data_MTK
# 
_chem_comp.id                                    MTK 
_chem_comp.name                                  MONTELUKAST 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H38 Cl N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "{1-[({(1R)-1-{3-[2-(7-CHLOROQUINOLIN-2-YL)ETHYL]PHENYL}-3-[2-(1-HYDROXY-1-METHYLETHYL)PHENYL]PROPYL}THIO)METHYL]CYCLOPROPYL}ACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        588.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTK 
_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 
MTK CAQ  CAQ  C  0 1 Y N N 52.834 8.683  -29.280 -6.152  2.518  7.791  CAQ  MTK 1  
MTK CAS  CAS  C  0 1 Y N N 52.852 7.849  -30.432 -7.127  1.535  7.709  CAS  MTK 2  
MTK CBK  CBK  C  0 1 Y N N 51.627 7.422  -31.023 -7.835  1.341  6.515  CBK  MTK 3  
MTK CAR  CAR  C  0 1 Y N N 51.604 6.589  -32.175 -8.828  0.354  6.399  CAR  MTK 4  
MTK CAO  CAO  C  0 1 Y N N 50.348 6.183  -32.731 -9.516  0.184  5.201  CAO  MTK 5  
MTK CBE  CBE  C  0 1 Y N N 49.125 6.604  -32.140 -9.215  0.997  4.116  CBE  MTK 6  
MTK CLAF CLAF CL 0 0 N N N 47.620 6.120  -32.812 -10.060 0.797  2.630  CLAF MTK 7  
MTK CAU  CAU  C  0 1 Y N N 49.143 7.437  -30.990 -8.227  1.979  4.231  CAU  MTK 8  
MTK CBL  CBL  C  0 1 Y N N 50.388 7.852  -30.426 -7.524  2.171  5.417  CBL  MTK 9  
MTK NBB  NBB  N  0 1 Y N N 50.413 8.655  -29.322 -6.578  3.126  5.493  NBB  MTK 10 
MTK CBG  CBG  C  0 1 Y N N 51.572 9.082  -28.735 -5.918  3.280  6.664  CBG  MTK 11 
MTK CAH  CAH  C  0 1 N N N 51.450 9.904  -27.612 -4.880  4.351  6.707  CAH  MTK 12 
MTK CAG  CAG  C  0 1 N N N 52.547 10.399 -26.891 -3.471  3.876  6.298  CAG  MTK 13 
MTK CBF  CBF  C  0 1 Y N N 52.463 11.249 -25.782 -3.404  3.364  4.880  CBF  MTK 14 
MTK CAT  CAT  C  0 1 Y N N 51.233 11.735 -25.273 -3.112  4.246  3.852  CAT  MTK 15 
MTK CAL  CAL  C  0 1 Y N N 53.672 11.637 -25.153 -3.637  2.020  4.632  CAL  MTK 16 
MTK CAK  CAK  C  0 1 Y N N 53.656 12.492 -24.026 -3.575  1.546  3.322  CAK  MTK 17 
MTK CAN  CAN  C  0 1 Y N N 52.430 12.980 -23.519 -3.282  2.422  2.276  CAN  MTK 18 
MTK CBI  CBI  C  0 1 Y N N 51.223 12.608 -24.149 -3.050  3.772  2.541  CBI  MTK 19 
MTK CBM  CBM  C  0 1 N N R 49.940 13.276 -23.673 -2.738  4.708  1.423  CBM  MTK 20 
MTK SBC  SBC  S  0 1 N N N 48.689 12.052 -23.236 -4.186  4.870  0.288  SBC  MTK 21 
MTK CAZ  CAZ  C  0 1 N N N 49.092 12.094 -21.462 -5.359  5.506  1.501  CAZ  MTK 22 
MTK CBO  CBO  C  0 1 N N N 48.254 11.175 -20.580 -6.709  5.755  0.856  CBO  MTK 23 
MTK CAX  CAX  C  0 1 N N N 46.743 11.350 -20.836 -7.393  4.582  0.249  CAX  MTK 24 
MTK CAY  CAY  C  0 1 N N N 47.451 9.973  -20.960 -7.898  5.171  1.534  CAY  MTK 25 
MTK CBA  CBA  C  0 1 N N N 48.688 11.268 -19.115 -6.819  7.077  0.206  CBA  MTK 26 
MTK CBD  CBD  C  0 1 N N N 50.110 10.725 -18.938 -6.271  7.102  -1.215 CBD  MTK 27 
MTK OAC  OAC  O  0 1 N N N 50.959 11.395 -18.326 -5.724  8.307  -1.517 OAC  MTK 28 
MTK OAD  OAD  O  0 1 N N N 50.413 9.624  -19.418 -6.315  6.161  -1.994 OAD  MTK 29 
MTK CAW  CAW  C  0 1 N N N 49.454 14.162 -24.796 -1.481  4.370  0.570  CAW  MTK 30 
MTK CAV  CAV  C  0 1 N N N 48.776 15.428 -24.321 -0.154  4.462  1.347  CAV  MTK 31 
MTK CBH  CBH  C  0 1 Y N N 49.036 16.504 -25.386 1.093   4.274  0.522  CBH  MTK 32 
MTK CAM  CAM  C  0 1 Y N N 50.215 17.252 -25.138 1.188   4.933  -0.697 CAM  MTK 33 
MTK CAI  CAI  C  0 1 Y N N 50.630 18.280 -25.990 2.333   4.772  -1.477 CAI  MTK 34 
MTK CAJ  CAJ  C  0 1 Y N N 49.863 18.593 -27.127 3.372   3.955  -1.031 CAJ  MTK 35 
MTK CAP  CAP  C  0 1 Y N N 48.680 17.867 -27.409 3.266   3.298  0.195  CAP  MTK 36 
MTK CBJ  CBJ  C  0 1 Y N N 48.224 16.810 -26.568 2.121   3.459  0.975  CBJ  MTK 37 
MTK CBN  CBN  C  0 1 N N N 46.868 16.068 -27.002 2.030   2.746  2.284  CBN  MTK 38 
MTK CAA  CAA  C  0 1 N N N 47.042 14.564 -27.297 1.866   3.669  3.518  CAA  MTK 39 
MTK CAB  CAB  C  0 1 N N N 45.810 16.249 -25.912 3.262   1.839  2.498  CAB  MTK 40 
MTK OAE  OAE  O  0 1 N N N 46.354 16.648 -28.209 0.869   1.885  2.309  OAE  MTK 41 
MTK HAQ  HAQ  H  0 1 N N N 53.757 9.010  -28.824 -5.600  2.674  8.711  HAQ  MTK 42 
MTK HAS  HAS  H  0 1 N N N 53.794 7.539  -30.859 -7.331  0.918  8.581  HAS  MTK 43 
MTK HAR  HAR  H  0 1 N N N 52.529 6.264  -32.628 -9.072  -0.288 7.243  HAR  MTK 44 
MTK HAO  HAO  H  0 1 N N N 50.330 5.551  -33.607 -10.282 -0.584 5.132  HAO  MTK 45 
MTK HAU  HAU  H  0 1 N N N 48.214 7.757  -30.541 -8.000  2.611  3.374  HAU  MTK 46 
MTK HAH1 1HAH H  0 0 N N N 50.917 10.797 -27.969 -5.178  5.169  6.029  HAH1 MTK 47 
MTK HAH2 2HAH H  0 0 N N N 50.993 9.219  -26.882 -4.838  4.814  7.707  HAH2 MTK 48 
MTK HAG1 1HAG H  0 0 N N N 53.058 9.501  -26.513 -3.145  3.071  6.970  HAG1 MTK 49 
MTK HAG2 2HAG H  0 0 N N N 52.999 11.072 -27.635 -2.745  4.688  6.436  HAG2 MTK 50 
MTK HAT  HAT  H  0 1 N N N 50.303 11.443 -25.738 -2.932  5.298  4.058  HAT  MTK 51 
MTK HAL  HAL  H  0 1 N N N 54.615 11.277 -25.538 -3.866  1.331  5.440  HAL  MTK 52 
MTK HAK  HAK  H  0 1 N N N 54.584 12.773 -23.551 -3.754  0.495  3.115  HAK  MTK 53 
MTK HAN  HAN  H  0 1 N N N 52.417 13.631 -22.658 -3.236  2.044  1.258  HAN  MTK 54 
MTK HBM  HBM  H  0 1 N N N 50.132 13.868 -22.766 -2.585  5.730  1.814  HBM  MTK 55 
MTK HAZ1 1HAZ H  0 0 N N N 50.144 11.790 -21.353 -5.455  4.779  2.313  HAZ1 MTK 56 
MTK HAZ2 2HAZ H  0 0 N N N 48.882 13.119 -21.124 -4.962  6.435  1.921  HAZ2 MTK 57 
MTK HAX1 1HAX H  0 0 N N N 46.182 11.960 -21.559 -6.892  3.622  0.299  HAX1 MTK 58 
MTK HAX2 2HAX H  0 0 N N N 45.877 11.767 -20.301 -8.001  4.717  -0.638 HAX2 MTK 59 
MTK HAY1 1HAY H  0 0 N N N 47.278 9.030  -20.420 -8.843  5.699  1.507  HAY1 MTK 60 
MTK HAY2 2HAY H  0 0 N N N 47.522 9.193  -21.732 -7.733  4.605  2.443  HAY2 MTK 61 
MTK HBA1 1HBA H  0 0 N N N 48.663 12.321 -18.799 -7.875  7.412  0.145  HBA1 MTK 62 
MTK HBA2 2HBA H  0 0 N N N 48.000 10.668 -18.502 -6.264  7.853  0.773  HBA2 MTK 63 
MTK HOAC HOAC H  0 0 N N N 51.785 10.926 -18.315 -5.369  8.329  -2.431 HOAC MTK 64 
MTK HAW1 1HAW H  0 0 N N N 48.729 13.590 -25.393 -1.580  3.386  0.097  HAW1 MTK 65 
MTK HAW2 2HAW H  0 0 N N N 50.339 14.466 -25.375 -1.397  5.095  -0.251 HAW2 MTK 66 
MTK HAV1 1HAV H  0 0 N N N 49.191 15.742 -23.352 -0.091  5.454  1.813  HAV1 MTK 67 
MTK HAV2 2HAV H  0 0 N N N 47.697 15.266 -24.184 -0.171  3.747  2.179  HAV2 MTK 68 
MTK HAM  HAM  H  0 1 N N N 50.809 17.021 -24.266 0.383   5.570  -1.053 HAM  MTK 69 
MTK HAI  HAI  H  0 1 N N N 51.534 18.831 -25.776 2.414   5.282  -2.433 HAI  MTK 70 
MTK HAJ  HAJ  H  0 1 N N N 50.177 19.389 -27.786 4.263   3.830  -1.639 HAJ  MTK 71 
MTK HAP  HAP  H  0 1 N N N 48.106 18.122 -28.288 4.080   2.663  0.533  HAP  MTK 72 
MTK HAA1 1HAA H  0 0 N N N 47.083 14.406 -28.385 1.671   3.098  4.433  HAA1 MTK 73 
MTK HAA2 2HAA H  0 0 N N N 47.976 14.206 -26.839 2.755   4.282  3.695  HAA2 MTK 74 
MTK HAA3 3HAA H  0 0 N N N 46.191 14.008 -26.878 1.007   4.336  3.380  HAA3 MTK 75 
MTK HAB1 1HAB H  0 0 N N N 46.300 16.292 -24.928 3.199   1.272  3.435  HAB1 MTK 76 
MTK HAB2 2HAB H  0 0 N N N 45.258 17.184 -26.088 4.188   2.423  2.511  HAB2 MTK 77 
MTK HAB3 3HAB H  0 0 N N N 45.111 15.400 -25.936 3.338   1.097  1.694  HAB3 MTK 78 
MTK HOAE HOAE H  0 0 N N N 46.240 17.583 -28.088 1.106   1.119  1.773  HOAE MTK 79 
# 
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 
MTK CAQ CAS  SING Y N 1  
MTK CAQ CBG  DOUB Y N 2  
MTK CAQ HAQ  SING N N 3  
MTK CAS CBK  DOUB Y N 4  
MTK CAS HAS  SING N N 5  
MTK CBK CAR  SING Y N 6  
MTK CBK CBL  SING Y N 7  
MTK CAR CAO  DOUB Y N 8  
MTK CAR HAR  SING N N 9  
MTK CAO CBE  SING Y N 10 
MTK CAO HAO  SING N N 11 
MTK CBE CLAF SING N N 12 
MTK CBE CAU  DOUB Y N 13 
MTK CAU CBL  SING Y N 14 
MTK CAU HAU  SING N N 15 
MTK CBL NBB  DOUB Y N 16 
MTK NBB CBG  SING Y N 17 
MTK CBG CAH  SING N N 18 
MTK CAH CAG  SING N N 19 
MTK CAH HAH1 SING N N 20 
MTK CAH HAH2 SING N N 21 
MTK CAG CBF  SING N N 22 
MTK CAG HAG1 SING N N 23 
MTK CAG HAG2 SING N N 24 
MTK CBF CAT  DOUB Y N 25 
MTK CBF CAL  SING Y N 26 
MTK CAT CBI  SING Y N 27 
MTK CAT HAT  SING N N 28 
MTK CAL CAK  DOUB Y N 29 
MTK CAL HAL  SING N N 30 
MTK CAK CAN  SING Y N 31 
MTK CAK HAK  SING N N 32 
MTK CAN CBI  DOUB Y N 33 
MTK CAN HAN  SING N N 34 
MTK CBI CBM  SING N N 35 
MTK CBM CAW  SING N N 36 
MTK CBM SBC  SING N N 37 
MTK CBM HBM  SING N N 38 
MTK SBC CAZ  SING N N 39 
MTK CAZ CBO  SING N N 40 
MTK CAZ HAZ1 SING N N 41 
MTK CAZ HAZ2 SING N N 42 
MTK CBO CAY  SING N N 43 
MTK CBO CAX  SING N N 44 
MTK CBO CBA  SING N N 45 
MTK CAX CAY  SING N N 46 
MTK CAX HAX1 SING N N 47 
MTK CAX HAX2 SING N N 48 
MTK CAY HAY1 SING N N 49 
MTK CAY HAY2 SING N N 50 
MTK CBA CBD  SING N N 51 
MTK CBA HBA1 SING N N 52 
MTK CBA HBA2 SING N N 53 
MTK CBD OAD  DOUB N N 54 
MTK CBD OAC  SING N N 55 
MTK OAC HOAC SING N N 56 
MTK CAW CAV  SING N N 57 
MTK CAW HAW1 SING N N 58 
MTK CAW HAW2 SING N N 59 
MTK CAV CBH  SING N N 60 
MTK CAV HAV1 SING N N 61 
MTK CAV HAV2 SING N N 62 
MTK CBH CBJ  DOUB Y N 63 
MTK CBH CAM  SING Y N 64 
MTK CAM CAI  DOUB Y N 65 
MTK CAM HAM  SING N N 66 
MTK CAI CAJ  SING Y N 67 
MTK CAI HAI  SING N N 68 
MTK CAJ CAP  DOUB Y N 69 
MTK CAJ HAJ  SING N N 70 
MTK CAP CBJ  SING Y N 71 
MTK CAP HAP  SING N N 72 
MTK CBJ CBN  SING N N 73 
MTK CBN OAE  SING N N 74 
MTK CBN CAA  SING N N 75 
MTK CBN CAB  SING N N 76 
MTK CAA HAA1 SING N N 77 
MTK CAA HAA2 SING N N 78 
MTK CAA HAA3 SING N N 79 
MTK CAB HAB1 SING N N 80 
MTK CAB HAB2 SING N N 81 
MTK CAB HAB3 SING N N 82 
MTK OAE HOAE SING N N 83 
# 
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 
MTK SMILES           ACDLabs              10.04 O=C(O)CC1(CC1)CSC(c2cccc(c2)CCc3nc4cc(Cl)ccc4cc3)CCc5ccccc5C(O)(C)C 
MTK InChI            InChI                1.02b 
InChI=1/C35H38ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-9,11-12,14,16,20-21,32,40H,10,13,15,17-19,22-23H2,1-2H3,(H,38,39)/t32-/m1/s1/f/h38H 
MTK InChIKey         InChI                1.02b QYOIIAUGMZLCEO-XZVYATCBDH 
MTK SMILES_CANONICAL CACTVS               3.341 CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=O)c3cccc(CCc4ccc5ccc(Cl)cc5n4)c3 
MTK SMILES           CACTVS               3.341 CC(C)(O)c1ccccc1CC[CH](SCC2(CC2)CC(O)=O)c3cccc(CCc4ccc5ccc(Cl)cc5n4)c3 
MTK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(c1ccccc1CC[C@H](c2cccc(c2)CCc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O 
MTK SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(c1ccccc1CCC(c2cccc(c2)CCc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)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 
MTK "SYSTEMATIC NAME" ACDLabs              10.04 "{1-[({(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid" 
MTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid"  
# 
