data_CNO # _chem_comp.id CNO _chem_comp.name "2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 548.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CNO _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 1K0Y _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 CNO C1 C1 C 0 1 N N N 16.147 22.361 42.681 1.293 0.742 11.357 C1 CNO 1 CNO O2 O2 O 0 1 N N N 15.346 21.961 41.823 1.088 0.170 12.553 O2 CNO 2 CNO O3 O3 O 0 1 N N N 17.067 23.136 42.380 1.910 1.779 11.281 O3 CNO 3 CNO C4 C4 C 0 1 N N N 16.059 21.797 44.062 0.756 0.093 10.108 C4 CNO 4 CNO C5 C5 C 0 1 N N N 17.404 21.894 44.775 -0.766 -0.019 10.207 C5 CNO 5 CNO C6 C6 C 0 1 N N N 15.034 22.615 44.849 1.362 -1.303 9.958 C6 CNO 6 CNO O7 O7 O 0 1 N N N 15.614 20.427 43.975 1.102 0.887 8.971 O7 CNO 7 CNO C8 C8 C 0 1 Y N N 16.437 19.296 43.471 0.526 0.297 7.890 C8 CNO 8 CNO C9 C9 C 0 1 Y N N 16.249 18.024 44.000 -0.739 0.688 7.478 C9 CNO 9 CNO C10 C10 C 0 1 Y N N 17.004 16.944 43.536 -1.322 0.087 6.379 C10 CNO 10 CNO C11 C11 C 0 1 Y N N 17.376 19.475 42.482 1.205 -0.691 7.194 C11 CNO 11 CNO C12 C12 C 0 1 Y N N 18.131 18.391 42.018 0.616 -1.293 6.099 C12 CNO 12 CNO C13 C13 C 0 1 Y N N 17.941 17.132 42.545 -0.645 -0.902 5.691 C13 CNO 13 CNO C14 C14 C 0 1 N N N 18.725 16.012 42.054 -1.284 -1.556 4.493 C14 CNO 14 CNO C15 C15 C 0 1 N N N 17.905 14.896 41.396 -0.918 -0.790 3.248 C15 CNO 15 CNO O16 O16 O 0 1 N N N 16.727 15.094 41.196 -0.208 0.190 3.325 O16 CNO 16 CNO N17 N17 N 0 1 N N N 18.598 13.828 40.842 -1.379 -1.194 2.047 N17 CNO 17 CNO C18 C18 C 0 1 Y N N 18.006 12.742 40.217 -0.953 -0.550 0.881 C18 CNO 18 CNO C19 C19 C 0 1 Y N N 16.618 12.560 40.313 -1.821 -0.414 -0.193 C19 CNO 19 CNO C20 C20 C 0 1 Y N N 18.777 11.826 39.524 0.339 -0.050 0.795 C20 CNO 20 CNO C21 C21 C 0 1 Y N N 18.155 10.734 38.925 0.760 0.586 -0.356 C21 CNO 21 CNO C22 C22 C 0 1 Y N N 16.786 10.548 39.024 -0.102 0.728 -1.425 C22 CNO 22 CNO C23 C23 C 0 1 Y N N 16.013 11.464 39.717 -1.397 0.230 -1.346 C23 CNO 23 CNO N24 N24 N 0 1 N N N 14.640 11.310 39.828 -2.270 0.375 -2.429 N24 CNO 24 CNO C25 C25 C 0 1 N N N 13.933 10.246 39.307 -1.794 0.332 -3.689 C25 CNO 25 CNO O26 O26 O 0 1 N N N 14.464 9.171 39.072 -0.625 0.075 -3.887 O26 CNO 26 CNO C27 C27 C 0 1 N N N 12.394 10.252 39.515 -2.713 0.603 -4.852 C27 CNO 27 CNO C28 C28 C 0 1 Y N N 11.631 9.749 38.272 -1.940 0.494 -6.140 C28 CNO 28 CNO C29 C29 C 0 1 Y N N 12.363 9.491 37.138 -1.852 -0.722 -6.792 C29 CNO 29 CNO C30 C30 C 0 1 Y N N 11.805 9.065 36.045 -1.143 -0.825 -7.973 C30 CNO 30 CNO C31 C31 C 0 1 Y N N 10.233 9.545 38.247 -1.323 1.611 -6.672 C31 CNO 31 CNO C32 C32 C 0 1 Y N N 9.637 9.070 37.018 -0.609 1.513 -7.851 C32 CNO 32 CNO C33 C33 C 0 1 Y N N 10.452 8.833 35.915 -0.519 0.293 -8.506 C33 CNO 33 CNO O34 O34 O 0 1 N N N 9.887 8.333 34.563 0.177 0.195 -9.668 O34 CNO 34 CNO C35 C35 C 0 1 N N N 10.628 7.547 33.556 1.507 -0.194 -9.320 C35 CNO 35 CNO C36 C36 C 0 1 N N N 12.141 7.856 33.463 2.078 0.793 -8.301 C36 CNO 36 CNO C37 C37 C 0 1 N N N 10.035 7.864 32.215 1.484 -1.598 -8.711 C37 CNO 37 CNO C38 C38 C 0 1 N N N 10.439 6.092 33.823 2.370 -0.197 -10.556 C38 CNO 38 CNO O39 O39 O 0 1 N N N 9.296 5.636 33.836 1.894 0.104 -11.625 O39 CNO 39 CNO O40 O40 O 0 1 N N N 11.407 5.374 34.122 3.666 -0.534 -10.469 O40 CNO 40 CNO HO2 HO2 H 0 1 N N N 15.570 22.338 40.980 1.433 0.586 13.355 HO2 CNO 41 CNO HC51 1HC5 H 0 0 N N N 17.535 21.021 45.431 -1.198 0.975 10.312 HC51 CNO 42 CNO HC52 2HC5 H 0 0 N N N 17.434 22.814 45.378 -1.155 -0.490 9.304 HC52 CNO 43 CNO H53C 3CH5 H 0 0 N N N 18.213 21.917 44.030 -1.030 -0.624 11.074 H53C CNO 44 CNO HC61 1HC6 H 0 0 N N N 14.092 22.052 44.919 2.449 -1.228 9.950 HC61 CNO 45 CNO HC62 2HC6 H 0 0 N N N 14.854 23.570 44.334 1.046 -1.928 10.794 HC62 CNO 46 CNO HC63 3HC6 H 0 0 N N N 15.419 22.811 45.860 1.021 -1.748 9.023 HC63 CNO 47 CNO HC9 HC9 H 0 1 N N N 15.514 17.870 44.776 -1.268 1.460 8.016 HC9 CNO 48 CNO H10C CH10 H 0 0 N N N 16.852 15.960 43.955 -2.307 0.390 6.058 H10C CNO 49 CNO H11C CH11 H 0 0 N N N 17.532 20.457 42.061 2.191 -0.996 7.513 H11C CNO 50 CNO H12C CH12 H 0 0 N N N 18.867 18.543 41.242 1.142 -2.066 5.560 H12C CNO 51 CNO H141 1H14 H 0 0 N N N 19.217 15.565 42.931 -0.927 -2.582 4.406 H141 CNO 52 CNO H142 2H14 H 0 0 N N N 19.429 16.399 41.303 -2.367 -1.557 4.613 H142 CNO 53 CNO H17N NH17 H 0 0 N N N 19.596 13.844 40.898 -2.006 -1.932 1.993 H17N CNO 54 CNO H19C CH19 H 0 0 N N N 16.018 13.277 40.854 -2.827 -0.802 -0.128 H19C CNO 55 CNO H20C CH20 H 0 0 N N N 19.846 11.956 39.449 1.016 -0.159 1.629 H20C CNO 56 CNO H21C CH21 H 0 0 N N N 18.750 10.020 38.374 1.766 0.974 -0.420 H21C CNO 57 CNO H22C CH22 H 0 0 N N N 16.322 9.689 38.561 0.229 1.226 -2.324 H22C CNO 58 CNO H24N NH24 H 0 0 N N N 14.129 12.016 40.318 -3.219 0.505 -2.273 H24N CNO 59 CNO H271 1H27 H 0 0 N N N 12.083 11.290 39.704 -3.524 -0.125 -4.852 H271 CNO 60 CNO H272 2H27 H 0 0 N N N 12.154 9.593 40.363 -3.128 1.607 -4.761 H272 CNO 61 CNO H29C CH29 H 0 0 N N N 13.432 9.647 37.156 -2.337 -1.593 -6.376 H29C CNO 62 CNO H30C CH30 H 0 0 N N N 12.437 8.882 35.189 -1.074 -1.775 -8.481 H30C CNO 63 CNO H31C CH31 H 0 0 N N N 9.627 9.738 39.120 -1.394 2.561 -6.162 H31C CNO 64 CNO H32C CH32 H 0 0 N N N 8.572 8.901 36.957 -0.125 2.385 -8.264 H32C CNO 65 CNO H361 1H36 H 0 0 N N N 12.710 7.049 33.947 1.997 1.807 -8.694 H361 CNO 66 CNO H362 2H36 H 0 0 N N N 12.352 8.809 33.970 1.519 0.719 -7.369 H362 CNO 67 CNO H363 3H36 H 0 0 N N N 12.436 7.929 32.406 3.126 0.559 -8.116 H363 CNO 68 CNO H371 1H37 H 0 0 N N N 10.288 7.063 31.504 0.968 -2.279 -9.388 H371 CNO 69 CNO H372 2H37 H 0 0 N N N 10.441 8.819 31.851 2.506 -1.943 -8.557 H372 CNO 70 CNO H373 3H37 H 0 0 N N N 8.942 7.942 32.306 0.961 -1.570 -7.755 H373 CNO 71 CNO H40O OH40 H 0 0 N N N 11.100 4.501 34.336 4.219 -0.535 -11.262 H40O CNO 72 # 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 CNO C1 O2 SING N N 1 CNO C1 O3 DOUB N N 2 CNO C1 C4 SING N N 3 CNO O2 HO2 SING N N 4 CNO C4 C5 SING N N 5 CNO C4 C6 SING N N 6 CNO C4 O7 SING N N 7 CNO C5 HC51 SING N N 8 CNO C5 HC52 SING N N 9 CNO C5 H53C SING N N 10 CNO C6 HC61 SING N N 11 CNO C6 HC62 SING N N 12 CNO C6 HC63 SING N N 13 CNO O7 C8 SING N N 14 CNO C8 C9 DOUB Y N 15 CNO C8 C11 SING Y N 16 CNO C9 C10 SING Y N 17 CNO C9 HC9 SING N N 18 CNO C10 C13 DOUB Y N 19 CNO C10 H10C SING N N 20 CNO C11 C12 DOUB Y N 21 CNO C11 H11C SING N N 22 CNO C12 C13 SING Y N 23 CNO C12 H12C SING N N 24 CNO C13 C14 SING N N 25 CNO C14 C15 SING N N 26 CNO C14 H141 SING N N 27 CNO C14 H142 SING N N 28 CNO C15 O16 DOUB N N 29 CNO C15 N17 SING N N 30 CNO N17 C18 SING N N 31 CNO N17 H17N SING N N 32 CNO C18 C19 DOUB Y N 33 CNO C18 C20 SING Y N 34 CNO C19 C23 SING Y N 35 CNO C19 H19C SING N N 36 CNO C20 C21 DOUB Y N 37 CNO C20 H20C SING N N 38 CNO C21 C22 SING Y N 39 CNO C21 H21C SING N N 40 CNO C22 C23 DOUB Y N 41 CNO C22 H22C SING N N 42 CNO C23 N24 SING N N 43 CNO N24 C25 SING N N 44 CNO N24 H24N SING N N 45 CNO C25 O26 DOUB N N 46 CNO C25 C27 SING N N 47 CNO C27 C28 SING N N 48 CNO C27 H271 SING N N 49 CNO C27 H272 SING N N 50 CNO C28 C29 DOUB Y N 51 CNO C28 C31 SING Y N 52 CNO C29 C30 SING Y N 53 CNO C29 H29C SING N N 54 CNO C30 C33 DOUB Y N 55 CNO C30 H30C SING N N 56 CNO C31 C32 DOUB Y N 57 CNO C31 H31C SING N N 58 CNO C32 C33 SING Y N 59 CNO C32 H32C SING N N 60 CNO C33 O34 SING N N 61 CNO O34 C35 SING N N 62 CNO C35 C36 SING N N 63 CNO C35 C37 SING N N 64 CNO C35 C38 SING N N 65 CNO C36 H361 SING N N 66 CNO C36 H362 SING N N 67 CNO C36 H363 SING N N 68 CNO C37 H371 SING N N 69 CNO C37 H372 SING N N 70 CNO C37 H373 SING N N 71 CNO C38 O39 DOUB N N 72 CNO C38 O40 SING N N 73 CNO O40 H40O 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 CNO SMILES ACDLabs 10.04 "O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O)Cc3ccc(OC(C(=O)O)(C)C)cc3)(C)C" CNO SMILES_CANONICAL CACTVS 3.341 "CC(C)(Oc1ccc(CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC(C)(C)C(O)=O)cc3)c2)cc1)C(O)=O" CNO SMILES CACTVS 3.341 "CC(C)(Oc1ccc(CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC(C)(C)C(O)=O)cc3)c2)cc1)C(O)=O" CNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C(=O)O)Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O)Cc3ccc(cc3)OC(C)(C)C(=O)O" CNO SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C(=O)O)Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O)Cc3ccc(cc3)OC(C)(C)C(=O)O" CNO InChI InChI 1.03 "InChI=1S/C30H32N2O8/c1-29(2,27(35)36)39-23-12-8-19(9-13-23)16-25(33)31-21-6-5-7-22(18-21)32-26(34)17-20-10-14-24(15-11-20)40-30(3,4)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)" CNO InChIKey InChI 1.03 QRJRPWUABHMWAG-UHFFFAOYSA-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 CNO "SYSTEMATIC NAME" ACDLabs 10.04 ;2,2'-{benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)benzene-4,1-diyloxy]}bis(2-methylpropanoic acid) ; CNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[2-[[3-[2-[4-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyphenyl]ethanoylamino]phenyl]amino]-2-oxo-ethyl]phenoxy]-2-methyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNO "Create component" 2001-09-25 RCSB CNO "Modify descriptor" 2011-06-04 RCSB #