data_974
# 
_chem_comp.id                                    974 
_chem_comp.name                                  "1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H27 F2 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ZK-806974 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        565.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     974 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1QB1 
_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 
974 O1   O1   O 0 1 N N N 11.725 36.615 12.078 0.610  2.643  -1.905 O1   974 1  
974 C11  C11  C 0 1 Y N N 12.552 36.164 11.099 -0.083 3.564  -1.184 C11  974 2  
974 C12  C12  C 0 1 Y N N 12.047 35.979 9.792  -0.256 3.390  0.177  C12  974 3  
974 C13  C13  C 0 1 Y N N 12.858 35.561 8.730  -0.968 4.338  0.913  C13  974 4  
974 C14  C14  C 0 1 Y N N 14.207 35.271 8.965  -1.502 5.458  0.274  C14  974 5  
974 C15  C15  C 0 1 Y N N 14.755 35.430 10.239 -1.327 5.626  -1.083 C15  974 6  
974 C16  C16  C 0 1 Y N N 13.947 35.886 11.309 -0.614 4.688  -1.816 C16  974 7  
974 O11  O11  O 0 1 N N N 14.542 36.035 12.529 -0.443 4.858  -3.153 O11  974 8  
974 C17  C17  C 0 1 N N N 12.206 35.388 7.495  -1.156 4.156  2.369  C17  974 9  
974 N11  N11  N 0 1 N N N 10.911 35.654 7.296  -1.968 5.020  3.072  N11  974 10 
974 N12  N12  N 0 1 N N N 12.790 34.912 6.405  -0.555 3.179  2.987  N12  974 11 
974 C1   C1   C 0 1 Y N N 10.922 37.763 13.997 2.188  1.198  -0.880 C1   974 12 
974 F1   F1   F 0 1 N N N 10.310 36.720 14.501 3.198  1.821  -1.526 F1   974 13 
974 C2   C2   C 0 1 Y N N 10.868 39.018 14.670 2.450  0.135  -0.017 C2   974 14 
974 C3   C3   C 0 1 Y N N 11.526 40.116 14.086 1.376  -0.472 0.632  C3   974 15 
974 F2   F2   F 0 1 N N N 11.509 41.276 14.687 1.583  -1.505 1.478  F2   974 16 
974 C4   C4   C 0 1 Y N N 12.203 39.942 12.872 0.092  -0.009 0.391  C4   974 17 
974 N5   N5   N 1 1 Y N N 12.239 38.744 12.252 -0.119 1.004  -0.436 N5   974 18 
974 C6   C6   C 0 1 Y N N 11.617 37.672 12.797 0.877  1.609  -1.067 C6   974 19 
974 N31  N31  N 0 1 N N N 10.196 39.162 15.844 3.757  -0.306 0.196  N31  974 20 
974 C32  C32  C 0 1 N N N 10.226 38.068 16.805 3.805  -1.706 -0.240 C32  974 21 
974 C33  C33  C 0 1 N N R 10.445 38.655 18.236 5.213  -2.265 -0.029 C33  974 22 
974 C34  C34  C 0 1 N N N 9.283  39.670 18.553 5.557  -2.214 1.463  C34  974 23 
974 C35  C35  C 0 1 N N N 9.324  40.820 17.483 5.392  -0.775 1.962  C35  974 24 
974 C36  C36  C 0 1 N N N 9.250  40.234 16.049 3.974  -0.293 1.647  C36  974 25 
974 C37  C37  C 0 1 N N N 10.598 37.651 19.316 5.267  -3.693 -0.508 C37  974 26 
974 O31  O31  O 0 1 N N N 9.575  37.381 20.006 6.410  -4.390 -0.416 O31  974 27 
974 O32  O32  O 0 1 N N N 11.712 37.451 19.875 4.280  -4.210 -0.977 O32  974 28 
974 O2   O2   O 0 1 N N N 12.878 40.885 12.228 -0.961 -0.596 1.015  O2   974 29 
974 C21  C21  C 0 1 Y N N 12.556 42.116 11.829 -1.765 -1.096 0.040  C21  974 30 
974 C22  C22  C 0 1 Y N N 11.274 42.363 11.340 -1.456 -0.877 -1.295 C22  974 31 
974 C23  C23  C 0 1 Y N N 10.936 43.662 10.917 -2.271 -1.384 -2.291 C23  974 32 
974 C24  C24  C 0 1 Y N N 11.903 44.682 10.995 -3.397 -2.111 -1.963 C24  974 33 
974 C25  C25  C 0 1 Y N N 13.198 44.424 11.488 -3.716 -2.336 -0.623 C25  974 34 
974 C26  C26  C 0 1 Y N N 13.522 43.133 11.925 -2.897 -1.820 0.380  C26  974 35 
974 C27  C27  C 0 1 Y N N 14.137 45.467 11.605 -4.922 -3.115 -0.269 C27  974 36 
974 N21  N21  N 0 1 Y N N 14.557 46.353 10.667 -5.742 -2.878 0.796  N21  974 37 
974 C30  C30  C 0 1 N N N 14.167 46.461 9.282  -5.595 -1.810 1.788  C30  974 38 
974 N22  N22  N 0 1 Y N N 14.745 45.712 12.787 -5.383 -4.159 -0.921 N22  974 39 
974 C28  C28  C 0 1 Y N N 15.490 47.254 11.246 -6.731 -3.823 0.758  C28  974 40 
974 C29  C29  C 0 1 Y N N 15.615 46.811 12.719 -6.489 -4.606 -0.314 C29  974 41 
974 H12  H12  H 0 1 N N N 10.978 36.168 9.593  0.158  2.523  0.668  H12  974 42 
974 H14  H14  H 0 1 N N N 14.844 34.913 8.138  -2.054 6.192  0.842  H14  974 43 
974 H15  H15  H 0 1 N N N 15.821 35.196 10.399 -1.741 6.493  -1.576 H15  974 44 
974 HO11 HO11 H 0 0 N N N 15.463 35.851 12.667 0.374  5.362  -3.268 HO11 974 45 
974 HN11 HN11 H 0 0 N N N 10.592 36.611 7.447  -2.481 5.695  2.601  HN11 974 46 
974 H121 1H12 H 0 0 N N N 12.317 34.786 5.509  ?      ?      ?      H121 974 47 
974 H122 2H12 H 0 0 N N N 13.199 34.011 6.654  -0.735 3.015  3.926  H122 974 48 
974 HN5  HN5  H 0 1 N N N 12.738 38.648 11.367 -1.027 1.311  -0.584 HN5  974 49 
974 H321 1H32 H 0 0 N N N 9.317  37.424 16.744 3.092  -2.291 0.340  H321 974 50 
974 H322 2H32 H 0 0 N N N 10.983 37.293 16.543 3.546  -1.765 -1.297 H322 974 51 
974 H33  H33  H 0 1 N N N 11.431 39.175 18.218 5.931  -1.666 -0.589 H33  974 52 
974 H341 1H34 H 0 0 N N N 8.285  39.175 18.612 6.589  -2.535 1.611  H341 974 53 
974 H342 2H34 H 0 0 N N N 9.323  40.055 19.598 4.886  -2.871 2.016  H342 974 54 
974 H351 1H35 H 0 0 N N N 8.527  41.579 17.661 6.115  -0.130 1.462  H351 974 55 
974 H352 2H35 H 0 0 N N N 10.214 41.477 17.616 5.557  -0.741 3.039  H352 974 56 
974 H361 1H36 H 0 0 N N N 9.374  41.032 15.281 3.844  0.721  2.024  H361 974 57 
974 H362 2H36 H 0 0 N N N 8.213  39.908 15.800 3.252  -0.953 2.128  H362 974 58 
974 HO31 HO31 H 0 0 N N N 9.673  36.737 20.698 6.444  -5.306 -0.724 HO31 974 59 
974 H22  H22  H 0 1 N N N 10.538 41.543 11.288 -0.576 -0.308 -1.558 H22  974 60 
974 H23  H23  H 0 1 N N N 9.926  43.877 10.529 -2.025 -1.210 -3.328 H23  974 61 
974 H24  H24  H 0 1 N N N 11.641 45.701 10.664 -4.031 -2.505 -2.743 H24  974 62 
974 H26  H26  H 0 1 N N N 14.522 42.920 12.338 -3.139 -1.991 1.418  H26  974 63 
974 H301 1H30 H 0 0 N N N 14.512 47.189 8.511  -4.770 -2.050 2.460  H301 974 64 
974 H302 2H30 H 0 0 N N N 14.353 45.453 8.842  -5.387 -0.869 1.280  H302 974 65 
974 H303 3H30 H 0 0 N N N 13.055 46.545 9.293  -6.516 -1.718 2.362  H303 974 66 
974 H28  H28  H 0 1 N N N 15.983 48.075 10.699 -7.551 -3.924 1.454  H28  974 67 
974 H29  H29  H 0 1 N N N 16.210 47.203 13.560 -7.085 -5.450 -0.628 H29  974 68 
# 
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 
974 O1  C11  SING N N 1  
974 O1  C6   SING N N 2  
974 C11 C12  DOUB Y N 3  
974 C11 C16  SING Y N 4  
974 C12 C13  SING Y N 5  
974 C12 H12  SING N N 6  
974 C13 C14  DOUB Y N 7  
974 C13 C17  SING N N 8  
974 C14 C15  SING Y N 9  
974 C14 H14  SING N N 10 
974 C15 C16  DOUB Y N 11 
974 C15 H15  SING N N 12 
974 C16 O11  SING N N 13 
974 O11 HO11 SING N N 14 
974 C17 N11  DOUB N N 15 
974 C17 N12  SING N N 16 
974 N11 HN11 SING N N 17 
974 N12 H121 SING N N 18 
974 N12 H122 SING N N 19 
974 C1  F1   SING N N 20 
974 C1  C2   DOUB Y N 21 
974 C1  C6   SING Y N 22 
974 C2  C3   SING Y N 23 
974 C2  N31  SING N N 24 
974 C3  F2   SING N N 25 
974 C3  C4   DOUB Y N 26 
974 C4  N5   SING Y N 27 
974 C4  O2   SING N N 28 
974 N5  C6   DOUB Y N 29 
974 N5  HN5  SING N N 30 
974 N31 C32  SING N N 31 
974 N31 C36  SING N N 32 
974 C32 C33  SING N N 33 
974 C32 H321 SING N N 34 
974 C32 H322 SING N N 35 
974 C33 C34  SING N N 36 
974 C33 C37  SING N N 37 
974 C33 H33  SING N N 38 
974 C34 C35  SING N N 39 
974 C34 H341 SING N N 40 
974 C34 H342 SING N N 41 
974 C35 C36  SING N N 42 
974 C35 H351 SING N N 43 
974 C35 H352 SING N N 44 
974 C36 H361 SING N N 45 
974 C36 H362 SING N N 46 
974 C37 O31  SING N N 47 
974 C37 O32  DOUB N N 48 
974 O31 HO31 SING N N 49 
974 O2  C21  SING N N 50 
974 C21 C22  DOUB Y N 51 
974 C21 C26  SING Y N 52 
974 C22 C23  SING Y N 53 
974 C22 H22  SING N N 54 
974 C23 C24  DOUB Y N 55 
974 C23 H23  SING N N 56 
974 C24 C25  SING Y N 57 
974 C24 H24  SING N N 58 
974 C25 C26  DOUB Y N 59 
974 C25 C27  SING N N 60 
974 C26 H26  SING N N 61 
974 C27 N21  SING Y N 62 
974 C27 N22  DOUB Y N 63 
974 N21 C30  SING N N 64 
974 N21 C28  SING Y N 65 
974 C30 H301 SING N N 66 
974 C30 H302 SING N N 67 
974 C30 H303 SING N N 68 
974 N22 C29  SING Y N 69 
974 C28 C29  DOUB Y N 70 
974 C28 H28  SING N N 71 
974 C29 H29  SING N N 72 
# 
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 
974 SMILES           ACDLabs              10.04 Fc4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5 
974 InChI            InChI                1.02b 
;InChI=1/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1/fC28H27F2N6O5/h31,34,38H,32H2/q+1/b31-24+
;
974 InChIKey         InChI                1.02b PSJQZXADHMZXED-JKBSYGKEDL 
974 SMILES_CANONICAL CACTVS               3.341 Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2 
974 SMILES           CACTVS               3.341 Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[CH](C5)C(O)=O)c3F)c2 
974 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F 
974 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCCC(C5)C(=O)O)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 
974 "SYSTEMATIC NAME" ACDLabs              10.04 2-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium            
974 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-1-[2-(5-carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]pyridin-1-ium-4-yl]piperidine-3-carboxylic acid" 
# 
