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 2011-06-04 _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 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" NQG InChI InChI 1.03 ;InChI=1S/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 ; NQG InChIKey InChI 1.03 QRCIRXHNWBRPBN-CMOCDZPBSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQG "Create component" 2006-11-09 RCSB NQG "Modify descriptor" 2011-06-04 RCSB #