data_CY7
# 
_chem_comp.id                                    CY7 
_chem_comp.name                                  S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PHENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]AMINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H36 Cl N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-02 
_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                        678.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CY7 
_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        ? 
_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 
CY7 CAN  CAN  C  0 1 Y N N 9.696  0.042  14.430 -8.412  -1.868 -0.083 CAN  CY7 1  
CY7 CAL  CAL  C  0 1 Y N N 9.486  -1.327 14.486 -9.643  -2.491 -0.218 CAL  CY7 2  
CY7 CAK  CAK  C  0 1 Y N N 10.268 -2.087 15.338 -10.713 -2.003 0.516  CAK  CY7 3  
CY7 CAM  CAM  C  0 1 Y N N 11.237 -1.462 16.112 -10.519 -0.919 1.351  CAM  CY7 4  
CY7 NAZ  NAZ  N  0 1 Y N N 11.418 -0.156 16.043 -9.333  -0.351 1.454  NAZ  CY7 5  
CY7 CBK  CBK  C  0 1 Y N N 10.680 0.611  15.228 -8.293  -0.788 0.772  CBK  CY7 6  
CY7 CAV  CAV  C  0 1 N N N 10.920 2.120  15.176 -6.960  -0.103 0.927  CAV  CY7 7  
CY7 OBE  OBE  O  0 1 N N N 10.128 2.907  14.400 -5.994  -0.749 0.095  OBE  CY7 8  
CY7 CBN  CBN  C  0 1 Y N N 8.884  2.980  14.938 -4.729  -0.250 0.117  CBN  CY7 9  
CY7 CBJ  CBJ  C  0 1 Y N N 8.013  3.983  14.540 -3.741  -0.831 -0.669 CBJ  CY7 10 
CY7 CAR  CAR  C  0 1 Y N N 6.740  4.058  15.092 -2.457  -0.328 -0.650 CAR  CY7 11 
CY7 CLA  CLA  CL 0 0 N N N 8.521  5.138  13.355 -4.125  -2.193 -1.675 CLA  CY7 12 
CY7 CAP  CAP  C  0 1 Y N N 8.484  2.052  15.889 -4.430  0.842  0.919  CAP  CY7 13 
CY7 CAO  CAO  C  0 1 Y N N 7.212  2.126  16.440 -3.149  1.353  0.945  CAO  CY7 14 
CY7 CBI  CBI  C  0 1 Y N N 6.337  3.128  16.042 -2.150  0.768  0.161  CBI  CY7 15 
CY7 NBC  NBC  N  0 1 N N N 5.122  3.189  16.581 -0.879  1.269  0.184  NBC  CY7 16 
CY7 CBP  CBP  C  0 1 N N N 4.052  3.488  15.849 -0.649  2.503  -0.228 CBP  CY7 17 
CY7 CBR  CBR  C  0 1 Y N N 2.993  4.188  16.405 0.673   3.141  -0.060 CBR  CY7 18 
CY7 CAS  CAS  C  0 1 Y N N 3.038  4.588  17.734 1.795   2.397  0.299  CAS  CY7 19 
CY7 CBL  CBL  C  0 1 N N N 3.968  3.104  14.523 -1.699  3.310  -0.885 CBL  CY7 20 
CY7 CAJ  CAJ  C  0 1 N N N 5.040  2.380  13.915 -2.913  2.700  -1.339 CAJ  CY7 21 
CY7 NAD  NAD  N  0 1 N N N 5.892  1.804  13.429 -3.876  2.217  -1.700 NAD  CY7 22 
CY7 CAQ  CAQ  C  0 1 N N N 2.836  3.433  13.789 -1.486  4.660  -1.050 CAQ  CY7 23 
CY7 NBA  NBA  N  0 1 N N N 1.838  4.103  14.342 -0.350  5.256  -0.619 NBA  CY7 24 
CY7 CBQ  CBQ  C  0 1 Y N N 1.885  4.489  15.624 0.776   4.527  -0.271 CBQ  CY7 25 
CY7 CAT  CAT  C  0 1 Y N N 0.819  5.191  16.174 2.009   5.150  -0.126 CAT  CY7 26 
CY7 CBO  CBO  C  0 1 Y N N 0.864  5.590  17.504 3.121   4.407  0.228  CBO  CY7 27 
CY7 OBD  OBD  O  0 1 N N N -0.173 6.279  18.047 4.324   5.022  0.370  OBD  CY7 28 
CY7 CAU  CAU  C  0 1 N N N -1.179 6.493  17.053 4.365   6.431  0.137  CAU  CY7 29 
CY7 CAA  CAA  C  0 1 N N N -2.275 7.381  17.640 5.793   6.941  0.342  CAA  CY7 30 
CY7 CBM  CBM  C  0 1 Y N N 1.974  5.291  18.282 3.016   3.030  0.443  CBM  CY7 31 
CY7 NBB  NBB  N  0 1 N N N 2.019  5.672  19.552 4.150   2.290  0.804  NBB  CY7 32 
CY7 CBH  CBH  C  0 1 N N N 0.957  5.495  20.328 4.294   1.022  0.370  CBH  CY7 33 
CY7 OAG  OAG  O  0 1 N N N -0.096 4.989  19.948 3.407   0.496  -0.269 OAG  CY7 34 
CY7 CAX  CAX  C  0 1 N N N 1.124  5.961  21.772 5.556   0.258  0.678  CAX  CY7 35 
CY7 CBT  CBT  C  0 1 N N S 1.147  4.766  22.722 5.462   -1.145 0.075  CBT  CY7 36 
CY7 CAY  CAY  C  0 1 N N N 1.630  5.228  24.095 6.790   -1.878 0.280  CAY  CY7 37 
CY7 NBU  NBU  N  0 1 N N N 2.542  6.366  23.918 6.700   -3.225 -0.298 NBU  CY7 38 
CY7 CAB  CAB  C  0 1 N N N 3.526  6.390  25.007 6.557   -3.162 -1.759 CAB  CY7 39 
CY7 CAC  CAC  C  0 1 N N N 3.240  6.228  22.632 7.862   -4.040 0.082  CAC  CY7 40 
CY7 SG   SG   S  0 1 N N N -0.500 3.986  22.833 4.131   -2.067 0.893  SG   CY7 41 
CY7 CB   CB   C  0 1 N N N -0.078 2.302  22.261 4.074   -3.619 -0.044 CB   CY7 42 
CY7 CA   CA   C  0 1 N N R -1.246 1.607  21.565 2.982   -4.523 0.531  CA   CY7 43 
CY7 C    C    C  0 1 N N N -1.918 0.660  22.553 2.935   -5.813 -0.247 C    CY7 44 
CY7 O    O    O  0 1 N N N -2.656 1.140  23.439 3.466   -6.804 0.194  O    CY7 45 
CY7 N    N    N  0 1 N N N -2.232 2.618  21.165 3.279   -4.813 1.941  N    CY7 46 
CY7 OXT  OXT  O  0 1 N N N -1.685 -0.638 22.417 2.303   -5.859 -1.430 OXT  CY7 47 
CY7 HAN  HAN  H  0 1 N N N 9.101  0.659  13.773 -7.555  -2.224 -0.636 HAN  CY7 48 
CY7 HAL  HAL  H  0 1 N N N 8.726  -1.792 13.876 -9.765  -3.336 -0.879 HAL  CY7 49 
CY7 HAK  HAK  H  0 1 N N N 10.126 -3.156 15.400 -11.687 -2.463 0.435  HAK  CY7 50 
CY7 HAM  HAM  H  0 1 N N N 11.850 -2.051 16.778 -11.348 -0.533 1.926  HAM  CY7 51 
CY7 HAV1 1HAV H  0 0 N N N 10.797 2.484  16.207 -7.052  0.942  0.632  HAV1 CY7 52 
CY7 HAV2 2HAV H  0 0 N N N 11.912 2.210  14.710 -6.640  -0.161 1.967  HAV2 CY7 53 
CY7 HAP  HAP  H  0 1 N N N 9.163  1.272  16.201 -5.201  1.294  1.525  HAP  CY7 54 
CY7 HAR  HAR  H  0 1 N N N 6.063  4.840  14.782 -1.689  -0.781 -1.260 HAR  CY7 55 
CY7 HAO  HAO  H  0 1 N N N 6.902  1.403  17.180 -2.918  2.203  1.569  HAO  CY7 56 
CY7 HAS  HAS  H  0 1 N N N 3.900  4.352  18.341 1.712   1.333  0.464  HAS  CY7 57 
CY7 HAQ  HAQ  H  0 1 N N N 2.769  3.138  12.752 -2.243  5.258  -1.535 HAQ  CY7 58 
CY7 HBA  HBA  H  0 1 N N N 1.033  4.326  13.792 -0.322  6.224  -0.556 HBA  CY7 59 
CY7 HAT  HAT  H  0 1 N N N -0.044 5.426  15.568 2.099   6.214  -0.289 HAT  CY7 60 
CY7 HAU1 1HAU H  0 0 N N N -0.734 6.986  16.176 4.047   6.640  -0.885 HAU1 CY7 61 
CY7 HAU2 2HAU H  0 0 N N N -1.608 5.528  16.744 3.696   6.934  0.836  HAU2 CY7 62 
CY7 HAA1 1HAA H  0 0 N N N -2.049 7.594  18.695 6.110   6.732  1.363  HAA1 CY7 63 
CY7 HAA2 2HAA H  0 0 N N N -2.323 8.325  17.077 6.462   6.438  -0.357 HAA2 CY7 64 
CY7 HAA3 3HAA H  0 0 N N N -3.243 6.863  17.570 5.823   8.016  0.165  HAA3 CY7 65 
CY7 HBB  HBB  H  0 1 N N N 2.848  6.090  19.922 4.832   2.690  1.366  HBB  CY7 66 
CY7 HAX1 1HAX H  0 0 N N N 2.071  6.513  21.865 6.411   0.781  0.250  HAX1 CY7 67 
CY7 HAX2 2HAX H  0 0 N N N 0.276  6.609  22.037 5.679   0.182  1.758  HAX2 CY7 68 
CY7 HBT  HBT  H  0 1 N N N 1.841  4.006  22.332 5.250   -1.070 -0.991 HBT  CY7 69 
CY7 HAY1 1HAY H  0 0 N N N 0.769  5.535  24.707 7.590   -1.324 -0.211 HAY1 CY7 70 
CY7 HAY2 2HAY H  0 0 N N N 2.154  4.405  24.603 7.002   -1.954 1.347  HAY2 CY7 71 
CY7 HAB1 1HAB H  0 0 N N N 4.541  6.396  24.584 7.422   -2.655 -2.187 HAB1 CY7 72 
CY7 HAB2 2HAB H  0 0 N N N 3.377  7.294  25.616 6.493   -4.173 -2.162 HAB2 CY7 73 
CY7 HAB3 3HAB H  0 0 N N N 3.397  5.498  25.637 5.651   -2.612 -2.012 HAB3 CY7 74 
CY7 HAC1 1HAC H  0 0 N N N 2.503  6.194  21.816 7.904   -4.128 1.168  HAC1 CY7 75 
CY7 HAC2 2HAC H  0 0 N N N 3.910  7.088  22.485 7.770   -5.032 -0.359 HAC2 CY7 76 
CY7 HAC3 3HAC H  0 0 N N N 3.829  5.299  22.633 8.773   -3.564 -0.279 HAC3 CY7 77 
CY7 HBC1 1HBC H  0 0 N N N 0.757  2.376  21.549 3.854   -3.405 -1.090 HBC1 CY7 78 
CY7 HBC2 2HBC H  0 0 N N N 0.187  1.705  23.146 5.038   -4.123 0.028  HBC2 CY7 79 
CY7 HA   HA   H  0 1 N N N -0.879 1.055  20.687 2.018   -4.020 0.459  HA   CY7 80 
CY7 HN1  1HN  H  0 1 N N N -2.456 3.195  21.951 2.539   -5.355 2.362  HN1  CY7 81 
CY7 HN2  2HN  H  0 1 N N N -1.851 3.184  20.434 4.168   -5.280 2.035  HN2  CY7 82 
CY7 HOT  HOT  H  0 1 N N N -2.160 -1.117 23.086 2.299   -6.709 -1.893 HOT  CY7 83 
# 
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 
CY7 CAN CAL  SING Y N 1  
CY7 CAN CBK  DOUB Y N 2  
CY7 CAN HAN  SING N N 3  
CY7 CAL CAK  DOUB Y N 4  
CY7 CAL HAL  SING N N 5  
CY7 CAK CAM  SING Y N 6  
CY7 CAK HAK  SING N N 7  
CY7 CAM NAZ  DOUB Y N 8  
CY7 CAM HAM  SING N N 9  
CY7 NAZ CBK  SING Y N 10 
CY7 CBK CAV  SING N N 11 
CY7 CAV OBE  SING N N 12 
CY7 CAV HAV1 SING N N 13 
CY7 CAV HAV2 SING N N 14 
CY7 OBE CBN  SING N N 15 
CY7 CBN CBJ  SING Y N 16 
CY7 CBN CAP  DOUB Y N 17 
CY7 CBJ CAR  DOUB Y N 18 
CY7 CBJ CLA  SING N N 19 
CY7 CAR CBI  SING Y N 20 
CY7 CAR HAR  SING N N 21 
CY7 CAP CAO  SING Y N 22 
CY7 CAP HAP  SING N N 23 
CY7 CAO CBI  DOUB Y N 24 
CY7 CAO HAO  SING N N 25 
CY7 CBI NBC  SING N N 26 
CY7 NBC CBP  DOUB N N 27 
CY7 CBP CBR  SING N N 28 
CY7 CBP CBL  SING N N 29 
CY7 CBR CAS  SING Y N 30 
CY7 CBR CBQ  DOUB Y N 31 
CY7 CAS CBM  DOUB Y N 32 
CY7 CAS HAS  SING N N 33 
CY7 CBL CAJ  SING N N 34 
CY7 CBL CAQ  DOUB N N 35 
CY7 CAJ NAD  TRIP N N 36 
CY7 CAQ NBA  SING N N 37 
CY7 CAQ HAQ  SING N N 38 
CY7 NBA CBQ  SING N N 39 
CY7 NBA HBA  SING N N 40 
CY7 CBQ CAT  SING Y N 41 
CY7 CAT CBO  DOUB Y N 42 
CY7 CAT HAT  SING N N 43 
CY7 CBO OBD  SING N N 44 
CY7 CBO CBM  SING Y N 45 
CY7 OBD CAU  SING N N 46 
CY7 CAU CAA  SING N N 47 
CY7 CAU HAU1 SING N N 48 
CY7 CAU HAU2 SING N N 49 
CY7 CAA HAA1 SING N N 50 
CY7 CAA HAA2 SING N N 51 
CY7 CAA HAA3 SING N N 52 
CY7 CBM NBB  SING N N 53 
CY7 NBB CBH  SING N N 54 
CY7 NBB HBB  SING N N 55 
CY7 CBH OAG  DOUB N N 56 
CY7 CBH CAX  SING N N 57 
CY7 CAX CBT  SING N N 58 
CY7 CAX HAX1 SING N N 59 
CY7 CAX HAX2 SING N N 60 
CY7 CBT CAY  SING N N 61 
CY7 CBT SG   SING N N 62 
CY7 CBT HBT  SING N N 63 
CY7 CAY NBU  SING N N 64 
CY7 CAY HAY1 SING N N 65 
CY7 CAY HAY2 SING N N 66 
CY7 NBU CAB  SING N N 67 
CY7 NBU CAC  SING N N 68 
CY7 CAB HAB1 SING N N 69 
CY7 CAB HAB2 SING N N 70 
CY7 CAB HAB3 SING N N 71 
CY7 CAC HAC1 SING N N 72 
CY7 CAC HAC2 SING N N 73 
CY7 CAC HAC3 SING N N 74 
CY7 SG  CB   SING N N 75 
CY7 CB  CA   SING N N 76 
CY7 CB  HBC1 SING N N 77 
CY7 CB  HBC2 SING N N 78 
CY7 CA  C    SING N N 79 
CY7 CA  N    SING N N 80 
CY7 CA  HA   SING N N 81 
CY7 C   O    DOUB N N 82 
CY7 C   OXT  SING N N 83 
CY7 N   HN1  SING N N 84 
CY7 N   HN2  SING N N 85 
CY7 OXT HOT  SING N N 86 
# 
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 
CY7 SMILES           ACDLabs              10.04 O=C(O)C(N)CSC(CN(C)C)CC(=O)Nc4c(OCC)cc3c(/C(=N/c2ccc(OCc1ncccc1)c(Cl)c2)C(C#N)=CN3)c4 
CY7 InChI            InChI                1.02b 
;InChI=1/C33H36ClN7O5S/c1-4-45-30-14-27-24(13-28(30)40-31(42)12-23(17-41(2)3)47-19-26(36)33(43)44)32(20(15-35)16-38-27)39-21-8-9-29(25(34)11-21)46-18-22-7-5-6-10-37-22/h5-11,13-14,16,23,26H,4,12,17-19,36H2,1-3H3,(H,38,39)(H,40,42)(H,43,44)/t23-,26-/m0/s1/f/h38,40,43H/b39-32+
;
CY7 InChIKey         InChI                1.02b ZAKOCHNSCGZRCB-PSAGIYDVDL 
CY7 SMILES_CANONICAL CACTVS               3.341 CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@H](N)C(O)=O 
CY7 SMILES           CACTVS               3.341 CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[CH](CN(C)C)SC[CH](N)C(O)=O 
CY7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1cc2c(cc1NC(=O)C[C@@H](CN(C)C)SC[C@@H](C(=O)O)N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#N 
CY7 SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1cc2c(cc1NC(=O)CC(CN(C)C)SCC(C(=O)O)N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#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 
CY7 "SYSTEMATIC NAME" ACDLabs              10.04 S-{(1S)-3-{[(4Z)-4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]imino}-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl]amino}-1-[(dimethylamino)methyl]-3-oxopropyl}-L-cysteine        
CY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[(2S)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]imino-3-cyano-7-ethoxy-1H-quinolin-6-yl]amino]-1-dimethylamino-4-oxo-butan-2-yl]sulfanyl-propanoic acid" 
# 
