data_R94
# 
_chem_comp.id                                    R94 
_chem_comp.name                                  N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C31 H35 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                        541.641 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R94 
_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        1XH6 
_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 
R94 O62  O62  O 0 1 N N N 1.059 37.085 17.178 3.383  3.593  -1.337 O62  R94 1  
R94 C61  C61  C 0 1 N N N 2.049 36.382 16.960 2.852  2.748  -0.642 C61  R94 2  
R94 C71  C71  C 0 1 Y N N 2.915 36.743 15.823 3.674  1.874  0.214  C71  R94 3  
R94 C72  C72  C 0 1 Y N N 3.252 35.876 14.771 3.740  2.102  1.596  C72  R94 4  
R94 C73  C73  C 0 1 Y N N 4.070 36.332 13.713 4.515  1.276  2.396  C73  R94 5  
R94 C74  C74  C 0 1 Y N N 4.557 37.637 13.722 5.226  0.235  1.833  C74  R94 6  
R94 C75  C75  C 0 1 Y N N 4.234 38.537 14.762 5.171  0.006  0.461  C75  R94 7  
R94 N91  N91  N 0 1 N N N 4.724 39.828 14.753 5.897  -1.051 -0.099 N91  R94 8  
R94 C92  C92  C 0 1 N N N 5.087 40.419 13.447 6.598  -1.714 1.005  C92  R94 9  
R94 C93  C93  C 0 1 N N N 6.120 41.540 13.626 7.423  -2.884 0.467  C93  R94 10 
R94 C94  C94  C 0 1 N N N 5.607 42.568 14.642 8.470  -2.351 -0.517 C94  R94 11 
R94 C95  C95  C 0 1 N N N 5.308 41.882 15.984 7.759  -1.550 -1.613 C95  R94 12 
R94 C96  C96  C 0 1 N N N 4.270 40.768 15.799 6.916  -0.450 -0.966 C96  R94 13 
R94 C76  C76  C 0 1 Y N N 3.422 38.068 15.809 4.402  0.822  -0.349 C76  R94 14 
R94 O92  O92  O 0 1 N N N 2.783 34.579 14.738 3.041  3.125  2.151  O92  R94 15 
R94 C54  C54  C 0 1 Y N N 2.329 35.392 17.996 1.380  2.597  -0.657 C54  R94 16 
R94 C55  C55  C 0 1 Y N N 3.640 34.900 18.188 0.593  3.496  -1.379 C55  R94 17 
R94 C56  C56  C 0 1 Y N N 3.891 34.004 19.225 -0.778 3.355  -1.393 C56  R94 18 
R94 C53  C53  C 0 1 Y N N 1.289 34.985 18.848 0.779  1.551  0.047  C53  R94 19 
R94 C52  C52  C 0 1 Y N N 1.543 34.091 19.878 -0.592 1.414  0.037  C52  R94 20 
R94 C51  C51  C 0 1 Y N N 2.842 33.594 20.071 -1.379 2.313  -0.685 C51  R94 21 
R94 C42  C42  C 0 1 N N N 3.118 32.676 21.168 -2.851 2.162  -0.700 C42  R94 22 
R94 O43  O43  O 0 1 N N N 2.384 32.591 22.162 -3.536 2.945  -1.328 O43  R94 23 
R94 N41  N41  N 0 1 N N N 4.302 31.950 21.125 -3.432 1.156  -0.017 N41  R94 24 
R94 C37  C37  C 0 1 N N R 4.826 31.272 22.351 -4.890 1.006  -0.031 C37  R94 25 
R94 C36  C36  C 0 1 N N N 5.317 32.385 23.302 -5.518 1.907  1.071  C36  R94 26 
R94 C35  C35  C 0 1 N N N 6.360 33.359 22.745 -6.959 1.994  0.875  C35  R94 27 
R94 C34  C34  C 0 1 N N N 7.754 32.745 22.784 -7.680 0.644  0.966  C34  R94 28 
R94 N33  N33  N 0 1 N N N 7.831 31.573 21.814 -7.658 0.066  -0.357 N33  R94 29 
R94 C32  C32  C 0 1 N N N 7.276 30.275 22.361 -6.548 -0.905 -0.431 C32  R94 30 
R94 C31  C31  C 0 1 N N R 5.795 30.113 21.984 -5.253 -0.429 0.247  C31  R94 31 
R94 N23  N23  N 0 1 N N N 5.339 28.837 22.582 -4.151 -1.283 -0.204 N23  R94 32 
R94 C21  C21  C 0 1 N N N 5.135 27.729 21.771 -3.907 -2.454 0.417  C21  R94 33 
R94 O22  O22  O 0 1 N N N 5.042 27.910 20.547 -4.602 -2.801 1.352  O22  R94 34 
R94 C14  C14  C 0 1 Y N N 4.952 26.393 22.336 -2.794 -3.317 -0.040 C14  R94 35 
R94 C13  C13  C 0 1 Y N N 4.725 25.316 21.460 -2.524 -4.535 0.591  C13  R94 36 
R94 C12  C12  C 0 1 Y N N 4.550 24.040 21.989 -1.475 -5.309 0.132  C12  R94 37 
R94 N11  N11  N 0 1 Y N N 4.534 23.819 23.309 -0.735 -4.912 -0.884 N11  R94 38 
R94 C16  C16  C 0 1 Y N N 4.744 24.833 24.150 -0.955 -3.771 -1.506 C16  R94 39 
R94 C15  C15  C 0 1 Y N N 4.940 26.138 23.705 -1.986 -2.939 -1.117 C15  R94 40 
R94 H73  H73  H 0 1 N N N 4.330 35.665 12.874 4.563  1.447  3.461  H73  R94 41 
R94 H74  H74  H 0 1 N N N 5.208 37.963 12.893 5.829  -0.405 2.461  H74  R94 42 
R94 H921 1H92 H 0 0 N N N 4.188 40.771 12.889 7.259  -0.999 1.496  H921 R94 43 
R94 H922 2H92 H 0 0 N N N 5.439 39.644 12.727 5.869  -2.086 1.726  H922 R94 44 
R94 H931 1H93 H 0 0 N N N 6.396 42.014 12.655 7.924  -3.388 1.293  H931 R94 45 
R94 H932 2H93 H 0 0 N N N 7.124 41.143 13.904 6.767  -3.587 -0.045 H932 R94 46 
R94 H941 1H94 H 0 0 N N N 4.726 43.131 14.256 9.171  -1.705 0.010  H941 R94 47 
R94 H942 2H94 H 0 0 N N N 6.311 43.425 14.760 9.007  -3.187 -0.966 H942 R94 48 
R94 H951 1H95 H 0 0 N N N 4.995 42.615 16.763 8.501  -1.100 -2.274 H951 R94 49 
R94 H952 2H95 H 0 0 N N N 6.237 41.506 16.473 7.113  -2.214 -2.188 H952 R94 50 
R94 H961 1H96 H 0 0 N N N 4.038 40.248 16.758 6.430  0.139  -1.743 H961 R94 51 
R94 H962 2H96 H 0 0 N N N 3.254 41.174 15.585 7.561  0.198  -0.371 H962 R94 52 
R94 H76  H76  H 0 1 N N N 3.178 38.754 16.637 4.361  0.643  -1.414 H76  R94 53 
R94 H92  H92  H 0 1 N N N 3.011 33.993 14.026 3.623  3.898  2.143  H92  R94 54 
R94 H55  H55  H 0 1 N N N 4.467 35.215 17.529 1.058  4.303  -1.926 H55  R94 55 
R94 H56  H56  H 0 1 N N N 4.915 33.621 19.375 -1.386 4.051  -1.951 H56  R94 56 
R94 H53  H53  H 0 1 N N N 0.265 35.370 18.707 1.387  0.856  0.605  H53  R94 57 
R94 H52  H52  H 0 1 N N N 0.718 33.777 20.539 -1.058 0.608  0.584  H52  R94 58 
R94 H41  H41  H 0 1 N N N 4.772 31.916 20.221 -2.886 0.531  0.485  H41  R94 59 
R94 H37  H37  H 0 1 N N N 4.053 30.711 22.926 -5.277 1.298  -1.007 H37  R94 60 
R94 H361 1H36 H 0 0 N N N 5.699 31.929 24.245 -5.310 1.479  2.051  H361 R94 61 
R94 H362 2H36 H 0 0 N N N 4.442 32.957 23.690 -5.083 2.905  1.014  H362 R94 62 
R94 H351 1H35 H 0 0 N N N 6.328 34.342 23.271 -7.373 2.661  1.631  H351 R94 63 
R94 H352 2H35 H 0 0 N N N 6.092 33.707 21.720 -7.151 2.425  -0.107 H352 R94 64 
R94 H341 1H34 H 0 0 N N N 8.054 32.454 23.818 -7.159 -0.009 1.666  H341 R94 65 
R94 H342 2H34 H 0 0 N N N 8.550 33.501 22.591 -8.710 0.794  1.290  H342 R94 66 
R94 H33  H33  H 0 1 N N N 8.789 31.442 21.488 -8.512 -0.462 -0.457 H33  R94 67 
R94 H321 1H32 H 0 0 N N N 7.433 30.190 23.462 -6.867 -1.834 0.040  H321 R94 68 
R94 H322 2H32 H 0 0 N N N 7.883 29.398 22.037 -6.333 -1.107 -1.480 H322 R94 69 
R94 H31  H31  H 0 1 N N N 5.754 30.126 20.870 -5.362 -0.550 1.325  H31  R94 70 
R94 H23  H23  H 0 1 N N N 5.161 28.718 23.579 -3.597 -1.005 -0.951 H23  R94 71 
R94 H13  H13  H 0 1 N N N 4.685 25.471 20.369 -3.126 -4.866 1.424  H13  R94 72 
R94 H12  H12  H 0 1 N N N 4.418 23.164 21.332 -1.258 -6.252 0.613  H12  R94 73 
R94 H16  H16  H 0 1 N N N 4.756 24.590 25.226 -0.323 -3.486 -2.334 H16  R94 74 
R94 H15  H15  H 0 1 N N N 5.084 26.959 24.427 -2.161 -2.005 -1.632 H15  R94 75 
# 
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 
R94 O62 C61  DOUB N N 1  
R94 C61 C71  SING N N 2  
R94 C61 C54  SING N N 3  
R94 C71 C72  DOUB Y N 4  
R94 C71 C76  SING Y N 5  
R94 C72 C73  SING Y N 6  
R94 C72 O92  SING N N 7  
R94 C73 C74  DOUB Y N 8  
R94 C73 H73  SING N N 9  
R94 C74 C75  SING Y N 10 
R94 C74 H74  SING N N 11 
R94 C75 N91  SING N N 12 
R94 C75 C76  DOUB Y N 13 
R94 N91 C92  SING N N 14 
R94 N91 C96  SING N N 15 
R94 C92 C93  SING N N 16 
R94 C92 H921 SING N N 17 
R94 C92 H922 SING N N 18 
R94 C93 C94  SING N N 19 
R94 C93 H931 SING N N 20 
R94 C93 H932 SING N N 21 
R94 C94 C95  SING N N 22 
R94 C94 H941 SING N N 23 
R94 C94 H942 SING N N 24 
R94 C95 C96  SING N N 25 
R94 C95 H951 SING N N 26 
R94 C95 H952 SING N N 27 
R94 C96 H961 SING N N 28 
R94 C96 H962 SING N N 29 
R94 C76 H76  SING N N 30 
R94 O92 H92  SING N N 31 
R94 C54 C55  DOUB Y N 32 
R94 C54 C53  SING Y N 33 
R94 C55 C56  SING Y N 34 
R94 C55 H55  SING N N 35 
R94 C56 C51  DOUB Y N 36 
R94 C56 H56  SING N N 37 
R94 C53 C52  DOUB Y N 38 
R94 C53 H53  SING N N 39 
R94 C52 C51  SING Y N 40 
R94 C52 H52  SING N N 41 
R94 C51 C42  SING N N 42 
R94 C42 O43  DOUB N N 43 
R94 C42 N41  SING N N 44 
R94 N41 C37  SING N N 45 
R94 N41 H41  SING N N 46 
R94 C37 C36  SING N N 47 
R94 C37 C31  SING N N 48 
R94 C37 H37  SING N N 49 
R94 C36 C35  SING N N 50 
R94 C36 H361 SING N N 51 
R94 C36 H362 SING N N 52 
R94 C35 C34  SING N N 53 
R94 C35 H351 SING N N 54 
R94 C35 H352 SING N N 55 
R94 C34 N33  SING N N 56 
R94 C34 H341 SING N N 57 
R94 C34 H342 SING N N 58 
R94 N33 C32  SING N N 59 
R94 N33 H33  SING N N 60 
R94 C32 C31  SING N N 61 
R94 C32 H321 SING N N 62 
R94 C32 H322 SING N N 63 
R94 C31 N23  SING N N 64 
R94 C31 H31  SING N N 65 
R94 N23 C21  SING N N 66 
R94 N23 H23  SING N N 67 
R94 C21 O22  DOUB N N 68 
R94 C21 C14  SING N N 69 
R94 C14 C13  DOUB Y N 70 
R94 C14 C15  SING Y N 71 
R94 C13 C12  SING Y N 72 
R94 C13 H13  SING N N 73 
R94 C12 N11  DOUB Y N 74 
R94 C12 H12  SING N N 75 
R94 N11 C16  SING Y N 76 
R94 C16 C15  DOUB Y N 77 
R94 C16 H16  SING N N 78 
R94 C15 H15  SING N N 79 
# 
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 
R94 SMILES           ACDLabs              10.04 O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)N4CCCCC4 
R94 InChI            InChI                1.02b 
InChI=1/C31H35N5O4/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40)/t26-,27-/m1/s1/f/h34-35H 
R94 InChIKey         InChI                1.02b VXVVBHZWCMDJPJ-DOVTVMHADG 
R94 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)N5CCCCC5 
R94 SMILES           CACTVS               3.341 Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4)N5CCCCC5 
R94 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5 
R94 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5 
# 
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 
R94 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(3R,4R)-4-[({4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}pyridine-4-carboxamide 
R94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-yl-phenyl)carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide    
# 
