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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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)/f/h31-32,35,37H 
CNO InChIKey         InChI                1.02b QRJRPWUABHMWAG-GTLGAMIVCI 
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 
# 
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" 
# 
