data_QIX # _chem_comp.id QIX _chem_comp.name "N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOBUTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-12 _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 542.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QIX _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 QIX C10 C10 C 0 1 N N N -48.509 86.725 57.944 -2.082 -0.015 0.157 C10 QIX 1 QIX C13 C13 C 0 1 N N N -50.927 86.928 57.226 -4.432 -0.357 -0.558 C13 QIX 2 QIX C20 C20 C 0 1 Y N N -48.685 83.503 58.923 -2.673 3.881 -0.536 C20 QIX 3 QIX C21 C21 C 0 1 Y N N -47.635 82.725 59.536 -1.718 4.850 -0.566 C21 QIX 4 QIX C22 C22 C 0 1 Y N N -47.491 82.897 60.964 -0.693 4.846 0.395 C22 QIX 5 QIX C24 C24 C 0 1 Y N N -46.217 82.200 62.992 1.287 5.796 1.343 C24 QIX 6 QIX C26 C26 C 0 1 Y N N -48.171 83.921 63.130 0.356 3.826 2.343 C26 QIX 7 QIX C28 C28 C 0 1 Y N N -49.482 84.610 61.094 -1.672 2.845 1.381 C28 QIX 8 QIX O54 O54 O 0 1 N N N -43.848 88.548 49.748 8.691 0.181 -1.637 O54 QIX 9 QIX C52 C52 C 0 1 N N N -43.528 87.616 50.440 8.771 -0.656 -0.762 C52 QIX 10 QIX N53 N53 N 0 1 N N N -42.298 86.831 50.108 9.979 -1.114 -0.378 N53 QIX 11 QIX C46 C46 C 0 1 N N N -44.541 87.089 51.506 7.521 -1.183 -0.106 C46 QIX 12 QIX N45 N45 N 0 1 N N N -45.005 88.149 52.444 6.349 -0.533 -0.696 N45 QIX 13 QIX C43 C43 C 0 1 N N N -44.246 88.755 53.581 5.113 -0.850 -0.263 C43 QIX 14 QIX O44 O44 O 0 1 N N N -43.229 88.281 53.988 4.971 -1.674 0.616 O44 QIX 15 QIX C32 C32 C 0 1 N N N -45.077 89.516 54.629 3.906 -0.181 -0.869 C32 QIX 16 QIX N31 N31 N 0 1 N N N -45.328 88.405 55.590 2.691 -0.694 -0.232 N31 QIX 17 QIX C29 C29 C 0 1 N N N -46.420 87.395 55.380 1.484 -0.236 -0.616 C29 QIX 18 QIX O30 O30 O 0 1 N N N -47.215 87.492 54.467 1.403 0.601 -1.490 O30 QIX 19 QIX C08 C08 C 0 1 N N S -46.575 86.253 56.419 0.234 -0.763 0.040 C08 QIX 20 QIX C07 C07 C 0 1 N N N -46.247 84.817 55.917 0.142 -2.275 -0.179 C07 QIX 21 QIX C06 C06 C 0 1 N N N -44.974 84.401 56.663 -1.058 -2.829 0.591 C06 QIX 22 QIX C05 C05 C 0 1 N N N -44.843 82.860 56.798 -1.150 -4.341 0.373 C05 QIX 23 QIX N04 N04 N 0 1 N N N -44.144 82.691 58.090 -2.299 -4.872 1.109 N04 QIX 24 QIX C02 C02 C 0 1 N N N -42.973 81.807 58.025 -2.584 -6.216 1.063 C02 QIX 25 QIX N03 N03 N 0 1 N N N -41.719 82.241 57.350 -3.662 -6.715 1.755 N03 QIX 26 QIX N01 N01 N 0 1 N N N -42.981 80.804 58.797 -1.831 -7.018 0.364 N01 QIX 27 QIX N09 N09 N 0 1 N N N -48.002 86.145 56.722 -0.939 -0.113 -0.550 N09 QIX 28 QIX O11 O11 O 0 1 N N N -47.794 87.454 58.550 -2.139 -0.462 1.283 O11 QIX 29 QIX C12 C12 C 0 1 N N R -49.988 86.518 58.397 -3.289 0.654 -0.450 C12 QIX 30 QIX C14 C14 C 0 1 N N N -51.780 88.147 57.533 -5.585 0.266 -1.303 C14 QIX 31 QIX N16 N16 N 0 1 N N N -53.170 87.917 57.845 -6.752 -0.399 -1.416 N16 QIX 32 QIX O17 O17 O 0 1 N N N -53.943 89.045 58.197 -7.834 0.186 -2.117 O17 QIX 33 QIX O15 O15 O 0 1 N N N -51.326 89.234 57.581 -5.462 1.365 -1.801 O15 QIX 34 QIX C18 C18 C 0 1 N N N -50.497 85.070 58.611 -3.723 1.823 0.436 C18 QIX 35 QIX C19 C19 C 0 1 Y N N -49.584 84.407 59.651 -2.650 2.881 0.435 C19 QIX 36 QIX C27 C27 C 0 1 Y N N -48.398 83.820 61.718 -0.669 3.829 1.382 C27 QIX 37 QIX C25 C25 C 0 1 Y N N -47.074 83.128 63.729 1.310 4.796 2.314 C25 QIX 38 QIX C23 C23 C 0 1 Y N N -46.424 82.085 61.576 0.310 5.831 0.396 C23 QIX 39 QIX H131 1H13 H 0 0 N N N -51.599 86.084 57.014 -4.087 -1.240 -1.095 H131 QIX 40 QIX H132 2H13 H 0 0 N N N -50.287 87.185 56.369 -4.759 -0.644 0.442 H132 QIX 41 QIX H20 H20 H 0 1 N N N -48.819 83.414 57.855 -3.462 3.888 -1.273 H20 QIX 42 QIX H21 H21 H 0 1 N N N -47.001 82.061 58.967 -1.749 5.619 -1.324 H21 QIX 43 QIX H24 H24 H 0 1 N N N -45.456 81.622 63.495 2.056 6.554 1.342 H24 QIX 44 QIX H26 H26 H 0 1 N N N -48.787 84.562 63.743 0.386 3.057 3.101 H26 QIX 45 QIX H28 H28 H 0 1 N N N -50.132 85.270 61.649 -1.668 2.064 2.127 H28 QIX 46 QIX H531 1H53 H 0 0 N N N -42.168 86.094 50.772 10.784 -0.774 -0.800 H531 QIX 47 QIX H532 2H53 H 0 0 N N N -41.693 87.016 49.334 10.044 -1.783 0.321 H532 QIX 48 QIX H461 1H46 H 0 0 N N N -45.418 86.686 50.979 7.456 -2.260 -0.262 H461 QIX 49 QIX H462 2H46 H 0 0 N N N -44.024 86.323 52.103 7.555 -0.972 0.962 H462 QIX 50 QIX HN45 HN45 H 0 0 N N N -45.931 88.495 52.296 6.462 0.126 -1.399 HN45 QIX 51 QIX H321 1H32 H 0 0 N N N -44.533 90.360 55.079 3.972 0.896 -0.714 H321 QIX 52 QIX H322 2H32 H 0 0 N N N -45.980 90.009 54.240 3.873 -0.392 -1.938 H322 QIX 53 QIX HN31 HN31 H 0 0 N N N -44.750 88.329 56.402 2.756 -1.363 0.467 HN31 QIX 54 QIX H08 H08 H 0 1 N N N -45.886 86.523 57.233 0.267 -0.552 1.108 H08 QIX 55 QIX H071 1H07 H 0 0 N N N -47.074 84.127 56.141 0.019 -2.481 -1.242 H071 QIX 56 QIX H072 2H07 H 0 0 N N N -46.105 84.791 54.827 1.055 -2.750 0.181 H072 QIX 57 QIX H061 1H06 H 0 0 N N N -44.104 84.778 56.105 -0.935 -2.623 1.654 H061 QIX 58 QIX H062 2H06 H 0 0 N N N -45.024 84.825 57.677 -1.971 -2.355 0.231 H062 QIX 59 QIX H051 1H05 H 0 0 N N N -45.827 82.369 56.803 -1.273 -4.548 -0.691 H051 QIX 60 QIX H052 2H05 H 0 0 N N N -44.304 82.401 55.956 -0.237 -4.816 0.732 H052 QIX 61 QIX HN04 HN04 H 0 0 N N N -44.442 83.139 58.933 -2.859 -4.275 1.630 HN04 QIX 62 QIX H031 1H03 H 0 0 N N N -41.066 81.487 57.428 -4.223 -6.118 2.275 H031 QIX 63 QIX H032 2H03 H 0 0 N N N -41.559 83.121 56.902 -3.863 -7.663 1.722 H032 QIX 64 QIX HN01 HN01 H 0 0 N N N -43.878 80.769 59.237 -1.070 -6.667 -0.124 HN01 QIX 65 QIX HN09 HN09 H 0 0 N N N -48.619 85.675 56.091 -0.893 0.248 -1.449 HN09 QIX 66 QIX H12 H12 H 0 1 N N N -50.004 87.080 59.342 -3.037 1.025 -1.444 H12 QIX 67 QIX HN16 HN16 H 0 0 N N N -53.568 87.000 57.813 -6.850 -1.278 -1.018 HN16 QIX 68 QIX HO17 HO17 H 0 0 N N N -54.117 89.032 59.131 -8.628 -0.365 -2.145 HO17 QIX 69 QIX H181 1H18 H 0 0 N N N -51.535 85.084 58.973 -4.651 2.246 0.051 H181 QIX 70 QIX H182 2H18 H 0 0 N N N -50.475 84.509 57.665 -3.882 1.468 1.454 H182 QIX 71 QIX H25 H25 H 0 1 N N N -46.893 83.243 64.788 2.097 4.791 3.053 H25 QIX 72 QIX H23 H23 H 0 1 N N N -45.816 81.423 60.977 0.305 6.612 -0.350 H23 QIX 73 # 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 QIX C10 N09 SING N N 1 QIX C10 C12 SING N N 2 QIX C10 O11 DOUB N N 3 QIX C13 C14 SING N N 4 QIX C13 C12 SING N N 5 QIX C13 H131 SING N N 6 QIX C13 H132 SING N N 7 QIX C20 C21 DOUB Y N 8 QIX C20 C19 SING Y N 9 QIX C20 H20 SING N N 10 QIX C21 C22 SING Y N 11 QIX C21 H21 SING N N 12 QIX C22 C23 DOUB Y N 13 QIX C22 C27 SING Y N 14 QIX C24 C23 SING Y N 15 QIX C24 C25 DOUB Y N 16 QIX C24 H24 SING N N 17 QIX C26 C27 DOUB Y N 18 QIX C26 C25 SING Y N 19 QIX C26 H26 SING N N 20 QIX C28 C19 DOUB Y N 21 QIX C28 C27 SING Y N 22 QIX C28 H28 SING N N 23 QIX O54 C52 DOUB N N 24 QIX C52 N53 SING N N 25 QIX C52 C46 SING N N 26 QIX N53 H531 SING N N 27 QIX N53 H532 SING N N 28 QIX C46 N45 SING N N 29 QIX C46 H461 SING N N 30 QIX C46 H462 SING N N 31 QIX N45 C43 SING N N 32 QIX N45 HN45 SING N N 33 QIX C43 O44 DOUB N N 34 QIX C43 C32 SING N N 35 QIX C32 N31 SING N N 36 QIX C32 H321 SING N N 37 QIX C32 H322 SING N N 38 QIX N31 C29 SING N N 39 QIX N31 HN31 SING N N 40 QIX C29 O30 DOUB N N 41 QIX C29 C08 SING N N 42 QIX C08 C07 SING N N 43 QIX C08 N09 SING N N 44 QIX C08 H08 SING N N 45 QIX C07 C06 SING N N 46 QIX C07 H071 SING N N 47 QIX C07 H072 SING N N 48 QIX C06 C05 SING N N 49 QIX C06 H061 SING N N 50 QIX C06 H062 SING N N 51 QIX C05 N04 SING N N 52 QIX C05 H051 SING N N 53 QIX C05 H052 SING N N 54 QIX N04 C02 SING N N 55 QIX N04 HN04 SING N N 56 QIX C02 N03 SING N N 57 QIX C02 N01 DOUB N N 58 QIX N03 H031 SING N N 59 QIX N03 H032 SING N N 60 QIX N01 HN01 SING N N 61 QIX N09 HN09 SING N N 62 QIX C12 C18 SING N N 63 QIX C12 H12 SING N N 64 QIX C14 O15 DOUB N N 65 QIX C14 N16 SING N N 66 QIX N16 O17 SING N N 67 QIX N16 HN16 SING N N 68 QIX O17 HO17 SING N N 69 QIX C18 C19 SING N N 70 QIX C18 H181 SING N N 71 QIX C18 H182 SING N N 72 QIX C25 H25 SING N N 73 QIX C23 H23 SING N N 74 # 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 QIX SMILES ACDLabs 10.04 "O=C(N)CNC(=O)CNC(=O)C(NC(=O)C(CC(=O)NO)Cc2ccc1c(cccc1)c2)CCCNC(=[N@H])N" QIX SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O" QIX SMILES CACTVS 3.341 "NC(=N)NCCC[CH](NC(=O)[CH](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O" QIX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)CC(=O)NO" QIX SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C(=O)NCC(=O)NCC(=O)N)NC(=O)C(Cc1ccc2ccccc2c1)CC(=O)NO" QIX InChI InChI 1.03 "InChI=1S/C25H34N8O6/c26-20(34)13-30-22(36)14-31-24(38)19(6-3-9-29-25(27)28)32-23(37)18(12-21(35)33-39)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,18-19,39H,3,6,9,11-14H2,(H2,26,34)(H,30,36)(H,31,38)(H,32,37)(H,33,35)(H4,27,28,29)/t18-,19+/m1/s1" QIX InChIKey InChI 1.03 NINUSDCYEXCHSI-MOPGFXCFSA-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 QIX "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]-L-arginylglycylglycinamide" QIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N-[(2S)-1-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QIX "Create component" 2007-07-12 RCSB QIX "Modify descriptor" 2011-06-04 RCSB #