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