data_580
# 
_chem_comp.id                                    580 
_chem_comp.name                                  3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        293.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     580 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
580 C1   C1   C 0 1 Y N N 5.619  15.502 10.849 -0.171 -0.063 -1.108 C1   580 1  
580 C2   C2   C 0 1 Y N N 4.529  15.141 9.860  1.233  -0.026 -0.935 C2   580 2  
580 N3   N3   N 0 1 Y N N 4.318  13.796 9.858  1.785  0.005  -2.127 N3   580 3  
580 N4   N4   N 0 1 Y N N 5.205  13.353 10.795 0.763  -0.005 -3.092 N4   580 4  
580 C5   C5   C 0 1 Y N N 5.971  14.267 11.380 -0.420 -0.040 -2.450 C5   580 5  
580 C6   C6   C 0 1 N N N 5.413  11.975 11.242 0.570  0.007  -4.551 C6   580 6  
580 C7   C7   C 0 1 N N N 6.522  12.214 12.323 -0.901 0.415  -4.771 C7   580 7  
580 C8   C8   C 0 1 N N N 6.923  13.692 12.391 -1.557 -0.046 -3.450 C8   580 8  
580 C15  C15  C 0 1 Y N N 3.740  16.023 8.969  1.954  -0.030 0.360  C15  580 9  
580 C16  C16  C 0 1 Y N N 6.192  16.834 11.197 -1.188 -0.118 -0.028 C16  580 10 
580 C17  C17  C 0 1 Y N N 5.380  17.880 11.607 -2.132 0.898  0.094  C17  580 11 
580 C18  C18  C 0 1 Y N N 5.919  19.143 11.929 -3.078 0.841  1.096  C18  580 12 
580 C19  C19  C 0 1 Y N N 7.280  19.344 11.835 -3.084 -0.220 1.986  C19  580 13 
580 C20  C20  C 0 1 Y N N 8.138  18.306 11.418 -2.144 -1.230 1.871  C20  580 14 
580 C21  C21  C 0 1 Y N N 7.576  17.046 11.097 -1.197 -1.184 0.869  C21  580 15 
580 C26  C26  C 0 1 Y N N 4.310  17.035 8.177  3.220  -0.606 0.445  C26  580 16 
580 C27  C27  C 0 1 Y N N 3.480  17.793 7.345  3.880  -0.601 1.661  C27  580 17 
580 C28  C28  C 0 1 Y N N 2.074  17.537 7.304  3.252  -0.020 2.754  C28  580 18 
580 C29  C29  C 0 1 Y N N 1.582  16.530 8.122  1.995  0.532  2.598  C29  580 19 
580 N30  N30  N 0 1 Y N N 2.382  15.813 8.913  1.386  0.510  1.430  N30  580 20 
580 F34  F34  F 0 1 N N N 7.784  20.521 12.145 -4.009 -0.269 2.970  F34  580 21 
580 C35  C35  C 0 1 N N N 0.114  16.169 8.180  1.309  1.164  3.782  C35  580 22 
580 H61  1H6  H 0 1 N N N 5.659  11.235 10.445 1.236  0.735  -5.013 H61  580 23 
580 H62  2H6  H 0 1 N N N 4.503  11.431 11.588 0.752  -0.985 -4.964 H62  580 24 
580 H71  1H7  H 0 1 N N N 7.407  11.557 12.154 -0.993 1.494  -4.896 H71  580 25 
580 H72  2H7  H 0 1 N N N 6.210  11.828 13.322 -1.329 -0.112 -5.624 H72  580 26 
580 H81  1H8  H 0 1 N N N 6.896  14.157 13.404 -2.336 0.652  -3.146 H81  580 27 
580 H82  2H8  H 0 1 N N N 8.003  13.911 12.222 -1.965 -1.051 -3.557 H82  580 28 
580 H17  H17  H 0 1 N N N 4.293  17.705 11.678 -2.128 1.726  -0.599 H17  580 29 
580 H18  H18  H 0 1 N N N 5.274  19.976 12.255 -3.813 1.627  1.190  H18  580 30 
580 H20  H20  H 0 1 N N N 9.225  18.476 11.345 -2.152 -2.056 2.568  H20  580 31 
580 H21  H21  H 0 1 N N N 8.225  16.218 10.765 -0.465 -1.972 0.779  H21  580 32 
580 H26  H26  H 0 1 N N N 5.395  17.232 8.208  3.680  -1.049 -0.425 H26  580 33 
580 H27  H27  H 0 1 N N N 3.931  18.587 6.726  4.862  -1.040 1.758  H27  580 34 
580 H28  H28  H 0 1 N N N 1.384  18.104 6.656  3.741  -0.001 3.717  H28  580 35 
580 H351 1H35 H 0 0 N N N -0.219 15.948 7.139  1.571  2.221  3.833  H351 580 36 
580 H352 2H35 H 0 0 N N N -0.281 15.360 8.837  0.229  1.062  3.674  H352 580 37 
580 H353 3H35 H 0 0 N N N -0.451 17.100 8.417  1.631  0.666  4.697  H353 580 38 
# 
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 
580 C1  C2   SING Y N 1  
580 C1  C5   DOUB Y N 2  
580 C1  C16  SING N N 3  
580 C2  N3   DOUB Y N 4  
580 C2  C15  SING N N 5  
580 N3  N4   SING Y N 6  
580 N4  C5   SING Y N 7  
580 N4  C6   SING N N 8  
580 C5  C8   SING N N 9  
580 C6  C7   SING N N 10 
580 C6  H61  SING N N 11 
580 C6  H62  SING N N 12 
580 C7  C8   SING N N 13 
580 C7  H71  SING N N 14 
580 C7  H72  SING N N 15 
580 C8  H81  SING N N 16 
580 C8  H82  SING N N 17 
580 C15 C26  DOUB Y N 18 
580 C15 N30  SING Y N 19 
580 C16 C17  SING Y N 20 
580 C16 C21  DOUB Y N 21 
580 C17 C18  DOUB Y N 22 
580 C17 H17  SING N N 23 
580 C18 C19  SING Y N 24 
580 C18 H18  SING N N 25 
580 C19 C20  DOUB Y N 26 
580 C19 F34  SING N N 27 
580 C20 C21  SING Y N 28 
580 C20 H20  SING N N 29 
580 C21 H21  SING N N 30 
580 C26 C27  SING Y N 31 
580 C26 H26  SING N N 32 
580 C27 C28  DOUB Y N 33 
580 C27 H27  SING N N 34 
580 C28 C29  SING Y N 35 
580 C28 H28  SING N N 36 
580 C29 N30  DOUB Y N 37 
580 C29 C35  SING N N 38 
580 C35 H351 SING N N 39 
580 C35 H352 SING N N 40 
580 C35 H353 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 
580 SMILES           ACDLabs              10.04 Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4                                                                              
580 InChI            InChI                1.02b InChI=1/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3 
580 InChIKey         InChI                1.02b NBDZLUOYAAVYHF-UHFFFAOYAB                                                                                         
580 SMILES_CANONICAL CACTVS               3.341 Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4                                                                                
580 SMILES           CACTVS               3.341 Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4                                                                                
580 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F                                                                            
580 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F                                                                            
# 
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 
580 "SYSTEMATIC NAME" ACDLabs              10.04 3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole 
580 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole 
# 
