data_26B
# 
_chem_comp.id                                    26B 
_chem_comp.name                                  O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-L-threonine 
_chem_comp.type                                  "L-peptide COOH carboxy terminus" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C29 H35 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-10 
_chem_comp.pdbx_modified_date                    2009-01-23 
_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                        505.605 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     26B 
_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        3DDS 
_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 
26B N    N    N 0 1 N N N 56.341 -119.533 75.440 2.586  -0.240 -0.423 N    26B 1  
26B CA   CA   C 0 1 N N S 54.953 -119.864 75.167 3.238  -1.535 -0.638 CA   26B 2  
26B C    C    C 0 1 N N N 54.935 -121.062 74.257 3.062  -2.396 0.586  C    26B 3  
26B O    O    O 0 1 N N N 55.997 -121.519 73.760 2.454  -1.972 1.540  O    26B 4  
26B OXT  OXT  O 0 1 N Y N 53.812 -121.574 74.037 3.580  -3.634 0.616  OXT  26B 5  
26B C1   C1   C 0 1 N N N 54.203 -117.558 75.469 4.908  -0.343 -2.065 C1   26B 6  
26B C2   C2   C 0 1 N N R 54.232 -118.715 74.494 4.730  -1.317 -0.898 C2   26B 7  
26B O3   O3   O 0 1 N N N 54.954 -118.344 73.311 5.344  -0.775 0.273  O3   26B 8  
26B C4   C4   C 0 1 N N N 54.120 -117.978 72.206 6.694  -1.200 0.471  C4   26B 9  
26B C5   C5   C 0 1 N N N 53.355 -116.710 72.526 7.519  -0.875 -0.775 C5   26B 10 
26B C6   C6   C 0 1 N N N 55.024 -117.725 71.022 7.286  -0.471 1.679  C6   26B 11 
26B C7   C7   C 0 1 N N N 53.170 -119.104 71.854 6.722  -2.709 0.722  C7   26B 12 
26B C8   C8   C 0 1 N N N 56.815 -119.548 76.742 1.269  -0.099 -0.672 C8   26B 13 
26B O9   O9   O 0 1 N N N 56.184 -119.927 77.717 0.623  -1.045 -1.080 O9   26B 14 
26B C10  C10  C 0 1 Y N N 58.191 -119.039 76.898 0.612  1.203  -0.449 C10  26B 15 
26B C11  C11  C 0 1 Y N N 59.125 -119.312 75.923 1.367  2.299  -0.068 C11  26B 16 
26B C12  C12  C 0 1 Y N N 60.409 -118.836 76.060 0.737  3.534  0.142  C12  26B 17 
26B C13  C13  C 0 1 Y N N 61.343 -119.107 75.085 1.474  4.668  0.529  C13  26B 18 
26B C14  C14  C 0 1 Y N N 62.628 -118.631 75.214 0.834  5.853  0.724  C14  26B 19 
26B C15  C15  C 0 1 Y N N 62.972 -117.887 76.321 -0.544 5.962  0.548  C15  26B 20 
26B C16  C16  C 0 1 Y N N 62.037 -117.618 77.296 -1.291 4.887  0.174  C16  26B 21 
26B C17  C17  C 0 1 Y N N 60.752 -118.091 77.169 -0.667 3.645  -0.039 C17  26B 22 
26B C18  C18  C 0 1 Y N N 59.820 -117.819 78.145 -1.411 2.519  -0.425 C18  26B 23 
26B C19  C19  C 0 1 Y N N 58.530 -118.289 78.007 -0.784 1.324  -0.631 C19  26B 24 
26B N20  N20  N 0 1 N N N 57.557 -118.048 78.985 -1.529 0.211  -1.020 N20  26B 25 
26B C21  C21  C 0 1 N N N 57.367 -116.844 79.624 -2.741 -0.012 -0.475 C21  26B 26 
26B O22  O22  O 0 1 N N N 57.958 -115.799 79.391 -3.212 0.789  0.309  O22  26B 27 
26B N23  N23  N 0 1 N N N 56.395 -116.950 80.596 -3.431 -1.124 -0.799 N23  26B 28 
26B C24  C24  C 0 1 Y N N 55.191 -117.613 80.331 -4.716 -1.325 -0.283 C24  26B 29 
26B C25  C25  C 0 1 Y N N 54.282 -117.054 79.456 -5.795 -1.476 -1.143 C25  26B 30 
26B C26  C26  C 0 1 N N N 54.557 -115.749 78.789 -5.585 -1.423 -2.635 C26  26B 31 
26B C27  C27  C 0 1 Y N N 53.101 -117.713 79.195 -7.062 -1.674 -0.631 C27  26B 32 
26B C28  C28  C 0 1 Y N N 52.838 -118.918 79.805 -7.257 -1.723 0.737  C28  26B 33 
26B C29  C29  C 0 1 N N N 51.563 -119.630 79.526 -8.641 -1.940 1.293  C29  26B 34 
26B C30  C30  C 0 1 Y N N 53.748 -119.469 80.680 -6.184 -1.574 1.597  C30  26B 35 
26B C31  C31  C 0 1 Y N N 54.929 -118.818 80.945 -4.913 -1.380 1.090  C31  26B 36 
26B C32  C32  C 0 1 N N N 55.903 -119.432 81.890 -3.744 -1.223 2.027  C32  26B 37 
26B HN   HN   H 0 1 N N N 56.955 -119.294 74.688 3.102  0.514  -0.097 HN   26B 38 
26B HA   HA   H 0 1 N N N 54.438 -120.074 76.116 2.788  -2.030 -1.498 HA   26B 39 
26B HOXT HOXT H 0 0 N Y N 53.912 -122.323 73.461 3.441  -4.148 1.423  HOXT 26B 40 
26B H1   H1   H 0 1 N N N 54.196 -117.945 76.498 4.501  -0.786 -2.974 H1   26B 41 
26B H1A  H1A  H 0 1 N N N 55.094 -116.930 75.320 4.381  0.586  -1.846 H1A  26B 42 
26B H1B  H1B  H 0 1 N N N 53.298 -116.957 75.298 5.968  -0.134 -2.205 H1B  26B 43 
26B H2   H2   H 0 1 N N N 53.207 -118.997 74.212 5.198  -2.270 -1.146 H2   26B 44 
26B H5   H5   H 0 1 N N N 53.170 -116.656 73.609 7.506  0.201  -0.950 H5   26B 45 
26B H5A  H5A  H 0 1 N N N 53.945 -115.837 72.212 8.547  -1.206 -0.627 H5A  26B 46 
26B H5B  H5B  H 0 1 N N N 52.395 -116.716 71.990 7.093  -1.388 -1.637 H5B  26B 47 
26B H6   H6   H 0 1 N N N 54.420 -117.664 70.105 6.698  -0.702 2.567  H6   26B 48 
26B H6A  H6A  H 0 1 N N N 55.564 -116.778 71.169 8.315  -0.794 1.831  H6A  26B 49 
26B H6B  H6B  H 0 1 N N N 55.747 -118.549 70.930 7.265  0.604  1.500  H6B  26B 50 
26B H7   H7   H 0 1 N N N 52.940 -119.068 70.779 6.300  -3.228 -0.138 H7   26B 51 
26B H7A  H7A  H 0 1 N N N 53.640 -120.069 72.096 7.752  -3.033 0.874  H7A  26B 52 
26B H7B  H7B  H 0 1 N N N 52.241 -118.993 72.432 6.134  -2.940 1.610  H7B  26B 53 
26B H11  H11  H 0 1 N N N 58.851 -119.896 75.057 2.434  2.204  0.067  H11  26B 54 
26B H13  H13  H 0 1 N N N 61.068 -119.692 74.220 2.542  4.598  0.670  H13  26B 55 
26B H14  H14  H 0 1 N N N 63.363 -118.840 74.451 1.403  6.722  1.021  H14  26B 56 
26B H15  H15  H 0 1 N N N 63.980 -117.513 76.425 -1.027 6.914  0.710  H15  26B 57 
26B H16  H16  H 0 1 N N N 62.314 -117.035 78.162 -2.358 4.987  0.042  H16  26B 58 
26B H18  H18  H 0 1 N N N 60.097 -117.241 79.014 -2.479 2.599  -0.564 H18  26B 59 
26B HN20 HN20 H 0 0 N N N 56.956 -118.806 79.238 -1.174 -0.402 -1.683 HN20 26B 60 
26B HN23 HN23 H 0 0 N N N 56.552 -116.549 81.499 -3.036 -1.784 -1.390 HN23 26B 61 
26B H26  H26  H 0 1 N N N 54.625 -114.956 79.548 -5.461 -2.435 -3.020 H26  26B 62 
26B H26A H26A H 0 0 N N N 55.507 -115.812 78.239 -6.449 -0.956 -3.108 H26A 26B 63 
26B H26B H26B H 0 0 N N N 53.742 -115.517 78.088 -4.691 -0.838 -2.855 H26B 26B 64 
26B H27  H27  H 0 1 N N N 52.382 -117.284 78.512 -7.903 -1.792 -1.300 H27  26B 65 
26B H29  H29  H 0 1 N N N 51.026 -119.806 80.470 -8.821 -3.008 1.413  H29  26B 66 
26B H29A H29A H 0 0 N N N 50.939 -119.017 78.859 -8.724 -1.447 2.261  H29A 26B 67 
26B H29B H29B H 0 0 N N N 51.780 -120.594 79.043 -9.377 -1.522 0.607  H29B 26B 68 
26B H30  H30  H 0 1 N N N 53.533 -120.413 81.158 -6.339 -1.613 2.665  H30  26B 69 
26B H32  H32  H 0 1 N N N 56.865 -119.583 81.379 -3.688 -0.189 2.368  H32  26B 70 
26B H32A H32A H 0 0 N N N 56.047 -118.765 82.753 -3.875 -1.882 2.886  H32A 26B 71 
26B H32B H32B H 0 0 N N N 55.516 -120.401 82.237 -2.823 -1.484 1.506  H32B 26B 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 
26B CA  N    SING N N 1  
26B N   C8   SING N N 2  
26B N   HN   SING N N 3  
26B C   CA   SING N N 4  
26B C2  CA   SING N N 5  
26B CA  HA   SING N N 6  
26B O   C    DOUB N N 7  
26B OXT C    SING N N 8  
26B OXT HOXT SING N N 9  
26B C2  C1   SING N N 10 
26B C1  H1   SING N N 11 
26B C1  H1A  SING N N 12 
26B C1  H1B  SING N N 13 
26B O3  C2   SING N N 14 
26B C2  H2   SING N N 15 
26B C4  O3   SING N N 16 
26B C6  C4   SING N N 17 
26B C7  C4   SING N N 18 
26B C4  C5   SING N N 19 
26B C5  H5   SING N N 20 
26B C5  H5A  SING N N 21 
26B C5  H5B  SING N N 22 
26B C6  H6   SING N N 23 
26B C6  H6A  SING N N 24 
26B C6  H6B  SING N N 25 
26B C7  H7   SING N N 26 
26B C7  H7A  SING N N 27 
26B C7  H7B  SING N N 28 
26B C8  C10  SING N N 29 
26B C8  O9   DOUB N N 30 
26B C11 C10  DOUB Y N 31 
26B C10 C19  SING Y N 32 
26B C11 C12  SING Y N 33 
26B C11 H11  SING N N 34 
26B C13 C12  DOUB Y N 35 
26B C12 C17  SING Y N 36 
26B C13 C14  SING Y N 37 
26B C13 H13  SING N N 38 
26B C14 C15  DOUB Y N 39 
26B C14 H14  SING N N 40 
26B C15 C16  SING Y N 41 
26B C15 H15  SING N N 42 
26B C17 C16  DOUB N N 43 
26B C16 H16  SING Y N 44 
26B C17 C18  SING Y N 45 
26B C19 C18  DOUB N N 46 
26B C18 H18  SING Y N 47 
26B C19 N20  SING N N 48 
26B N20 C21  SING N N 49 
26B N20 HN20 SING N N 50 
26B O22 C21  DOUB N N 51 
26B C21 N23  SING N N 52 
26B C24 N23  SING N N 53 
26B N23 HN23 SING N N 54 
26B C25 C24  DOUB Y N 55 
26B C24 C31  SING Y N 56 
26B C26 C25  SING N N 57 
26B C27 C25  SING N N 58 
26B C26 H26  SING N N 59 
26B C26 H26A SING N N 60 
26B C26 H26B SING Y N 61 
26B C27 C28  DOUB Y N 62 
26B C27 H27  SING N N 63 
26B C29 C28  SING Y N 64 
26B C28 C30  SING N N 65 
26B C29 H29  SING N N 66 
26B C29 H29A SING N N 67 
26B C29 H29B SING N N 68 
26B C30 C31  DOUB Y N 69 
26B C30 H30  SING N N 70 
26B C31 C32  SING N N 71 
26B C32 H32  SING N N 72 
26B C32 H32A SING N N 73 
26B C32 H32B 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 
26B SMILES           ACDLabs              10.04 O=C(Nc1c(cc(cc1C)C)C)Nc3cc2ccccc2cc3C(=O)NC(C(=O)O)C(OC(C)(C)C)C 
26B InChI            InChI                1.02b 
InChI=1/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/m1/s1/f/h30-32,34H 
26B InChIKey         InChI                1.02b SIVVDUDKHBTSKI-QPVWLEBSDN 
26B SMILES_CANONICAL CACTVS               3.341 C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O 
26B SMILES           CACTVS               3.341 C[CH](OC(C)(C)C)[CH](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O 
26B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)O)C 
26B SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(C)OC(C)(C)C)C(=O)O)C 
# 
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 
26B "SYSTEMATIC NAME" ACDLabs              10.04 O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-L-threonine                               
26B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]butanoic acid" 
# 
