data_NQG
# 
_chem_comp.id                                    NQG 
_chem_comp.name                                  5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]-L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H39 N9 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-09 
_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                        613.665 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NQG 
_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        2NQG 
_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 
NQG CAA  CAA  C 0 1 N N N 5.930  4.079  -22.562 -1.469 -10.492 6.009  CAA  NQG 1  
NQG CAS  CAS  C 0 1 N N N 7.266  4.828  -22.621 0.042  -10.487 5.913  CAS  NQG 2  
NQG OBE  OBE  O 0 1 N N N 8.546  4.102  -22.308 0.519  -9.156  6.135  OBE  NQG 3  
NQG CBL  CBL  C 0 1 N N N 9.283  4.806  -21.392 1.875  -9.000  6.078  CBL  NQG 4  
NQG OAK  OAK  O 0 1 N N N 8.671  5.458  -20.538 2.689  -9.887  5.858  OAK  NQG 5  
NQG CBT  CBT  C 0 1 N N N 10.843 4.756  -21.398 2.212  -7.547  6.340  CBT  NQG 6  
NQG CBS  CBS  C 0 1 N N S 11.442 6.198  -21.322 3.721  -7.294  6.339  CBS  NQG 7  
NQG OAL  OAL  O 0 1 N N N 11.079 6.990  -22.468 4.343  -8.075  7.348  OAL  NQG 8  
NQG CBK  CBK  C 0 1 N N N 12.969 6.188  -21.161 4.038  -5.826  6.593  CBK  NQG 9  
NQG OAJ  OAJ  O 0 1 N N N 13.476 6.090  -20.055 4.671  -5.448  7.577  OAJ  NQG 10 
NQG N    N    N 0 1 N N N 13.691 6.307  -22.272 3.552  -5.016  5.593  N    NQG 11 
NQG CA   CA   C 0 1 N N S 15.180 6.301  -22.286 3.750  -3.566  5.608  CA   NQG 12 
NQG CB   CB   C 0 1 N N N 15.677 5.194  -23.252 5.051  -3.202  4.878  CB   NQG 13 
NQG CAT  CAT  C 0 1 N N N 15.268 3.742  -22.870 5.036  -3.655  3.414  CAT  NQG 14 
NQG CAM  CAM  C 0 1 N N N 15.648 3.319  -21.508 6.258  -3.229  2.718  CAM  NQG 15 
NQG NAC  NAC  N 0 1 N N N 15.902 3.096  -20.413 7.222  -2.893  2.167  NAC  NQG 16 
NQG C    C    C 0 1 N N N 15.702 7.707  -22.710 2.518  -2.975  4.931  C    NQG 17 
NQG O    O    O 0 1 N N N 14.944 8.478  -23.302 1.624  -3.671  4.454  O    NQG 18 
NQG NBA  NBA  N 0 1 N N N 16.972 8.067  -22.421 2.530  -1.599  4.956  NBA  NQG 19 
NQG CBQ  CBQ  C 0 1 N N S 18.050 7.310  -21.712 1.430  -0.816  4.389  CBQ  NQG 20 
NQG CAX  CAX  C 0 1 N N N 18.789 6.329  -22.673 1.290  0.515   5.142  CAX  NQG 21 
NQG CAU  CAU  C 0 1 N N N 19.272 4.979  -22.092 0.878  0.306   6.606  CAU  NQG 22 
NQG CAV  CAV  C 0 1 N N N 19.847 4.022  -23.185 0.665  1.622   7.350  CAV  NQG 23 
NQG NAZ  NAZ  N 0 1 N N N 18.828 3.867  -24.245 0.236  1.379   8.706  NAZ  NQG 24 
NQG CBG  CBG  C 0 1 N N N 18.526 2.790  -25.006 -0.098 2.325   9.654  CBG  NQG 25 
NQG NAE  NAE  N 0 1 N N N 17.522 2.929  -25.874 -0.019 3.642   9.275  NAE  NQG 26 
NQG NAD  NAD  N 0 1 N N N 19.169 1.616  -24.933 -0.473 1.977   10.856 NAD  NQG 27 
NQG CBJ  CBJ  C 0 1 N N N 19.017 8.387  -21.123 1.778  -0.621  2.917  CBJ  NQG 28 
NQG OAI  OAI  O 0 1 N N N 20.246 8.308  -21.245 2.936  -0.517  2.518  OAI  NQG 29 
NQG NBB  NBB  N 0 1 N N N 18.406 9.394  -20.482 0.651  -0.546  2.111  NBB  NQG 30 
NQG CBR  CBR  C 0 1 N N S 19.112 10.532 -19.848 0.719  -0.333  0.684  CBR  NQG 31 
NQG CBH  CBH  C 0 1 N N N 20.093 10.061 -18.727 0.039  0.998   0.397  CBH  NQG 32 
NQG OAG  OAG  O 0 1 N N N 19.727 9.329  -17.803 -0.935 1.416   1.019  OAG  NQG 33 
NQG NAF  NAF  N 0 1 N N N 21.350 10.500 -18.842 0.663  1.712   -0.605 NAF  NQG 34 
NQG CAY  CAY  C 0 1 N N N 18.044 11.495 -19.296 0.041  -1.460  -0.104 CAY  NQG 35 
NQG CBM  CBM  C 0 1 Y N N 17.631 12.580 -20.308 0.909  -2.688  -0.230 CBM  NQG 36 
NQG CBO  CBO  C 0 1 Y N N 16.927 12.423 -21.510 1.820  -2.940  -1.268 CBO  NQG 37 
NQG CAQ  CAQ  C 0 1 Y N N 16.388 11.323 -22.191 2.227  -2.254  -2.430 CAQ  NQG 38 
NQG CAO  CAO  C 0 1 Y N N 15.730 11.517 -23.410 3.193  -2.832  -3.261 CAO  NQG 39 
NQG CAN  CAN  C 0 1 Y N N 15.605 12.799 -23.958 3.751  -4.071  -2.951 CAN  NQG 40 
NQG CAP  CAP  C 0 1 Y N N 16.140 13.898 -23.282 3.364  -4.769  -1.804 CAP  NQG 41 
NQG CBN  CBN  C 0 1 Y N N 16.801 13.708 -22.060 2.396  -4.179  -0.983 CBN  NQG 42 
NQG NBD  NBD  N 0 1 Y N N 17.395 14.562 -21.215 1.832  -4.628  0.190  NBD  NQG 43 
NQG CAR  CAR  C 0 1 Y N N 17.887 13.887 -20.167 0.921  -3.718  0.654  CAR  NQG 44 
NQG HAA1 1HAA H 0 0 N N N 5.656  3.900  -21.512 -1.868 -11.497 5.843  HAA1 NQG 45 
NQG HAA2 2HAA H 0 0 N N N 5.149  4.684  -23.047 -1.795 -10.140 6.993  HAA2 NQG 46 
NQG HAA3 3HAA H 0 0 N N N 6.026  3.116  -23.085 -1.904 -9.813  5.268  HAA3 NQG 47 
NQG HAS1 1HAS H 0 0 N N N 7.366  5.194  -23.654 0.365  -10.817 4.921  HAS1 NQG 48 
NQG HAS2 2HAS H 0 0 N N N 7.184  5.572  -21.815 0.476  -11.148 6.669  HAS2 NQG 49 
NQG HBT1 1HBT H 0 0 N N N 11.187 4.177  -20.528 1.722  -6.956  5.558  HBT1 NQG 50 
NQG HBT2 2HBT H 0 0 N N N 11.179 4.281  -22.332 1.782  -7.275  7.311  HBT2 NQG 51 
NQG HBS  HBS  H 0 1 N N N 11.006 6.658  -20.423 4.172  -7.578  5.381  HBS  NQG 52 
NQG HOAL HOAL H 0 0 N N N 10.999 7.901  -22.211 5.218  -8.327  7.009  HOAL NQG 53 
NQG HN   HN   H 0 1 N N N 13.209 6.406  -23.143 3.075  -5.403  4.795  HN   NQG 54 
NQG HA   HA   H 0 1 N N N 15.571 6.083  -21.281 3.805  -3.227  6.648  HA   NQG 55 
NQG HB1  1HB  H 0 1 N N N 16.776 5.236  -23.267 5.919  -3.642  5.389  HB1  NQG 56 
NQG HB2  2HB  H 0 1 N N N 15.204 5.400  -24.224 5.194  -2.113  4.909  HB2  NQG 57 
NQG HAT1 1HAT H 0 0 N N N 14.173 3.674  -22.946 4.949  -4.745  3.354  HAT1 NQG 58 
NQG HAT2 2HAT H 0 0 N N N 15.808 3.078  -23.561 4.162  -3.233  2.905  HAT2 NQG 59 
NQG HNBA HNBA H 0 0 N N N 17.232 8.982  -22.729 3.311  -1.121  5.371  HNBA NQG 60 
NQG HBQ  HBQ  H 0 1 N N N 17.634 6.677  -20.914 0.502  -1.392  4.480  HBQ  NQG 61 
NQG HAX1 1HAX H 0 0 N N N 19.683 6.856  -23.039 2.230  1.080   5.098  HAX1 NQG 62 
NQG HAX2 2HAX H 0 0 N N N 18.040 6.058  -23.432 0.527  1.132   4.649  HAX2 NQG 63 
NQG HAU1 1HAU H 0 0 N N N 18.417 4.482  -21.611 -0.059 -0.264  6.635  HAU1 NQG 64 
NQG HAU2 2HAU H 0 0 N N N 20.081 5.193  -21.378 1.634  -0.293  7.128  HAU2 NQG 65 
NQG HAV1 1HAV H 0 0 N N N 20.078 3.042  -22.741 1.583  2.219   7.354  HAV1 NQG 66 
NQG HAV2 2HAV H 0 0 N N N 20.773 4.440  -23.607 -0.106 2.208   6.839  HAV2 NQG 67 
NQG HNAZ HNAZ H 0 0 N N N 18.278 4.682  -24.427 0.179  0.402   8.983  HNAZ NQG 68 
NQG HAE1 1HAE H 0 0 N N N 17.382 2.079  -26.382 0.269  3.921   8.344  HAE1 NQG 69 
NQG HAE2 2HAE H 0 0 N N N 16.986 3.764  -25.999 -0.251 4.387   9.923  HAE2 NQG 70 
NQG HNAD HNAD H 0 0 N N N 19.892 1.659  -24.244 -0.460 0.953   10.918 HNAD NQG 71 
NQG HNBB HNBB H 0 0 N N N 17.408 9.376  -20.428 -0.262 -0.646  2.544  HNBB NQG 72 
NQG HBR  HBR  H 0 1 N N N 19.737 11.044 -20.595 1.783  -0.254  0.428  HBR  NQG 73 
NQG HAF1 1HAF H 0 0 N N N 21.862 10.127 -18.068 0.296  2.623   -0.858 HAF1 NQG 74 
NQG HAF2 2HAF H 0 0 N N N 21.710 11.090 -19.565 1.477  1.359   -1.098 HAF2 NQG 75 
NQG HAY1 1HAY H 0 0 N N N 18.455 11.992 -18.405 -0.245 -1.106  -1.104 HAY1 NQG 76 
NQG HAY2 2HAY H 0 0 N N N 17.148 10.899 -19.066 -0.901 -1.752  0.379  HAY2 NQG 77 
NQG HAQ  HAQ  H 0 1 N N N 16.480 10.330 -21.776 1.801  -1.288  -2.685 HAQ  NQG 78 
NQG HAO  HAO  H 0 1 N N N 15.314 10.669 -23.934 3.510  -2.308  -4.158 HAO  NQG 79 
NQG HAN  HAN  H 0 1 N N N 15.096 12.938 -24.901 4.501  -4.501  -3.610 HAN  NQG 80 
NQG HAP  HAP  H 0 1 N N N 16.045 14.890 -23.699 3.799  -5.734  -1.564 HAP  NQG 81 
NQG HNBD HNBD H 0 0 N N N 17.461 15.551 -21.346 2.058  -5.504  0.642  HNBD NQG 82 
NQG HAR  HAR  H 0 1 N N N 18.411 14.331 -19.334 0.376  -3.905  1.569  HAR  NQG 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 
NQG CAA CAS  SING N N 1  
NQG CAA HAA1 SING N N 2  
NQG CAA HAA2 SING N N 3  
NQG CAA HAA3 SING N N 4  
NQG CAS OBE  SING N N 5  
NQG CAS HAS1 SING N N 6  
NQG CAS HAS2 SING N N 7  
NQG OBE CBL  SING N N 8  
NQG CBL CBT  SING N N 9  
NQG CBL OAK  DOUB N N 10 
NQG CBT CBS  SING N N 11 
NQG CBT HBT1 SING N N 12 
NQG CBT HBT2 SING N N 13 
NQG CBS OAL  SING N N 14 
NQG CBS CBK  SING N N 15 
NQG CBS HBS  SING N N 16 
NQG OAL HOAL SING N N 17 
NQG CBK N    SING N N 18 
NQG CBK OAJ  DOUB N N 19 
NQG N   CA   SING N N 20 
NQG N   HN   SING N N 21 
NQG CA  CB   SING N N 22 
NQG CA  C    SING N N 23 
NQG CA  HA   SING N N 24 
NQG CB  CAT  SING N N 25 
NQG CB  HB1  SING N N 26 
NQG CB  HB2  SING N N 27 
NQG CAT CAM  SING N N 28 
NQG CAT HAT1 SING N N 29 
NQG CAT HAT2 SING N N 30 
NQG CAM NAC  TRIP N N 31 
NQG C   O    DOUB N N 32 
NQG C   NBA  SING N N 33 
NQG NBA CBQ  SING N N 34 
NQG NBA HNBA SING N N 35 
NQG CBQ CAX  SING N N 36 
NQG CBQ CBJ  SING N N 37 
NQG CBQ HBQ  SING N N 38 
NQG CAX CAU  SING N N 39 
NQG CAX HAX1 SING N N 40 
NQG CAX HAX2 SING N N 41 
NQG CAU CAV  SING N N 42 
NQG CAU HAU1 SING N N 43 
NQG CAU HAU2 SING N N 44 
NQG CAV NAZ  SING N N 45 
NQG CAV HAV1 SING N N 46 
NQG CAV HAV2 SING N N 47 
NQG NAZ CBG  SING N N 48 
NQG NAZ HNAZ SING N N 49 
NQG CBG NAE  SING N N 50 
NQG CBG NAD  DOUB N Z 51 
NQG NAE HAE1 SING N N 52 
NQG NAE HAE2 SING N N 53 
NQG NAD HNAD SING N N 54 
NQG CBJ OAI  DOUB N N 55 
NQG CBJ NBB  SING N N 56 
NQG NBB CBR  SING N N 57 
NQG NBB HNBB SING N N 58 
NQG CBR CAY  SING N N 59 
NQG CBR CBH  SING N N 60 
NQG CBR HBR  SING N N 61 
NQG CBH NAF  SING N N 62 
NQG CBH OAG  DOUB N N 63 
NQG NAF HAF1 SING N N 64 
NQG NAF HAF2 SING N N 65 
NQG CAY CBM  SING N N 66 
NQG CAY HAY1 SING N N 67 
NQG CAY HAY2 SING N N 68 
NQG CBM CBO  SING Y N 69 
NQG CBM CAR  DOUB Y N 70 
NQG CBO CAQ  DOUB Y N 71 
NQG CBO CBN  SING Y N 72 
NQG CAQ CAO  SING Y N 73 
NQG CAQ HAQ  SING N N 74 
NQG CAO CAN  DOUB Y N 75 
NQG CAO HAO  SING N N 76 
NQG CAN CAP  SING Y N 77 
NQG CAN HAN  SING N N 78 
NQG CAP CBN  DOUB Y N 79 
NQG CAP HAP  SING N N 80 
NQG CBN NBD  SING Y N 81 
NQG NBD CAR  SING Y N 82 
NQG NBD HNBD SING N N 83 
NQG CAR HAR  SING N N 84 
# 
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 
NQG SMILES           ACDLabs              10.04 O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CCC#N 
NQG InChI            InChI                1.02b 
;InChI=1/C28H39N9O7/c1-2-44-23(39)14-22(38)27(43)36-19(9-5-11-29)25(41)35-20(10-6-12-33-28(31)32)26(42)37-21(24(30)40)13-16-15-34-18-8-4-3-7-17(16)18/h3-4,7-8,15,19-22,34,38H,2,5-6,9-10,12-14H2,1H3,(H2,30,40)(H,35,41)(H,36,43)(H,37,42)(H4,31,32,33)/t19-,20-,21-,22-/m0/s1/f/h31,33,35-37H,30,32H2/b31-28-
;
NQG InChIKey         InChI                1.02b QRCIRXHNWBRPBN-JOXHCBOSDI 
NQG SMILES_CANONICAL CACTVS               3.341 CCOC(=O)C[C@H](O)C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 
NQG SMILES           CACTVS               3.341 CCOC(=O)C[CH](O)C(=O)N[CH](CCC#N)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(N)=O 
NQG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)[C@H](CCC#N)NC(=O)[C@H](CC(=O)OCC)O 
NQG SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C(CCC#N)NC(=O)C(CC(=O)OCC)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 
NQG "SYSTEMATIC NAME" ACDLabs              10.04 5-azanylidyne-N-[(2S)-4-ethoxy-2-hydroxy-4-oxobutanoyl]-L-norvalyl-L-arginyl-L-tryptophanamide                                                                                                  
NQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-4-cyano-1-oxo-butan-2-yl]amino]-3-hydroxy-4-oxo-butanoate" 
# 
