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 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 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 Y 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 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-]" 170 InChI InChI 1.03 "InChI=1S/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)" 170 InChIKey InChI 1.03 QOKFRQVFMZFNBC-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 170 "Create component" 2004-03-19 RCSB 170 "Modify aromatic_flag" 2011-06-04 RCSB 170 "Modify descriptor" 2011-06-04 RCSB #