data_0XP
# 
_chem_comp.id                                    0XP 
_chem_comp.name                                  "2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H11 Cl2 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-29 
_chem_comp.pdbx_modified_date                    2013-05-24 
_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                        393.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0XP 
_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        4GJ3 
_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 
0XP C1  C1  C  0 1 Y N N -9.350  -9.714  -15.227 0.901  1.617  0.960  C1  0XP 1  
0XP C2  C2  C  0 1 Y N N -10.159 -10.830 -15.397 2.220  1.862  1.275  C2  0XP 2  
0XP N3  N3  N  0 1 Y N N -10.219 -11.461 -16.565 3.196  1.236  0.643  N3  0XP 3  
0XP C4  C4  C  0 1 Y N N -9.506  -11.069 -17.623 2.954  0.352  -0.314 C4  0XP 4  
0XP C5  C5  C  0 1 Y N N -8.707  -9.928  -17.534 1.652  0.052  -0.688 C5  0XP 5  
0XP C6  C6  C  0 1 Y N N -8.588  -9.247  -16.317 0.599  0.689  -0.038 C6  0XP 6  
0XP N7  N7  N  0 1 N N N -7.779  -8.099  -16.317 -0.724 0.416  -0.383 N7  0XP 7  
0XP C8  C8  C  0 1 N N N -7.543  -7.189  -15.340 -1.683 0.419  0.564  C8  0XP 8  
0XP O9  O9  O  0 1 N N N -8.003  -7.271  -14.215 -1.409 0.740  1.704  O9  0XP 9  
0XP C10 C10 C  0 1 Y N N -6.673  -6.045  -15.691 -3.066 0.034  0.217  C10 0XP 10 
0XP C11 C11 C  0 1 Y N N -7.225  -4.748  -15.786 -3.976 1.005  -0.210 C11 0XP 11 
0XP C12 C12 C  0 1 Y N N -6.413  -3.681  -16.136 -5.267 0.644  -0.534 C12 0XP 12 
0XP C13 C13 C  0 1 Y N N -5.060  -3.890  -16.435 -5.665 -0.691 -0.435 C13 0XP 13 
0XP C14 C14 C  0 1 Y N N -4.514  -5.179  -16.365 -4.756 -1.661 -0.009 C14 0XP 14 
0XP C15 C15 C  0 1 Y N N -5.313  -6.252  -16.009 -3.463 -1.303 0.310  C15 0XP 15 
0XP CL1 CL1 CL 0 0 N N N -4.606  -7.838  -15.956 -2.334 -2.510 0.841  CL1 0XP 16 
0XP C17 C17 C  0 1 N N N -4.231  -2.784  -16.804 -7.007 -1.063 -0.766 C17 0XP 17 
0XP N18 N18 N  0 1 N N N -3.570  -1.908  -17.095 -8.072 -1.359 -1.029 N18 0XP 18 
0XP CL2 CL2 CL 0 0 N N N -8.906  -4.444  -15.450 -3.482 2.665  -0.332 CL2 0XP 19 
0XP N20 N20 N  0 1 N N N -9.666  -11.761 -18.831 4.019  -0.278 -0.956 N20 0XP 20 
0XP C21 C21 C  0 1 N N N -8.723  -12.017 -19.773 5.286  0.088  -0.678 C21 0XP 21 
0XP O22 O22 O  0 1 N N N -7.563  -11.659 -19.664 5.497  1.028  0.059  O22 0XP 22 
0XP C23 C23 C  0 1 N N R -9.176  -12.779 -20.995 6.439  -0.670 -1.282 C23 0XP 23 
0XP C25 C25 C  0 1 N N N -8.326  -12.731 -22.267 7.853  -0.206 -0.927 C25 0XP 24 
0XP C26 C26 C  0 1 N N R -8.367  -14.002 -21.413 7.305  -1.509 -0.340 C26 0XP 25 
0XP F1  F1  F  0 1 N N N -7.253  -14.311 -20.629 6.964  -1.514 1.017  F1  0XP 26 
0XP H1  H1  H  0 1 N N N -9.305  -9.211  -14.272 0.109  2.134  1.482  H1  0XP 27 
0XP H2  H2  H  0 1 N N N -10.749 -11.191 -14.567 2.459  2.576  2.049  H2  0XP 28 
0XP H3  H3  H  0 1 N N N -8.180  -9.570  -18.406 1.459  -0.669 -1.468 H3  0XP 29 
0XP H4  H4  H  0 1 N N N -7.299  -7.924  -17.177 -0.955 0.223  -1.306 H4  0XP 30 
0XP H5  H5  H  0 1 N N N -6.825  -2.684  -16.179 -5.970 1.395  -0.864 H5  0XP 31 
0XP H6  H6  H  0 1 N N N -3.469  -5.335  -16.589 -5.065 -2.693 0.068  H6  0XP 32 
0XP H7  H7  H  0 1 N N N -10.584 -12.108 -19.022 3.848  -0.981 -1.602 H7  0XP 33 
0XP H24 H24 H  0 1 N N N -10.263 -12.847 -21.149 6.274  -1.053 -2.289 H24 0XP 34 
0XP H8  H8  H  0 1 N N N -7.414  -12.117 -22.297 8.618  -0.285 -1.699 H8  0XP 35 
0XP H9  H9  H  0 1 N N N -8.812  -12.715 -23.254 7.949  0.647  -0.255 H9  0XP 36 
0XP H27 H27 H  0 1 N N N -8.950  -14.834 -21.834 7.709  -2.444 -0.727 H27 0XP 37 
# 
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 
0XP C25 C26 SING N N 1  
0XP C25 C23 SING N N 2  
0XP C26 C23 SING N N 3  
0XP C26 F1  SING N N 4  
0XP C23 C21 SING N N 5  
0XP C21 O22 DOUB N N 6  
0XP C21 N20 SING N N 7  
0XP N20 C4  SING N N 8  
0XP C4  C5  DOUB Y N 9  
0XP C4  N3  SING Y N 10 
0XP C5  C6  SING Y N 11 
0XP N18 C17 TRIP N N 12 
0XP C17 C13 SING N N 13 
0XP N3  C2  DOUB Y N 14 
0XP C13 C14 DOUB Y N 15 
0XP C13 C12 SING Y N 16 
0XP C14 C15 SING Y N 17 
0XP C6  N7  SING N N 18 
0XP C6  C1  DOUB Y N 19 
0XP N7  C8  SING N N 20 
0XP C12 C11 DOUB Y N 21 
0XP C15 CL1 SING N N 22 
0XP C15 C10 DOUB Y N 23 
0XP C11 C10 SING Y N 24 
0XP C11 CL2 SING N N 25 
0XP C10 C8  SING N N 26 
0XP C2  C1  SING Y N 27 
0XP C8  O9  DOUB N N 28 
0XP C1  H1  SING N N 29 
0XP C2  H2  SING N N 30 
0XP C5  H3  SING N N 31 
0XP N7  H4  SING N N 32 
0XP C12 H5  SING N N 33 
0XP C14 H6  SING N N 34 
0XP N20 H7  SING N N 35 
0XP C23 H24 SING N N 36 
0XP C25 H8  SING N N 37 
0XP C25 H9  SING N N 38 
0XP C26 H27 SING N N 39 
# 
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 
0XP SMILES           ACDLabs              12.01 "O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3F"                                                                                                          
0XP InChI            InChI                1.03  "InChI=1S/C17H11Cl2FN4O2/c18-11-3-8(7-21)4-12(19)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-13(10)20/h1-5,10,13H,6H2,(H2,22,23,24,25,26)/t10-,13+/m0/s1" 
0XP InChIKey         InChI                1.03  TZBYGJGLZFYXII-GXFFZTMASA-N                                                                                                                                
0XP SMILES_CANONICAL CACTVS               3.370 "F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2"                                                                                                
0XP SMILES           CACTVS               3.370 "F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2"                                                                                                    
0XP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)[C@H]3C[C@H]3F"                                                                                                  
0XP SMILES           "OpenEye OEToolkits" 1.7.6 "c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3F"                                                                                                          
# 
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 
0XP "SYSTEMATIC NAME" ACDLabs              12.01 "2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide"        
0XP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,6-bis(chloranyl)-4-cyano-N-[2-[[(1R,2R)-2-fluoranylcyclopropyl]carbonylamino]pyridin-4-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0XP "Create component" 2012-08-29 RCSB 
0XP "Initial release"  2013-05-29 RCSB 
# 
