data_R96
# 
_chem_comp.id                                    R96 
_chem_comp.name                                  N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C33 H39 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-05 
_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                        569.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R96 
_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        1XH7 
_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 
R96 O22  O22  O 0 1 N N N 7.255  9.220  1.599  -4.729 3.004  -1.323 O22  R96 1  
R96 C21  C21  C 0 1 N N N 7.114  9.249  2.815  -4.075 2.588  -0.387 C21  R96 2  
R96 C14  C14  C 0 1 Y N N 5.816  9.415  3.471  -2.905 3.356  0.098  C14  R96 3  
R96 C13  C13  C 0 1 Y N N 4.664  9.622  2.713  -2.535 4.561  -0.506 C13  R96 4  
R96 C12  C12  C 0 1 Y N N 3.428  9.747  3.342  -1.437 5.244  -0.021 C12  R96 5  
R96 N11  N11  N 0 1 Y N N 3.340  9.713  4.670  -0.742 4.774  0.996  N11  R96 6  
R96 C16  C16  C 0 1 Y N N 4.413  9.514  5.443  -1.056 3.642  1.594  C16  R96 7  
R96 C15  C15  C 0 1 Y N N 5.665  9.359  4.864  -2.143 2.898  1.177  C15  R96 8  
R96 N23  N23  N 0 1 N N N 8.253  9.115  3.591  -4.415 1.428  0.209  N23  R96 9  
R96 C31  C31  C 0 1 N N R 9.562  8.777  2.998  -5.572 0.669  -0.272 C31  R96 10 
R96 C32  C32  C 0 1 N N N 9.856  7.343  3.436  -6.836 1.229  0.401  C32  R96 11 
R96 N33  N33  N 0 1 N N N 11.132 6.861  2.881  -8.015 0.347  0.296  N33  R96 12 
R96 C34  C34  C 0 1 N N N 12.237 7.040  3.821  -8.064 -0.203 -1.038 C34  R96 13 
R96 C35  C35  C 0 1 N N N 12.803 8.472  3.734  -7.449 -1.605 -0.965 C35  R96 14 
R96 C36  C36  C 0 1 N N N 11.799 9.499  4.298  -6.003 -1.625 -1.142 C36  R96 15 
R96 C37  C37  C 0 1 N N R 10.627 9.885  3.341  -5.322 -0.794 -0.016 C37  R96 16 
R96 N41  N41  N 0 1 N N N 11.113 10.501 2.076  -3.881 -1.054 -0.017 N41  R96 17 
R96 C42  C42  C 0 1 N N N 11.829 11.694 2.096  -3.386 -2.114 0.654  C42  R96 18 
R96 O43  O43  O 0 1 N N N 11.792 12.413 3.099  -4.137 -2.853 1.259  O43  R96 19 
R96 C51  C51  C 0 1 Y N N 12.645 12.050 0.957  -1.930 -2.376 0.653  C51  R96 20 
R96 C52  C52  C 0 1 Y N N 12.949 13.401 0.704  -1.418 -3.473 1.347  C52  R96 21 
R96 C53  C53  C 0 1 Y N N 13.765 13.743 -0.373 -0.062 -3.718 1.347  C53  R96 22 
R96 C56  C56  C 0 1 Y N N 13.145 11.040 0.140  -1.068 -1.527 -0.043 C56  R96 23 
R96 C55  C55  C 0 1 Y N N 13.949 11.380 -0.936 0.289  -1.767 -0.039 C55  R96 24 
R96 C54  C54  C 0 1 Y N N 14.249 12.718 -1.204 0.800  -2.868 0.651  C54  R96 25 
R96 C61  C61  C 0 1 N N N 15.122 13.033 -2.333 2.256  -3.131 0.651  C61  R96 26 
R96 O62  O62  O 0 1 N N N 15.839 14.052 -2.233 2.713  -4.026 1.334  O62  R96 27 
R96 C71  C71  C 0 1 Y N N 15.326 12.195 -3.521 3.153  -2.307 -0.179 C71  R96 28 
R96 C72  C72  C 0 1 Y N N 14.409 11.877 -4.553 3.215  -2.509 -1.566 C72  R96 29 
R96 O92  O92  O 0 1 N N N 13.108 12.259 -4.598 2.448  -3.465 -2.148 O92  R96 30 
R96 C73  C73  C 0 1 Y N N 14.805 11.092 -5.629 4.061  -1.729 -2.340 C73  R96 31 
R96 C74  C74  C 0 1 Y N N 16.104 10.587 -5.706 4.842  -0.756 -1.749 C74  R96 32 
R96 C76  C76  C 0 1 Y N N 16.627 11.682 -3.608 3.952  -1.323 0.413  C76  R96 33 
R96 C75  C75  C 0 1 Y N N 17.036 10.889 -4.698 4.787  -0.549 -0.374 C75  R96 34 
R96 N91  N91  N 0 1 N N N 18.384 10.386 -4.775 5.582  0.440  0.215  N91  R96 35 
R96 C92  C92  C 0 1 N N N 18.892 9.913  -6.097 6.554  -0.253 1.068  C92  R96 36 
R96 C93  C93  C 0 1 N N N 20.413 9.622  -6.218 7.469  0.768  1.745  C93  R96 37 
R96 C94  C94  C 0 1 N N N 21.294 10.333 -5.188 8.238  1.545  0.672  C94  R96 38 
R96 C95  C95  C 0 1 N N N 20.766 10.042 -3.780 7.236  2.175  -0.300 C95  R96 39 
R96 C97  C97  C 0 1 N N N 21.794 10.666 -2.803 6.383  3.206  0.442  C97  R96 40 
R96 C98  C98  C 0 1 N N N 20.698 8.548  -3.432 7.991  2.861  -1.440 C98  R96 41 
R96 C96  C96  C 0 1 N N N 19.343 10.634 -3.640 6.332  1.080  -0.872 C96  R96 42 
R96 H13  H13  H 0 1 N N N 4.731  9.687  1.614  -3.100 4.952  -1.339 H13  R96 43 
R96 H12  H12  H 0 1 N N N 2.492  9.877  2.772  -1.143 6.176  -0.481 H12  R96 44 
R96 H16  H16  H 0 1 N N N 4.268  9.478  6.536  -0.459 3.295  2.424  H16  R96 45 
R96 H15  H15  H 0 1 N N N 6.542  9.191  5.512  -2.394 1.971  1.672  H15  R96 46 
R96 H23  H23  H 0 1 N N N 8.129  9.264  4.592  -3.893 1.096  0.956  H23  R96 47 
R96 H31  H31  H 0 1 N N N 9.584  8.784  1.883  -5.658 0.818  -1.348 H31  R96 48 
R96 H321 1H32 H 0 0 N N N 9.015  6.658  3.180  -7.077 2.189  -0.056 H321 R96 49 
R96 H322 2H32 H 0 0 N N N 9.830  7.242  4.546  -6.620 1.396  1.456  H322 R96 50 
R96 H33  H33  H 0 1 N N N 11.335 7.299  1.983  -8.828 0.937  0.396  H33  R96 51 
R96 H341 1H34 H 0 0 N N N 13.032 6.272  3.674  -7.487 0.421  -1.719 H341 R96 52 
R96 H342 2H34 H 0 0 N N N 11.939 6.777  4.863  -9.098 -0.268 -1.376 H342 R96 53 
R96 H351 1H35 H 0 0 N N N 13.114 8.729  2.694  -7.902 -2.225 -1.738 H351 R96 54 
R96 H352 2H35 H 0 0 N N N 13.797 8.552  4.233  -7.685 -2.039 0.007  H352 R96 55 
R96 H361 1H36 H 0 0 N N N 12.338 10.416 4.632  -5.751 -1.196 -2.112 H361 R96 56 
R96 H362 2H36 H 0 0 N N N 11.394 9.142  5.274  -5.646 -2.654 -1.099 H362 R96 57 
R96 H37  H37  H 0 1 N N N 10.075 10.624 3.967  -5.744 -1.074 0.949  H37  R96 58 
R96 H41  H41  H 0 1 N N N 10.949 10.089 1.158  -3.282 -0.464 -0.500 H41  R96 59 
R96 H52  H52  H 0 1 N N N 12.546 14.196 1.353  -2.085 -4.131 1.885  H52  R96 60 
R96 H53  H53  H 0 1 N N N 14.021 14.799 -0.563 0.334  -4.567 1.884  H53  R96 61 
R96 H56  H56  H 0 1 N N N 12.907 9.982  0.343  -1.464 -0.678 -0.581 H56  R96 62 
R96 H55  H55  H 0 1 N N N 14.352 10.582 -1.582 0.956  -1.110 -0.577 H55  R96 63 
R96 H92  H92  H 0 1 N N N 12.493 12.046 -5.290 2.969  -4.280 -2.148 H92  R96 64 
R96 H73  H73  H 0 1 N N N 14.081 10.868 -6.430 4.109  -1.884 -3.408 H73  R96 65 
R96 H74  H74  H 0 1 N N N 16.393 9.952  -6.560 5.498  -0.152 -2.358 H74  R96 66 
R96 H76  H76  H 0 1 N N N 17.345 11.907 -2.801 3.910  -1.161 1.480  H76  R96 67 
R96 H921 1H92 H 0 0 N N N 18.591 10.638 -6.889 7.153  -0.929 0.459  H921 R96 68 
R96 H922 2H92 H 0 0 N N N 18.318 9.010  -6.411 6.024  -0.826 1.829  H922 R96 69 
R96 H931 1H93 H 0 0 N N N 20.767 9.851  -7.250 8.174  0.251  2.396  H931 R96 70 
R96 H932 2H93 H 0 0 N N N 20.598 8.523  -6.188 6.869  1.461  2.336  H932 R96 71 
R96 H941 1H94 H 0 0 N N N 21.380 11.426 -5.389 8.895  0.865  0.129  H941 R96 72 
R96 H942 2H94 H 0 0 N N N 22.371 10.067 -5.298 8.831  2.329  1.143  H942 R96 73 
R96 H971 1H97 H 0 0 N N N 21.988 11.748 -2.991 5.669  3.652  -0.250 H971 R96 74 
R96 H972 2H97 H 0 0 N N N 21.410 10.454 -1.778 5.845  2.716  1.254  H972 R96 75 
R96 H973 3H97 H 0 0 N N N 22.838 10.312 -2.969 7.028  3.984  0.850  H973 R96 76 
R96 H981 1H98 H 0 0 N N N 21.692 8.066  -3.584 8.636  3.639  -1.032 H981 R96 77 
R96 H982 2H98 H 0 0 N N N 20.314 8.336  -2.407 8.599  2.126  -1.968 H982 R96 78 
R96 H983 3H98 H 0 0 N N N 20.101 7.996  -4.195 7.277  3.307  -2.132 H983 R96 79 
R96 H961 1H96 H 0 0 N N N 18.887 10.284 -2.685 5.634  1.521  -1.584 H961 R96 80 
R96 H962 2H96 H 0 0 N N N 19.414 11.730 -3.446 6.943  0.334  -1.379 H962 R96 81 
# 
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 
R96 O22 C21  DOUB N N 1  
R96 C21 C14  SING N N 2  
R96 C21 N23  SING N N 3  
R96 C14 C13  DOUB Y N 4  
R96 C14 C15  SING Y N 5  
R96 C13 C12  SING Y N 6  
R96 C13 H13  SING N N 7  
R96 C12 N11  DOUB Y N 8  
R96 C12 H12  SING N N 9  
R96 N11 C16  SING Y N 10 
R96 C16 C15  DOUB Y N 11 
R96 C16 H16  SING N N 12 
R96 C15 H15  SING N N 13 
R96 N23 C31  SING N N 14 
R96 N23 H23  SING N N 15 
R96 C31 C32  SING N N 16 
R96 C31 C37  SING N N 17 
R96 C31 H31  SING N N 18 
R96 C32 N33  SING N N 19 
R96 C32 H321 SING N N 20 
R96 C32 H322 SING N N 21 
R96 N33 C34  SING N N 22 
R96 N33 H33  SING N N 23 
R96 C34 C35  SING N N 24 
R96 C34 H341 SING N N 25 
R96 C34 H342 SING N N 26 
R96 C35 C36  SING N N 27 
R96 C35 H351 SING N N 28 
R96 C35 H352 SING N N 29 
R96 C36 C37  SING N N 30 
R96 C36 H361 SING N N 31 
R96 C36 H362 SING N N 32 
R96 C37 N41  SING N N 33 
R96 C37 H37  SING N N 34 
R96 N41 C42  SING N N 35 
R96 N41 H41  SING N N 36 
R96 C42 O43  DOUB N N 37 
R96 C42 C51  SING N N 38 
R96 C51 C52  DOUB Y N 39 
R96 C51 C56  SING Y N 40 
R96 C52 C53  SING Y N 41 
R96 C52 H52  SING N N 42 
R96 C53 C54  DOUB Y N 43 
R96 C53 H53  SING N N 44 
R96 C56 C55  DOUB Y N 45 
R96 C56 H56  SING N N 46 
R96 C55 C54  SING Y N 47 
R96 C55 H55  SING N N 48 
R96 C54 C61  SING N N 49 
R96 C61 O62  DOUB N N 50 
R96 C61 C71  SING N N 51 
R96 C71 C72  DOUB Y N 52 
R96 C71 C76  SING Y N 53 
R96 C72 O92  SING N N 54 
R96 C72 C73  SING Y N 55 
R96 O92 H92  SING N N 56 
R96 C73 C74  DOUB Y N 57 
R96 C73 H73  SING N N 58 
R96 C74 C75  SING Y N 59 
R96 C74 H74  SING N N 60 
R96 C76 C75  DOUB Y N 61 
R96 C76 H76  SING N N 62 
R96 C75 N91  SING N N 63 
R96 N91 C92  SING N N 64 
R96 N91 C96  SING N N 65 
R96 C92 C93  SING N N 66 
R96 C92 H921 SING N N 67 
R96 C92 H922 SING N N 68 
R96 C93 C94  SING N N 69 
R96 C93 H931 SING N N 70 
R96 C93 H932 SING N N 71 
R96 C94 C95  SING N N 72 
R96 C94 H941 SING N N 73 
R96 C94 H942 SING N N 74 
R96 C95 C97  SING N N 75 
R96 C95 C98  SING N N 76 
R96 C95 C96  SING N N 77 
R96 C97 H971 SING N N 78 
R96 C97 H972 SING N N 79 
R96 C97 H973 SING N N 80 
R96 C98 H981 SING N N 81 
R96 C98 H982 SING N N 82 
R96 C98 H983 SING N N 83 
R96 C96 H961 SING N N 84 
R96 C96 H962 SING N N 85 
# 
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 
R96 SMILES           ACDLabs              10.04 O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)N4CCCC(C4)(C)C 
R96 InChI            InChI                1.02b 
InChI=1/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1/f/h36-37H 
R96 InChIKey         InChI                1.02b AHKNXDNYSCVWET-JBPRACAFDK 
R96 SMILES_CANONICAL CACTVS               3.341 CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5 
R96 SMILES           CACTVS               3.341 CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5 
R96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)O)C 
R96 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)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 
R96 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3R,4R)-4-{[(4-{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide 
R96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxy-phenyl]carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide    
# 
