data_NQI
# 
_chem_comp.id                                    NQI 
_chem_comp.name                                  N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H40 N8 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                        600.667 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NQI 
_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        2NQI 
_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 
NQI CAB  CAB  C 0 1 N N N 6.354  4.509  -22.767 2.003  -0.968 8.859  CAB  NQI 1  
NQI CAS  CAS  C 0 1 N N N 7.592  5.384  -22.991 2.240  -1.851 7.653  CAS  NQI 2  
NQI OBD  OBD  O 0 1 N N N 8.939  4.774  -22.713 2.447  -3.197 8.094  OBD  NQI 3  
NQI CBK  CBK  C 0 1 N N N 9.396  5.326  -21.539 2.675  -4.112 7.104  CBK  NQI 4  
NQI OAK  OAK  O 0 1 N N N 8.584  5.775  -20.731 2.714  -3.874 5.905  OAK  NQI 5  
NQI CBS  CBS  C 0 1 N N N 10.879 5.363  -21.158 2.863  -5.476 7.734  CBS  NQI 6  
NQI CBR  CBR  C 0 1 N N R 11.784 5.882  -22.285 3.080  -6.571 6.688  CBR  NQI 7  
NQI OAL  OAL  O 0 1 N N N 11.290 7.117  -22.824 1.946  -6.657 5.837  OAL  NQI 8  
NQI CBJ  CBJ  C 0 1 N N N 13.198 6.131  -21.757 4.310  -6.290 5.834  CBJ  NQI 9  
NQI OAJ  OAJ  O 0 1 N N N 13.409 6.924  -20.839 4.243  -6.102 4.621  OAJ  NQI 10 
NQI N    N    N 0 1 N N N 14.155 5.442  -22.375 5.480  -6.254 6.580  N    NQI 11 
NQI CA   CA   C 0 1 N N S 15.573 5.605  -22.009 6.769  -5.986 5.992  CA   NQI 12 
NQI CB   CB   C 0 1 N N N 16.297 4.280  -21.763 7.113  -4.493 6.024  CB   NQI 13 
NQI CAM  CAM  C 0 1 N N N 15.458 3.187  -21.683 7.173  -3.954 7.425  CAM  NQI 14 
NQI CAA  CAA  C 0 1 N N N 15.705 2.140  -22.539 6.378  -2.983 7.888  CAA  NQI 15 
NQI C    C    C 0 1 N N N 16.270 6.277  -23.176 7.804  -6.788 6.772  C    NQI 16 
NQI O    O    O 0 1 N N N 16.456 5.602  -24.185 7.528  -7.446 7.773  O    NQI 17 
NQI NAZ  NAZ  N 0 1 N N N 16.682 7.556  -23.086 9.048  -6.711 6.184  NAZ  NQI 18 
NQI CBP  CBP  C 0 1 N N S 16.539 8.547  -21.996 10.202 -7.436 6.718  CBP  NQI 19 
NQI CAW  CAW  C 0 1 N N N 17.870 8.668  -21.193 11.172 -7.790 5.581  CAW  NQI 20 
NQI CAT  CAT  C 0 1 N N N 18.952 9.570  -21.805 10.549 -8.774 4.580  CAT  NQI 21 
NQI CAU  CAU  C 0 1 N N N 19.372 10.655 -20.795 11.525 -9.191 3.482  CAU  NQI 22 
NQI NAY  NAY  N 0 1 N N N 19.995 11.812 -21.486 11.934 -8.049 2.701  NAY  NQI 23 
NQI CBF  CBF  C 0 1 N N N 21.324 11.889 -21.707 11.297 -7.529 1.593  CBF  NQI 24 
NQI NAE  NAE  N 0 1 N N N 22.153 10.914 -21.309 10.197 -8.063 1.131  NAE  NQI 25 
NQI NAD  NAD  N 0 1 N N N 21.838 12.947 -22.332 11.869 -6.431 1.003  NAD  NQI 26 
NQI CBI  CBI  C 0 1 N N N 15.994 9.864  -22.669 10.830 -6.507 7.753  CBI  NQI 27 
NQI OAI  OAI  O 0 1 N N N 15.368 9.764  -23.738 10.812 -5.283 7.641  OAI  NQI 28 
NQI NBB  NBB  N 0 1 N N N 16.226 11.048 -22.049 11.434 -7.201 8.791  NBB  NQI 29 
NQI CBQ  CBQ  C 0 1 N N S 15.781 12.404 -22.542 12.123 -6.545 9.878  CBQ  NQI 30 
NQI CBG  CBG  C 0 1 N N N 14.250 12.605 -22.383 13.583 -6.967 9.802  CBG  NQI 31 
NQI OAG  OAG  O 0 1 N N N 13.440 11.871 -22.955 13.954 -8.083 9.445  OAG  NQI 32 
NQI NAF  NAF  N 0 1 N N N 13.899 13.632 -21.600 14.451 -5.947 10.130 NAF  NQI 33 
NQI CAX  CAX  C 0 1 N N N 16.199 12.729 -24.013 11.531 -6.910 11.244 CAX  NQI 34 
NQI CBL  CBL  C 0 1 Y N N 16.564 14.217 -24.259 10.073 -6.540 11.366 CBL  NQI 35 
NQI CBN  CBN  C 0 1 Y N N 15.799 15.200 -24.909 9.581  -5.312 11.836 CBN  NQI 36 
NQI CAQ  CAQ  C 0 1 Y N N 14.528 15.210 -25.510 10.160 -4.117 12.308 CAQ  NQI 37 
NQI CAO  CAO  C 0 1 Y N N 14.032 16.392 -26.083 9.326  -3.065 12.704 CAO  NQI 38 
NQI CAN  CAN  C 0 1 Y N N 14.801 17.568 -26.060 7.940  -3.189 12.637 CAN  NQI 39 
NQI CAP  CAP  C 0 1 Y N N 16.067 17.563 -25.463 7.343  -4.364 12.172 CAP  NQI 40 
NQI CBM  CBM  C 0 1 Y N N 16.561 16.381 -24.887 8.189  -5.408 11.779 CBM  NQI 41 
NQI NBC  NBC  N 0 1 Y N N 17.709 16.095 -24.266 7.889  -6.659 11.289 NBC  NQI 42 
NQI CAR  CAR  C 0 1 Y N N 17.710 14.806 -23.891 9.040  -7.355 11.035 CAR  NQI 43 
NQI HAB1 1HAB H 0 0 N N N 6.242  4.299  -21.693 1.841  0.070  8.557  HAB1 NQI 44 
NQI HAB2 2HAB H 0 0 N N N 5.461  5.037  -23.132 1.130  -1.312 9.424  HAB2 NQI 45 
NQI HAB3 3HAB H 0 0 N N N 6.470  3.562  -23.315 2.859  -1.008 9.541  HAB3 NQI 46 
NQI HAS1 1HAS H 0 0 N N N 7.588  5.676  -24.052 3.126  -1.520 7.103  HAS1 NQI 47 
NQI HAS2 2HAS H 0 0 N N N 7.496  6.202  -22.262 1.374  -1.829 6.985  HAS2 NQI 48 
NQI HBS1 1HBS H 0 0 N N N 11.195 4.340  -20.907 3.729  -5.407 8.402  HBS1 NQI 49 
NQI HBS2 2HBS H 0 0 N N N 10.982 6.056  -20.310 1.971  -5.694 8.333  HBS2 NQI 50 
NQI HBR  HBR  H 0 1 N N N 11.794 5.114  -23.073 3.210  -7.552 7.159  HBR  NQI 51 
NQI HOAL HOAL H 0 0 N N N 11.181 7.748  -22.122 1.255  -6.103 6.233  HOAL NQI 52 
NQI HN   HN   H 0 1 N N N 13.907 4.801  -23.102 5.432  -6.384 7.587  HN   NQI 53 
NQI HA   HA   H 0 1 N N N 15.605 6.186  -21.076 6.729  -6.360 4.962  HA   NQI 54 
NQI HB1  1HB  H 0 1 N N N 16.993 4.113  -22.598 8.091  -4.324 5.558  HB1  NQI 55 
NQI HB2  2HB  H 0 1 N N N 16.803 4.367  -20.790 6.386  -3.930 5.423  HB2  NQI 56 
NQI HAM  HAM  H 0 1 N N N 14.641 3.156  -20.977 7.919  -4.379 8.091  HAM  NQI 57 
NQI HAA1 1HAA H 0 0 N N N 16.561 2.383  -23.151 6.456  -2.623 8.908  HAA1 NQI 58 
NQI HAA2 2HAA H 0 0 N N N 15.136 1.224  -22.591 5.631  -2.531 7.244  HAA2 NQI 59 
NQI HNAZ HNAZ H 0 0 N N N 17.167 7.894  -23.893 9.165  -6.140 5.363  HNAZ NQI 60 
NQI HBP  HBP  H 0 1 N N N 15.816 8.256  -21.220 9.852  -8.354 7.203  HBP  NQI 61 
NQI HAW1 1HAW H 0 0 N N N 17.619 9.082  -20.205 11.493 -6.881 5.056  HAW1 NQI 62 
NQI HAW2 2HAW H 0 0 N N N 18.301 7.656  -21.175 12.076 -8.247 6.004  HAW2 NQI 63 
NQI HAT1 1HAT H 0 0 N N N 19.829 8.959  -22.066 10.228 -9.674 5.119  HAT1 NQI 64 
NQI HAT2 2HAT H 0 0 N N N 18.549 10.054 -22.707 9.653  -8.334 4.127  HAT2 NQI 65 
NQI HAU1 1HAU H 0 0 N N N 18.481 11.001 -20.251 12.406 -9.680 3.911  HAU1 NQI 66 
NQI HAU2 2HAU H 0 0 N N N 20.107 10.223 -20.100 11.038 -9.914 2.819  HAU2 NQI 67 
NQI HNAY HNAY H 0 0 N N N 19.410 12.560 -21.798 12.786 -7.586 3.009  HNAY NQI 68 
NQI HNAE HNAE H 0 0 N N N 23.096 11.137 -21.555 9.893  -7.527 0.311  HNAE NQI 69 
NQI HAD1 1HAD H 0 0 N N N 21.115 13.594 -22.573 12.723 -6.010 1.353  HAD1 NQI 70 
NQI HAD2 2HAD H 0 0 N N N 22.809 13.076 -22.532 11.452 -6.000 0.185  HAD2 NQI 71 
NQI HNBB HNBB H 0 0 N N N 16.737 11.020 -21.190 11.390 -8.216 8.786  HNBB NQI 72 
NQI HBQ  HBQ  H 0 1 N N N 16.317 13.113 -21.894 12.052 -5.467 9.689  HBQ  NQI 73 
NQI HAF1 1HAF H 0 0 N N N 12.902 13.692 -21.556 15.450 -6.124 10.092 HAF1 NQI 74 
NQI HAF2 2HAF H 0 0 N N N 14.536 14.244 -21.131 14.128 -5.026 10.408 HAF2 NQI 75 
NQI HAX1 1HAX H 0 0 N N N 15.353 12.476 -24.669 12.104 -6.427 12.048 HAX1 NQI 76 
NQI HAX2 2HAX H 0 0 N N N 17.104 12.141 -24.224 11.629 -7.988 11.428 HAX2 NQI 77 
NQI HAQ  HAQ  H 0 1 N N N 13.933 14.309 -25.531 11.238 -4.005 12.366 HAQ  NQI 78 
NQI HAO  HAO  H 0 1 N N N 13.055 16.397 -26.543 9.767  -2.141 13.070 HAO  NQI 79 
NQI HAN  HAN  H 0 1 N N N 14.416 18.475 -26.502 7.311  -2.359 12.950 HAN  NQI 80 
NQI HAP  HAP  H 0 1 N N N 16.662 18.464 -25.445 6.264  -4.460 12.120 HAP  NQI 81 
NQI HNBC HNBC H 0 0 N N N 18.454 16.742 -24.105 6.954  -7.011 11.139 HNBC NQI 82 
NQI HAR  HAR  H 0 1 N N N 18.517 14.315 -23.368 8.997  -8.362 10.644 HAR  NQI 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 
NQI CAB CAS  SING N N 1  
NQI CAB HAB1 SING N N 2  
NQI CAB HAB2 SING N N 3  
NQI CAB HAB3 SING N N 4  
NQI CAS OBD  SING N N 5  
NQI CAS HAS1 SING N N 6  
NQI CAS HAS2 SING N N 7  
NQI OBD CBK  SING N N 8  
NQI CBK CBS  SING N N 9  
NQI CBK OAK  DOUB N N 10 
NQI CBS CBR  SING N N 11 
NQI CBS HBS1 SING N N 12 
NQI CBS HBS2 SING N N 13 
NQI CBR OAL  SING N N 14 
NQI CBR CBJ  SING N N 15 
NQI CBR HBR  SING N N 16 
NQI OAL HOAL SING N N 17 
NQI CBJ N    SING N N 18 
NQI CBJ OAJ  DOUB N N 19 
NQI N   CA   SING N N 20 
NQI N   HN   SING N N 21 
NQI CA  C    SING N N 22 
NQI CA  CB   SING N N 23 
NQI CA  HA   SING N N 24 
NQI CB  CAM  SING N N 25 
NQI CB  HB1  SING N N 26 
NQI CB  HB2  SING N N 27 
NQI CAM CAA  DOUB N N 28 
NQI CAM HAM  SING N N 29 
NQI CAA HAA1 SING N N 30 
NQI CAA HAA2 SING N N 31 
NQI C   O    DOUB N N 32 
NQI C   NAZ  SING N N 33 
NQI NAZ CBP  SING N N 34 
NQI NAZ HNAZ SING N N 35 
NQI CBP CBI  SING N N 36 
NQI CBP CAW  SING N N 37 
NQI CBP HBP  SING N N 38 
NQI CAW CAT  SING N N 39 
NQI CAW HAW1 SING N N 40 
NQI CAW HAW2 SING N N 41 
NQI CAT CAU  SING N N 42 
NQI CAT HAT1 SING N N 43 
NQI CAT HAT2 SING N N 44 
NQI CAU NAY  SING N N 45 
NQI CAU HAU1 SING N N 46 
NQI CAU HAU2 SING N N 47 
NQI NAY CBF  SING N N 48 
NQI NAY HNAY SING N N 49 
NQI CBF NAD  SING N N 50 
NQI CBF NAE  DOUB N E 51 
NQI NAE HNAE SING N N 52 
NQI NAD HAD1 SING N N 53 
NQI NAD HAD2 SING N N 54 
NQI CBI OAI  DOUB N N 55 
NQI CBI NBB  SING N N 56 
NQI NBB CBQ  SING N N 57 
NQI NBB HNBB SING N N 58 
NQI CBQ CAX  SING N N 59 
NQI CBQ CBG  SING N N 60 
NQI CBQ HBQ  SING N N 61 
NQI CBG OAG  DOUB N N 62 
NQI CBG NAF  SING N N 63 
NQI NAF HAF1 SING N N 64 
NQI NAF HAF2 SING N N 65 
NQI CAX CBL  SING N N 66 
NQI CAX HAX1 SING N N 67 
NQI CAX HAX2 SING N N 68 
NQI CBL CBN  SING Y N 69 
NQI CBL CAR  DOUB Y N 70 
NQI CBN CAQ  DOUB Y N 71 
NQI CBN CBM  SING Y N 72 
NQI CAQ CAO  SING Y N 73 
NQI CAQ HAQ  SING N N 74 
NQI CAO CAN  DOUB Y N 75 
NQI CAO HAO  SING N N 76 
NQI CAN CAP  SING Y N 77 
NQI CAN HAN  SING N N 78 
NQI CAP CBM  DOUB Y N 79 
NQI CAP HAP  SING N N 80 
NQI CBM NBC  SING Y N 81 
NQI NBC CAR  SING Y N 82 
NQI NBC HNBC SING N N 83 
NQI 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 
NQI 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)C\C=C 
NQI InChI            InChI                1.02b 
;InChI=1/C28H40N8O7/c1-3-8-19(35-27(42)22(37)14-23(38)43-4-2)25(40)34-20(11-7-12-32-28(30)31)26(41)36-21(24(29)39)13-16-15-33-18-10-6-5-9-17(16)18/h3,5-6,9-10,15,19-22,33,37H,1,4,7-8,11-14H2,2H3,(H2,29,39)(H,34,40)(H,35,42)(H,36,41)(H4,30,31,32)/t19-,20-,21-,22+/m0/s1/f/h30,32,34-36H,29,31H2/b30-28+
;
NQI InChIKey         InChI                1.02b ZPQHLTRUUXVSLS-CMIZMBPKDS 
NQI SMILES_CANONICAL CACTVS               3.341 CCOC(=O)C[C@@H](O)C(=O)N[C@@H](CC=C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 
NQI SMILES           CACTVS               3.341 CCOC(=O)C[CH](O)C(=O)N[CH](CC=C)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(N)=O 
NQI 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](CC=C)NC(=O)[C@@H](CC(=O)OCC)O 
NQI SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C(CC=C)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 
NQI "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-[(2S)-2-{[(2R)-4-ethoxy-2-hydroxy-4-oxobutanoyl]amino}pent-4-enoyl]-L-arginyl-L-tryptophanamide                                                                                        
NQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (3R)-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]-1-oxo-pent-4-en-2-yl]amino]-3-hydroxy-4-oxo-butanoate" 
# 
