Y N 25 
OFI C15 H15  SING N N 26 
OFI C19 C16  DOUB Y N 27 
OFI C16 H16  SING N N 28 
OFI C17 C20  SING N N 29 
OFI C17 H17  SING N N 30 
OFI C17 H17A SING N N 31 
OFI C21 C18  DOUB Y N 32 
OFI C18 H18  SING N N 33 
OFI C21 C19  SING Y N 34 
OFI C19 H19  SING N N 35 
OFI C20 H20  SING N N 36 
OFI C20 H20A SING N N 37 
OFI C20 H20B SING N N 38 
OFI O22 C21  SING N N 39 
OFI O22 HO22 SING N N 40 
OFI N6  HN6  SING N N 41 
# 
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 
OFI SMILES_CANONICAL CACTVS               3.352 "CCCC(=O)Nc1n[nH]c2cc(ccc12)c3ccc(O)cc3"                                                                                      
OFI SMILES           CACTVS               3.352 "CCCC(=O)Nc1n[nH]c2cc(ccc12)c3ccc(O)cc3"                                                                                      
OFI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2ccc(cc2[nH]n1)c3ccc(cc3)O"                                                                                      
OFI SMILES           "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2ccc(cc2[nH]n1)c3ccc(cc3)O"                                                                                      
OFI InChI            InChI                1.03  "InChI=1S/C17H17N3O2/c1-2-3-16(22)18-17-14-9-6-12(10-15(14)19-20-17)11-4-7-13(21)8-5-11/h4-10,21H,2-3H2,1H3,(H2,18,19,20,22)" 
OFI InChIKey         InChI                1.03  VCIZMGNKKFEEHA-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 
OFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OFI "Create component"     2010-01-20 RCSB 
OFI "Modify aromatic_flag" 2011-06-04 RCSB 
OFI "Modify descriptor"    2011-06-04 RCSB 
# 
