data_TIT
# 
_chem_comp.id                                    TIT 
_chem_comp.name                                  N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H45 Br N6 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-18 
_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                        705.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TIT 
_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        1W6H 
_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 
TIT C22  C22  C  0 1 Y N N 14.264 6.875  19.902 -3.625 -3.221 1.428  C22  TIT 1  
TIT C23  C23  C  0 1 Y N N 13.789 8.229  19.948 -2.986 -4.444 1.515  C23  TIT 2  
TIT C24  C24  C  0 1 Y N N 14.028 9.118  18.851 -3.378 -5.488 0.699  C24  TIT 3  
TIT C25  C25  C  0 1 Y N N 14.743 8.662  17.697 -4.410 -5.310 -0.205 C25  TIT 4  
TIT C26  C26  C  0 1 Y N N 15.217 7.312  17.637 -5.048 -4.086 -0.292 C26  TIT 5  
TIT C27  C27  C  0 1 Y N N 14.973 6.428  18.738 -4.659 -3.043 0.528  C27  TIT 6  
TIT C21  C21  C  0 1 N N N 14.104 5.998  21.005 -3.197 -2.082 2.318  C21  TIT 7  
TIT C20  C20  C  0 1 N N N 12.574 5.438  22.814 -1.813 -0.267 2.554  C20  TIT 8  
TIT O07  O07  O  0 1 N N N 12.872 6.141  21.648 -2.175 -1.326 1.665  O07  TIT 9  
TIT BR   BR   BR 0 0 N N N 15.000 9.605  16.540 -4.947 -6.739 -1.321 BR   TIT 10 
TIT C08  C08  C  0 1 N N S 12.250 6.335  23.887 -0.716 0.585  1.913  C08  TIT 11 
TIT C07  C07  C  0 1 N N S 11.442 5.677  24.896 0.461  -0.310 1.519  C07  TIT 12 
TIT C06  C06  C  0 1 N N N 10.907 6.597  25.869 1.557  0.543  0.878  C06  TIT 13 
TIT C05  C05  C  0 1 N N N 9.705  7.201  25.440 2.765  -0.316 0.602  C05  TIT 14 
TIT O03  O03  O  0 1 N N N 9.756  8.430  24.862 2.749  -1.494 0.891  O03  TIT 15 
TIT O04  O04  O  0 1 N N N 12.207 4.763  25.574 0.017  -1.297 0.586  O04  TIT 16 
TIT N01  N01  N  0 1 N N N 3.774  10.071 28.123 9.879  1.934  -2.186 N01  TIT 17 
TIT N04  N04  N  0 1 N N N 13.397 6.851  24.411 -1.248 1.246  0.718  N04  TIT 18 
TIT N02  N02  N  0 1 N N N 6.046  9.078  25.722 7.474  -0.301 -0.501 N02  TIT 19 
TIT C02  C02  C  0 1 N N S 5.533  10.041 26.526 8.674  0.539  -0.537 C02  TIT 20 
TIT C29  C29  C  0 1 N N N 5.498  11.259 25.851 9.900  -0.307 -0.193 C29  TIT 21 
TIT C30  C30  C  0 1 N N N 6.432  12.136 26.417 9.793  -0.797 1.253  C30  TIT 22 
TIT C31  C31  C  0 1 N N N 7.277  12.629 25.423 10.954 -1.745 1.558  C31  TIT 23 
TIT C32  C32  C  0 1 N N N 5.776  13.205 27.054 9.848  0.401  2.203  C32  TIT 24 
TIT C01  C01  C  0 1 N N N 4.239  9.674  26.932 8.837  1.123  -1.917 C01  TIT 25 
TIT O01  O01  O  0 1 N N N 3.452  8.904  26.108 8.031  0.862  -2.785 O01  TIT 26 
TIT N03  N03  N  0 1 N N N 8.509  6.585  25.640 3.861  0.225  0.036  N03  TIT 27 
TIT C04  C04  C  0 1 N N S 7.315  7.134  25.276 5.035  -0.610 -0.232 C04  TIT 28 
TIT C28  C28  C  0 1 N N N 6.324  6.130  25.181 4.864  -1.313 -1.580 C28  TIT 29 
TIT C03  C03  C  0 1 N N N 6.875  8.126  26.171 6.269  0.255  -0.269 C03  TIT 30 
TIT O02  O02  O  0 1 N N N 7.251  8.104  27.486 6.177  1.450  -0.089 O02  TIT 31 
TIT N05  N05  N  0 1 N N N 15.715 9.110  23.735 -3.636 3.895  -0.016 N05  TIT 32 
TIT C10  C10  C  0 1 N N S 14.987 8.610  24.772 -2.475 3.084  -0.393 C10  TIT 33 
TIT C17  C17  C  0 1 N N N 14.730 9.636  25.778 -1.408 3.982  -1.022 C17  TIT 34 
TIT C18  C18  C  0 1 N N N 14.108 9.106  26.914 -0.888 4.967  0.026  C18  TIT 35 
TIT C19  C19  C  0 1 N N N 15.910 10.263 26.206 -0.252 3.120  -1.532 C19  TIT 36 
TIT C09  C09  C  0 1 N N N 13.775 8.131  24.214 -1.909 2.415  0.833  C09  TIT 37 
TIT O05  O05  O  0 1 N N N 13.002 8.967  23.472 -2.049 2.928  1.923  O05  TIT 38 
TIT C12  C12  C  0 1 Y N N 17.472 8.805  22.037 -5.764 4.991  -0.545 C12  TIT 39 
TIT C16  C16  C  0 1 Y N N 17.530 10.125 20.054 -6.895 6.181  1.076  C16  TIT 40 
TIT C15  C15  C  0 1 Y N N 18.523 9.280  19.495 -7.910 6.500  0.187  C15  TIT 41 
TIT C13  C13  C  0 1 Y N N 18.465 7.948  21.499 -6.746 5.272  -1.491 C13  TIT 42 
TIT C14  C14  C  0 1 Y N N 18.974 8.215  20.209 -7.839 6.040  -1.119 C14  TIT 43 
TIT C11  C11  C  0 1 N N N 16.887 8.586  23.298 -4.590 4.171  -0.927 C11  TIT 44 
TIT O06  O06  O  0 1 N N N 17.432 7.485  23.911 -4.488 3.747  -2.061 O06  TIT 45 
TIT N06  N06  N  0 1 Y N N 17.034 9.871  21.301 -5.872 5.446  0.697  N06  TIT 46 
TIT H23  H23  H  0 1 N N N 13.248 8.579  20.815 -2.181 -4.583 2.221  H23  TIT 47 
TIT H24  H24  H  0 1 N N N 13.668 10.135 18.894 -2.879 -6.444 0.768  H24  TIT 48 
TIT H26  H26  H  0 1 N N N 15.755 6.963  16.768 -5.853 -3.946 -0.998 H26  TIT 49 
TIT H27  H27  H  0 1 N N N 15.328 5.409  18.691 -5.158 -2.088 0.460  H27  TIT 50 
TIT H211 1H21 H  0 0 N N N 14.887 6.244  21.737 -2.811 -2.480 3.256  H211 TIT 51 
TIT H212 2H21 H  0 0 N N N 14.183 4.964  20.637 -4.052 -1.438 2.520  H212 TIT 52 
TIT H201 1H20 H  0 0 N N N 13.456 4.848  23.104 -1.445 -0.688 3.490  H201 TIT 53 
TIT H202 2H20 H  0 0 N N N 11.712 4.781  22.625 -2.686 0.354  2.753  H202 TIT 54 
TIT H08  H08  H  0 1 N N N 11.645 7.165  23.492 -0.378 1.338  2.625  H08  TIT 55 
TIT H07  H07  H  0 1 N N N 10.606 5.199  24.364 0.856  -0.802 2.408  H07  TIT 56 
TIT H061 1H06 H  0 0 N N N 11.649 7.395  26.019 1.833  1.351  1.556  H061 TIT 57 
TIT H062 2H06 H  0 0 N N N 10.706 6.043  26.798 1.190  0.964  -0.058 H062 TIT 58 
TIT HA   HA   H  0 1 N N N 12.384 4.018  25.012 -0.324 -0.821 -0.183 HA   TIT 59 
TIT H011 1H01 H  0 0 N N N 2.869  9.856  28.490 10.524 2.143  -1.492 H011 TIT 60 
TIT H012 2H01 H  0 0 N N N 4.471  10.615 28.589 9.984  2.310  -3.075 H012 TIT 61 
TIT H04  H04  H  0 1 N N N 13.982 6.257  24.964 -1.123 0.843  -0.155 H04  TIT 62 
TIT H02  H02  H  0 1 N N N 5.795  9.078  24.754 7.548  -1.258 -0.645 H02  TIT 63 
TIT HB   HB   H  0 1 N N N 6.172  10.151 27.414 8.574  1.346  0.189  HB   TIT 64 
TIT H291 1H29 H  0 0 N N N 4.491  11.694 25.934 10.801 0.295  -0.306 H291 TIT 65 
TIT H292 2H29 H  0 0 N N N 5.743  11.097 24.791 9.950  -1.165 -0.864 H292 TIT 66 
TIT H30  H30  H  0 1 N N N 7.025  11.588 27.164 8.848  -1.325 1.388  H30  TIT 67 
TIT H311 1H31 H  0 0 N N N 8.100  11.918 25.256 10.878 -2.094 2.588  H311 TIT 68 
TIT H312 2H31 H  0 0 N N N 7.689  13.599 25.740 10.915 -2.598 0.881  H312 TIT 69 
TIT H313 3H31 H  0 0 N N N 6.709  12.759 24.490 11.899 -1.217 1.423  H313 TIT 70 
TIT H321 1H32 H  0 0 N N N 4.810  13.389 26.560 10.792 0.928  2.067  H321 TIT 71 
TIT H322 2H32 H  0 0 N N N 6.400  14.109 26.989 9.020  1.076  1.985  H322 TIT 72 
TIT H323 3H32 H  0 0 N N N 5.605  12.953 28.111 9.771  0.051  3.232  H323 TIT 73 
TIT H03  H03  H  0 1 N N N 8.505  5.685  26.076 3.873  1.167  -0.195 H03  TIT 74 
TIT HC   HC   H  0 1 N N N 7.477  7.611  24.298 5.137  -1.356 0.556  HC   TIT 75 
TIT H281 1H28 H  0 0 N N N 5.426  6.448  25.732 4.762  -0.567 -2.368 H281 TIT 76 
TIT H282 2H28 H  0 0 N N N 6.708  5.194  25.613 5.737  -1.934 -1.780 H282 TIT 77 
TIT H283 3H28 H  0 0 N N N 6.067  5.967  24.124 3.972  -1.938 -1.554 H283 TIT 78 
TIT H05  H05  H  0 1 N N N 15.361 9.918  23.264 -3.717 4.233  0.890  H05  TIT 79 
TIT H10  H10  H  0 1 N N N 15.533 7.804  25.284 -2.781 2.324  -1.113 H10  TIT 80 
TIT H17  H17  H  0 1 N N N 14.071 10.366 25.286 -1.844 4.535  -1.855 H17  TIT 81 
TIT H181 1H18 H  0 0 N N N 13.654 8.136  26.664 -0.452 4.414  0.859  H181 TIT 82 
TIT H182 2H18 H  0 0 N N N 13.327 9.798  27.261 -0.128 5.607  -0.422 H182 TIT 83 
TIT H183 3H18 H  0 0 N N N 14.854 8.967  27.710 -1.712 5.581  0.389  H183 TIT 84 
TIT H191 1H19 H  0 0 N N N 16.419 9.623  26.942 -0.638 2.351  -2.201 H191 TIT 85 
TIT H192 2H19 H  0 0 N N N 15.664 11.230 26.668 0.459  3.747  -2.071 H192 TIT 86 
TIT H193 3H19 H  0 0 N N N 16.572 10.427 25.343 0.249  2.648  -0.687 H193 TIT 87 
TIT H16  H16  H  0 1 N N N 17.165 10.972 19.492 -6.947 6.537  2.094  H16  TIT 88 
TIT H15  H15  H  0 1 N N N 18.917 9.481  18.510 -8.747 7.101  0.509  H15  TIT 89 
TIT H13  H13  H  0 1 N N N 18.827 7.104  22.067 -6.659 4.898  -2.500 H13  TIT 90 
TIT H14  H14  H  0 1 N N N 19.728 7.568  19.786 -8.616 6.276  -1.830 H14  TIT 91 
# 
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 
TIT C22 C23  DOUB Y N 1  
TIT C22 C27  SING Y N 2  
TIT C22 C21  SING N N 3  
TIT C23 C24  SING Y N 4  
TIT C23 H23  SING N N 5  
TIT C24 C25  DOUB Y N 6  
TIT C24 H24  SING N N 7  
TIT C25 C26  SING Y N 8  
TIT C25 BR   SING N N 9  
TIT C26 C27  DOUB Y N 10 
TIT C26 H26  SING N N 11 
TIT C27 H27  SING N N 12 
TIT C21 O07  SING N N 13 
TIT C21 H211 SING N N 14 
TIT C21 H212 SING N N 15 
TIT C20 O07  SING N N 16 
TIT C20 C08  SING N N 17 
TIT C20 H201 SING N N 18 
TIT C20 H202 SING N N 19 
TIT C08 C07  SING N N 20 
TIT C08 N04  SING N N 21 
TIT C08 H08  SING N N 22 
TIT C07 C06  SING N N 23 
TIT C07 O04  SING N N 24 
TIT C07 H07  SING N N 25 
TIT C06 C05  SING N N 26 
TIT C06 H061 SING N N 27 
TIT C06 H062 SING N N 28 
TIT C05 O03  DOUB N N 29 
TIT C05 N03  SING N N 30 
TIT O04 HA   SING N N 31 
TIT N01 C01  SING N N 32 
TIT N01 H011 SING N N 33 
TIT N01 H012 SING N N 34 
TIT N04 C09  SING N N 35 
TIT N04 H04  SING N N 36 
TIT N02 C02  SING N N 37 
TIT N02 C03  SING N N 38 
TIT N02 H02  SING N N 39 
TIT C02 C29  SING N N 40 
TIT C02 C01  SING N N 41 
TIT C02 HB   SING N N 42 
TIT C29 C30  SING N N 43 
TIT C29 H291 SING N N 44 
TIT C29 H292 SING N N 45 
TIT C30 C31  SING N N 46 
TIT C30 C32  SING N N 47 
TIT C30 H30  SING N N 48 
TIT C31 H311 SING N N 49 
TIT C31 H312 SING N N 50 
TIT C31 H313 SING N N 51 
TIT C32 H321 SING N N 52 
TIT C32 H322 SING N N 53 
TIT C32 H323 SING N N 54 
TIT C01 O01  DOUB N N 55 
TIT N03 C04  SING N N 56 
TIT N03 H03  SING N N 57 
TIT C04 C28  SING N N 58 
TIT C04 C03  SING N N 59 
TIT C04 HC   SING N N 60 
TIT C28 H281 SING N N 61 
TIT C28 H282 SING N N 62 
TIT C28 H283 SING N N 63 
TIT C03 O02  DOUB N N 64 
TIT N05 C10  SING N N 65 
TIT N05 C11  SING N N 66 
TIT N05 H05  SING N N 67 
TIT C10 C17  SING N N 68 
TIT C10 C09  SING N N 69 
TIT C10 H10  SING N N 70 
TIT C17 C18  SING N N 71 
TIT C17 C19  SING N N 72 
TIT C17 H17  SING N N 73 
TIT C18 H181 SING N N 74 
TIT C18 H182 SING N N 75 
TIT C18 H183 SING N N 76 
TIT C19 H191 SING N N 77 
TIT C19 H192 SING N N 78 
TIT C19 H193 SING N N 79 
TIT C09 O05  DOUB N N 80 
TIT C12 C13  DOUB Y N 81 
TIT C12 C11  SING N N 82 
TIT C12 N06  SING Y N 83 
TIT C16 C15  SING Y N 84 
TIT C16 N06  DOUB Y N 85 
TIT C16 H16  SING N N 86 
TIT C15 C14  DOUB Y N 87 
TIT C15 H15  SING N N 88 
TIT C13 C14  SING Y N 89 
TIT C13 H13  SING N N 90 
TIT C14 H14  SING N N 91 
TIT C11 O06  DOUB N N 92 
# 
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 
TIT SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(O)CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)COCc1ccc(Br)cc1)C(C)C)c2ncccc2 
TIT InChI            InChI                1.02b 
;InChI=1/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1/f/h36-39H,34H2
;
TIT InChIKey         InChI                1.02b QXHNYZQKWOKULQ-VQVCDBNODI 
TIT SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O 
TIT SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](COCc1ccc(Br)cc1)NC(=O)[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O 
TIT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)C[C@@H]([C@H](COCc1ccc(cc1)Br)NC(=O)[C@H](C(C)C)NC(=O)c2ccccn2)O 
TIT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)N)NC(=O)C(C)NC(=O)CC(C(COCc1ccc(cc1)Br)NC(=O)C(C(C)C)NC(=O)c2ccccn2)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 
TIT "SYSTEMATIC NAME" ACDLabs              10.04 
"N-[(1S)-1-{[(1S,2S)-1-{[(4-bromobenzyl)oxy]methyl}-4-{[(1S)-2-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-1-methyl-2-oxoethyl]amino}-2-hydroxy-4-oxobutyl]carbamoyl}-2-methylpropyl]pyridine-2-carboxamide (non-preferred name)" 
TIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]pyridine-2-carboxamide       
# 
