data_170
# 
_chem_comp.id                                    170 
_chem_comp.name                                  (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 Cl2 F2 N9 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-19 
_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                        552.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     170 
_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        1SL3 
_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 
170 C8   C8   C  0  1 Y N N 19.885 -14.493 26.092 8.289  -0.903 0.912  C8   170 1  
170 C2   C2   C  0  1 Y N N 19.809 -15.892 25.716 7.338  -0.836 -0.090 C2   170 2  
170 N1   N1   N  1  1 Y N N 20.884 -16.499 25.055 7.654  -0.391 -1.291 N1   170 3  
170 C4   C4   C  0  1 Y N N 22.063 -15.864 24.698 8.877  0.014  -1.581 C4   170 4  
170 C5   C5   C  0  1 Y N N 22.184 -14.477 25.045 9.877  -0.020 -0.629 C5   170 5  
170 C6   C6   C  0  1 Y N N 21.099 -13.817 25.744 9.583  -0.487 0.644  C6   170 6  
170 C11  C11  C  0  1 N N N 18.542 -16.722 25.922 5.928  -1.286 0.191  C11  170 7  
170 C1   C1   C  0  1 N N N 17.927 -17.156 24.605 4.989  -0.079 0.149  C1   170 8  
170 N18  N18  N  0  1 N N N 17.239 -16.049 23.918 3.640  -0.495 0.538  N18  170 9  
170 C21  C21  C  0  1 Y N N 17.943 -15.375 22.884 2.609  0.436  0.575  C21  170 10 
170 C22  C22  C  0  1 Y N N 17.422 -14.138 22.276 1.254  0.029  0.958  C22  170 11 
170 N23  N23  N  0  1 Y N N 18.145 -13.509 21.290 0.282  0.969  0.986  N23  170 12 
170 C24  C24  C  0  1 Y N N 19.445 -13.924 20.814 0.591  2.253  0.648  C24  170 13 
170 C25  C25  C  0  1 Y N N 19.952 -15.078 21.446 1.852  2.592  0.294  C25  170 14 
170 N3   N3   N  0  1 Y N N 19.219 -15.785 22.393 2.835  1.694  0.261  N3   170 15 
170 O28  O28  O  0  1 N N N 16.347 -13.676 22.647 1.010  -1.129 1.254  O28  170 16 
170 CL2  CL2  CL 0  0 N N N 20.294 -13.068 19.627 -0.648 3.468  0.673  CL2  170 17 
170 C33  C33  C  0  1 N N N 17.612 -12.270 20.689 -1.086 0.611  1.368  C33  170 18 
170 C34  C34  C  0  1 N N N 16.136 -12.412 20.352 -1.860 0.204  0.141  C34  170 19 
170 N37  N37  N  0  1 N N N 15.399 -11.312 20.555 -3.151 -0.169 0.251  N37  170 20 
170 O38  O38  O  0  1 N N N 15.696 -13.463 19.897 -1.322 0.213  -0.946 O38  170 21 
170 C39  C39  C  0  1 N N N 13.962 -11.352 20.248 -3.903 -0.564 -0.943 C39  170 22 
170 C40  C40  C  0  1 Y N N 13.105 -11.355 21.507 -5.311 -0.932 -0.550 C40  170 23 
170 C43  C43  C  0  1 Y N N 13.096 -10.161 22.309 -5.664 -2.260 -0.410 C43  170 24 
170 C44  C44  C  0  1 Y N N 12.284 -10.195 23.495 -6.956 -2.599 -0.049 C44  170 25 
170 C45  C45  C  0  1 Y N N 11.504 -11.337 23.899 -7.897 -1.609 0.173  C45  170 26 
170 C50  C50  C  0  1 Y N N 12.334 -12.497 21.900 -6.251 0.063  -0.322 C50  170 27 
170 C47  C47  C  0  1 Y N N 11.510 -12.522 23.098 -7.548 -0.280 0.035  C47  170 28 
170 F1   F1   F  0  1 N N N 18.832 -17.878 26.542 5.534  -2.217 -0.777 F1   170 29 
170 F2   F2   F  0  1 N N N 17.618 -16.078 26.655 5.870  -1.878 1.457  F2   170 30 
170 CL1  CL1  CL 0  0 N N N 12.238 -8.757  24.485 -7.398 -4.269 0.126  CL1  170 31 
170 O1   O1   O  -1 1 N N N 20.772 -17.803 24.723 6.655  -0.341 -2.293 O1   170 32 
170 N14  N14  N  0  1 Y N N 13.235 -15.703 20.545 -5.715 3.525  -0.166 N14  170 33 
170 N13  N13  N  0  1 Y N N 12.384 -15.232 19.803 -5.008 3.242  -1.200 N13  170 34 
170 N12  N12  N  0  1 Y N N 11.967 -14.102 20.201 -5.059 1.977  -1.443 N12  170 35 
170 N11  N11  N  0  1 Y N N 12.475 -13.668 21.215 -5.894 1.412  -0.462 N11  170 36 
170 C46  C46  C  0  1 Y N N 13.351 -14.726 21.584 -6.274 2.447  0.318  C46  170 37 
170 H8   H8   H  0  1 N N N 19.065 -13.972 26.614 8.025  -1.273 1.892  H8   170 38 
170 H4   H4   H  0  1 N N N 22.853 -16.426 24.172 9.097  0.377  -2.574 H4   170 39 
170 H5   H5   H  0  1 N N N 23.100 -13.925 24.778 10.875 0.313  -0.872 H5   170 40 
170 H6   H6   H  0  1 N N N 21.202 -12.755 26.023 10.346 -0.525 1.408  H6   170 41 
170 H11  1H1  H  0  1 N N N 17.246 -18.027 24.746 5.348  0.684  0.839  H11  170 42 
170 H12  2H1  H  0  1 N N N 18.688 -17.630 23.942 4.966  0.329  -0.862 H12  170 43 
170 HN1  HN1  H  0  1 N N N 16.924 -15.368 24.609 3.466  -1.420 0.771  HN1  170 44 
170 H25  H25  H  0  1 N N N 20.961 -15.442 21.190 2.067  3.618  0.031  H25  170 45 
170 H331 1H33 H  0  0 N N N 18.207 -11.957 19.799 -1.061 -0.220 2.073  H331 170 46 
170 H332 2H33 H  0  0 N N N 17.800 -11.385 21.340 -1.569 1.469  1.835  H332 170 47 
170 H37  H37  H  0  1 N N N 15.898 -10.500 20.918 -3.581 -0.176 1.120  H37  170 48 
170 H391 1H39 H  0  0 N N N 13.714 -12.217 19.589 -3.929 0.267  -1.648 H391 170 49 
170 H392 2H39 H  0  0 N N N 13.672 -10.520 19.565 -3.420 -1.422 -1.409 H392 170 50 
170 H43  H43  H  0  1 N N N 13.680 -9.268  22.030 -4.932 -3.035 -0.584 H43  170 51 
170 H45  H45  H  0  1 N N N 10.902 -11.304 24.822 -8.905 -1.876 0.455  H45  170 52 
170 H47  H47  H  0  1 N N N 10.914 -13.404 23.387 -8.283 0.493  0.209  H47  170 53 
170 H46  H46  H  0  1 N N N 13.986 -14.778 22.485 -6.920 2.393  1.182  H46  170 54 
# 
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 
170 C8  C2   SING Y N 1  
170 C8  C6   DOUB Y N 2  
170 C8  H8   SING N N 3  
170 C2  N1   DOUB Y N 4  
170 C2  C11  SING N N 5  
170 N1  C4   SING Y N 6  
170 N1  O1   SING N N 7  
170 C4  C5   DOUB Y N 8  
170 C4  H4   SING N N 9  
170 C5  C6   SING Y N 10 
170 C5  H5   SING N N 11 
170 C6  H6   SING N N 12 
170 C11 C1   SING N N 13 
170 C11 F1   SING N N 14 
170 C11 F2   SING N N 15 
170 C1  N18  SING N N 16 
170 C1  H11  SING N N 17 
170 C1  H12  SING N N 18 
170 N18 C21  SING N N 19 
170 N18 HN1  SING N N 20 
170 C21 C22  SING Y N 21 
170 C21 N3   DOUB Y N 22 
170 C22 N23  SING Y N 23 
170 C22 O28  DOUB N N 24 
170 N23 C24  SING Y N 25 
170 N23 C33  SING N N 26 
170 C24 C25  DOUB Y N 27 
170 C24 CL2  SING N N 28 
170 C25 N3   SING Y N 29 
170 C25 H25  SING N N 30 
170 C33 C34  SING N N 31 
170 C33 H331 SING N N 32 
170 C33 H332 SING N N 33 
170 C34 N37  SING N N 34 
170 C34 O38  DOUB N N 35 
170 N37 C39  SING N N 36 
170 N37 H37  SING N N 37 
170 C39 C40  SING N N 38 
170 C39 H391 SING N N 39 
170 C39 H392 SING N N 40 
170 C40 C43  DOUB Y N 41 
170 C40 C50  SING Y N 42 
170 C43 C44  SING Y N 43 
170 C43 H43  SING N N 44 
170 C44 C45  DOUB Y N 45 
170 C44 CL1  SING N N 46 
170 C45 C47  SING Y N 47 
170 C45 H45  SING N N 48 
170 C50 C47  DOUB Y N 49 
170 C50 N11  SING N N 50 
170 C47 H47  SING N N 51 
170 N14 N13  SING Y N 52 
170 N14 C46  DOUB Y N 53 
170 N13 N12  DOUB Y N 54 
170 N12 N11  SING Y N 55 
170 N11 C46  SING Y N 56 
170 C46 H46  SING N N 57 
# 
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 
170 SMILES           ACDLabs              10.04 [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2=O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4                                                                                                                        
170 InChI            InChI                1.02b InChI=1/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)/f/h26,28H 
170 InChIKey         InChI                1.02b QOKFRQVFMZFNBC-SKKVRFOWCO                                                                                                                                                                    
170 SMILES_CANONICAL CACTVS               3.341 [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=O                                                                                                                        
170 SMILES           CACTVS               3.341 [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=O                                                                                                                        
170 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc[n+](c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)Cl)(F)F)[O-]                                                                                                                    
170 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc[n+](c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)Cl)(F)F)[O-]                                                                                                                    
# 
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 
170 "SYSTEMATIC NAME" ACDLabs              10.04 2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide                  
170 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-N-[[5-chloro-2-(1,2,3,4-tetrazol-1-yl)phenyl]methyl]ethanamide 
# 
