data_R55
# 
_chem_comp.id                                    R55 
_chem_comp.name                                  N-[4-({4-[5-(4,4-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                     R55 
_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        1XH8 
_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 
R55 O22  O22  O 0 1 N N N 9.591  23.328 30.402 4.912  2.943  1.379  O22  R55 1  
R55 C21  C21  C 0 1 N N N 9.440  24.577 30.390 4.231  2.570  0.444  C21  R55 2  
R55 C14  C14  C 0 1 Y N N 10.563 25.486 30.678 3.065  3.375  0.010  C14  R55 3  
R55 C13  C13  C 0 1 Y N N 11.806 24.897 31.007 2.731  4.566  0.662  C13  R55 4  
R55 C12  C12  C 0 1 Y N N 12.915 25.660 31.267 1.636  5.284  0.223  C12  R55 5  
R55 N11  N11  N 0 1 Y N N 12.829 27.056 31.231 0.911  4.861  -0.793 N11  R55 6  
R55 C16  C16  C 0 1 Y N N 11.622 27.648 30.948 1.191  3.745  -1.435 C16  R55 7  
R55 C15  C15  C 0 1 Y N N 10.485 26.894 30.687 2.272  2.967  -1.067 C15  R55 8  
R55 N23  N23  N 0 1 N N N 8.202  25.148 30.080 4.536  1.425  -0.198 N23  R55 9  
R55 C31  C31  C 0 1 N N R 7.118  24.366 29.467 5.689  0.629  0.232  C31  R55 10 
R55 C32  C32  C 0 1 N N N 6.934  24.744 27.989 6.949  1.190  -0.449 C32  R55 11 
R55 N33  N33  N 0 1 N N N 5.950  23.869 27.321 8.114  0.283  -0.398 N33  R55 12 
R55 C34  C34  C 0 1 N N N 4.598  24.444 27.280 8.180  -0.313 0.915  C34  R55 13 
R55 C35  C35  C 0 1 N N N 3.951  24.373 28.665 7.537  -1.700 0.808  C35  R55 14 
R55 C36  C36  C 0 1 N N N 4.633  25.232 29.728 6.095  -1.700 1.016  C36  R55 15 
R55 C37  C37  C 0 1 N N R 5.858  24.545 30.348 5.407  -0.819 -0.067 C37  R55 16 
R55 N41  N41  N 0 1 N N N 5.410  23.243 30.873 3.961  -1.053 -0.043 N41  R55 17 
R55 C42  C42  C 0 1 N N N 4.651  23.096 32.021 3.433  -2.080 -0.738 C42  R55 18 
R55 O43  O43  O 0 1 N N N 4.375  24.066 32.735 4.157  -2.813 -1.384 O43  R55 19 
R55 C51  C51  C 0 1 Y N N 4.049  21.808 32.304 1.972  -2.317 -0.715 C51  R55 20 
R55 C52  C52  C 0 1 Y N N 3.617  21.487 33.596 1.426  -3.381 -1.435 C52  R55 21 
R55 C53  C53  C 0 1 Y N N 2.993  20.280 33.830 0.066  -3.601 -1.413 C53  R55 22 
R55 C56  C56  C 0 1 Y N N 3.875  20.886 31.259 1.141  -1.476 0.027  C56  R55 23 
R55 C55  C55  C 0 1 Y N N 3.227  19.670 31.494 -0.220 -1.692 0.044  C55  R55 24 
R55 C54  C54  C 0 1 Y N N 2.826  19.345 32.795 -0.766 -2.759 -0.671 C54  R55 25 
R55 C61  C61  C 0 1 N N N 2.095  18.108 33.063 -2.226 -2.996 -0.648 C61  R55 26 
R55 O62  O62  O 0 1 N N N 1.305  18.135 33.987 -2.714 -3.859 -1.351 O62  R55 27 
R55 C71  C71  C 0 1 Y N N 2.159  16.857 32.289 -3.090 -2.184 0.228  C71  R55 28 
R55 C72  C72  C 0 1 Y N N 3.319  16.104 32.280 -3.126 -2.432 1.608  C72  R55 29 
R55 O99  O99  O 0 1 N N N 4.400  16.569 32.966 -2.365 -3.421 2.142  O99  R55 30 
R55 C73  C73  C 0 1 Y N N 3.399  14.928 31.556 -3.942 -1.664 2.426  C73  R55 31 
R55 C74  C74  C 0 1 Y N N 2.311  14.517 30.831 -4.716 -0.658 1.885  C74  R55 32 
R55 C75  C75  C 0 1 Y N N 1.118  15.263 30.797 -4.686 -0.405 0.517  C75  R55 33 
R55 C76  C76  C 0 1 Y N N 1.060  16.443 31.540 -3.882 -1.167 -0.313 C76  R55 34 
R55 N91  N91  N 0 1 N N N 0.001  14.807 30.036 -5.475 0.617  -0.022 N91  R55 35 
R55 C92  C92  C 0 1 N N N -1.300 15.518 30.167 -6.203 1.222  1.098  C92  R55 36 
R55 C93  C93  C 0 1 N N N -2.512 14.730 29.638 -7.099 2.351  0.584  C93  R55 37 
R55 C94  C94  C 0 1 N N N -2.261 13.783 28.442 -8.121 1.775  -0.400 C94  R55 38 
R55 C97  C97  C 0 1 N N N -2.565 14.518 27.118 -9.047 0.802  0.334  C97  R55 39 
R55 C98  C98  C 0 1 N N N -3.255 12.634 28.544 -8.949 2.912  -1.003 C98  R55 40 
R55 C95  C95  C 0 1 N N N -0.878 13.086 28.517 -7.378 1.033  -1.515 C95  R55 41 
R55 C96  C96  C 0 1 N N N 0.251  14.072 28.776 -6.466 -0.028 -0.890 C96  R55 42 
R55 H13  H13  H 0 1 N N N 11.915 23.801 31.063 3.320  4.918  1.495  H13  R55 43 
R55 H12  H12  H 0 1 N N N 13.867 25.156 31.503 1.369  6.205  0.721  H12  R55 44 
R55 H16  H16  H 0 1 N N N 11.565 28.749 30.930 0.570  3.436  -2.263 H16  R55 45 
R55 H15  H15  H 0 1 N N N 9.530  27.408 30.489 2.496  2.054  -1.598 H15  R55 46 
R55 H23  H23  H 0 1 N N N 8.089  26.137 30.302 3.993  1.128  -0.944 H23  R55 47 
R55 H31  H31  H 0 1 N N N 7.358  23.277 29.438 5.801  0.740  1.311  H31  R55 48 
R55 H321 1H32 H 0 0 N N N 7.908  24.750 27.446 7.218  2.128  0.035  H321 R55 49 
R55 H322 2H32 H 0 0 N N N 6.665  25.820 27.875 6.714  1.396  -1.493 H322 R55 50 
R55 H33  H33  H 0 1 N N N 5.938  22.943 27.749 8.935  0.861  -0.496 H33  R55 51 
R55 H341 1H34 H 0 0 N N N 3.964  23.963 26.499 7.629  0.299  1.629  H341 R55 52 
R55 H342 2H34 H 0 0 N N N 4.599  25.482 26.874 9.219  -0.408 1.229  H342 R55 53 
R55 H351 1H35 H 0 0 N N N 3.882  23.314 29.007 7.995  -2.354 1.550  H351 R55 54 
R55 H352 2H35 H 0 0 N N N 2.867  24.624 28.600 7.745  -2.105 -0.183 H352 R55 55 
R55 H361 1H36 H 0 0 N N N 3.908  25.544 30.516 5.872  -1.299 2.005  H361 R55 56 
R55 H362 2H36 H 0 0 N N N 4.900  26.235 29.321 5.719  -2.721 0.946  H362 R55 57 
R55 H37  H37  H 0 1 N N N 6.224  25.247 31.133 5.802  -1.074 -1.050 H37  R55 58 
R55 H41  H41  H 0 1 N N N 5.645  22.370 30.402 3.383  -0.469 0.472  H41  R55 59 
R55 H52  H52  H 0 1 N N N 3.769  22.188 34.434 2.069  -4.031 -2.008 H52  R55 60 
R55 H53  H53  H 0 1 N N N 2.627  20.062 34.847 -0.357 -4.424 -1.970 H53  R55 61 
R55 H56  H56  H 0 1 N N N 4.249  21.118 30.248 1.564  -0.653 0.584  H56  R55 62 
R55 H55  H55  H 0 1 N N N 3.034  18.974 30.661 -0.863 -1.041 0.618  H55  R55 63 
R55 H99  H99  H 0 1 N N N 5.197  16.052 32.960 -2.901 -4.226 2.126  H99  R55 64 
R55 H73  H73  H 0 1 N N N 4.322  14.324 31.557 -3.970 -1.854 3.489  H73  R55 65 
R55 H74  H74  H 0 1 N N N 2.397  13.573 30.267 -5.348 -0.063 2.527  H74  R55 66 
R55 H76  H76  H 0 1 N N N 0.140  17.052 31.535 -3.860 -0.970 -1.375 H76  R55 67 
R55 H921 1H92 H 0 0 N N N -1.246 16.520 29.681 -5.491 1.624  1.819  H921 R55 68 
R55 H922 2H92 H 0 0 N N N -1.469 15.827 31.225 -6.819 0.464  1.583  H922 R55 69 
R55 H931 1H93 H 0 0 N N N -3.336 15.438 29.387 -6.488 3.099  0.078  H931 R55 70 
R55 H932 2H93 H 0 0 N N N -2.979 14.159 30.474 -7.620 2.813  1.423  H932 R55 71 
R55 H971 1H97 H 0 0 N N N -1.992 15.470 27.026 -9.771 0.390  -0.368 H971 R55 72 
R55 H972 2H97 H 0 0 N N N -2.384 13.835 26.255 -8.456 -0.007 0.764  H972 R55 73 
R55 H973 3H97 H 0 0 N N N -3.594 14.947 27.104 -9.572 1.330  1.130  H973 R55 74 
R55 H981 1H98 H 0 0 N N N -4.313 12.981 28.607 -9.474 3.441  -0.208 H981 R55 75 
R55 H982 2H98 H 0 0 N N N -3.074 11.951 27.681 -8.288 3.604  -1.526 H982 R55 76 
R55 H983 3H98 H 0 0 N N N -3.212 12.110 29.528 -9.673 2.500  -1.706 H983 R55 77 
R55 H951 1H95 H 0 0 N N N -0.682 12.480 27.602 -8.098 0.551  -2.177 H951 R55 78 
R55 H952 2H95 H 0 0 N N N -0.880 12.268 29.274 -6.776 1.741  -2.085 H952 R55 79 
R55 H961 1H96 H 0 0 N N N 1.249  13.575 28.773 -5.954 -0.576 -1.680 H961 R55 80 
R55 H962 2H96 H 0 0 N N N 0.410  14.762 27.914 -7.067 -0.720 -0.301 H962 R55 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 
R55 O22 C21  DOUB N N 1  
R55 C21 C14  SING N N 2  
R55 C21 N23  SING N N 3  
R55 C14 C13  DOUB Y N 4  
R55 C14 C15  SING Y N 5  
R55 C13 C12  SING Y N 6  
R55 C13 H13  SING N N 7  
R55 C12 N11  DOUB Y N 8  
R55 C12 H12  SING N N 9  
R55 N11 C16  SING Y N 10 
R55 C16 C15  DOUB Y N 11 
R55 C16 H16  SING N N 12 
R55 C15 H15  SING N N 13 
R55 N23 C31  SING N N 14 
R55 N23 H23  SING N N 15 
R55 C31 C32  SING N N 16 
R55 C31 C37  SING N N 17 
R55 C31 H31  SING N N 18 
R55 C32 N33  SING N N 19 
R55 C32 H321 SING N N 20 
R55 C32 H322 SING N N 21 
R55 N33 C34  SING N N 22 
R55 N33 H33  SING N N 23 
R55 C34 C35  SING N N 24 
R55 C34 H341 SING N N 25 
R55 C34 H342 SING N N 26 
R55 C35 C36  SING N N 27 
R55 C35 H351 SING N N 28 
R55 C35 H352 SING N N 29 
R55 C36 C37  SING N N 30 
R55 C36 H361 SING N N 31 
R55 C36 H362 SING N N 32 
R55 C37 N41  SING N N 33 
R55 C37 H37  SING N N 34 
R55 N41 C42  SING N N 35 
R55 N41 H41  SING N N 36 
R55 C42 O43  DOUB N N 37 
R55 C42 C51  SING N N 38 
R55 C51 C52  DOUB Y N 39 
R55 C51 C56  SING Y N 40 
R55 C52 C53  SING Y N 41 
R55 C52 H52  SING N N 42 
R55 C53 C54  DOUB Y N 43 
R55 C53 H53  SING N N 44 
R55 C56 C55  DOUB Y N 45 
R55 C56 H56  SING N N 46 
R55 C55 C54  SING Y N 47 
R55 C55 H55  SING N N 48 
R55 C54 C61  SING N N 49 
R55 C61 O62  DOUB N N 50 
R55 C61 C71  SING N N 51 
R55 C71 C72  DOUB Y N 52 
R55 C71 C76  SING Y N 53 
R55 C72 O99  SING N N 54 
R55 C72 C73  SING Y N 55 
R55 O99 H99  SING N N 56 
R55 C73 C74  DOUB Y N 57 
R55 C73 H73  SING N N 58 
R55 C74 C75  SING Y N 59 
R55 C74 H74  SING N N 60 
R55 C75 C76  DOUB Y N 61 
R55 C75 N91  SING N N 62 
R55 C76 H76  SING N N 63 
R55 N91 C92  SING N N 64 
R55 N91 C96  SING N N 65 
R55 C92 C93  SING N N 66 
R55 C92 H921 SING N N 67 
R55 C92 H922 SING N N 68 
R55 C93 C94  SING N N 69 
R55 C93 H931 SING N N 70 
R55 C93 H932 SING N N 71 
R55 C94 C97  SING N N 72 
R55 C94 C98  SING N N 73 
R55 C94 C95  SING N N 74 
R55 C97 H971 SING N N 75 
R55 C97 H972 SING N N 76 
R55 C97 H973 SING N N 77 
R55 C98 H981 SING N N 78 
R55 C98 H982 SING N N 79 
R55 C98 H983 SING N N 80 
R55 C95 C96  SING N N 81 
R55 C95 H951 SING N N 82 
R55 C95 H952 SING N N 83 
R55 C96 H961 SING N N 84 
R55 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 
R55 SMILES           ACDLabs              10.04 O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)N4CCC(CC4)(C)C 
R55 InChI            InChI                1.02b 
InChI=1/C33H39N5O4/c1-33(2)13-18-38(19-14-33)25-9-10-29(39)26(20-25)30(40)22-5-7-23(8-6-22)31(41)36-27-4-3-15-35-21-28(27)37-32(42)24-11-16-34-17-12-24/h5-12,16-17,20,27-28,35,39H,3-4,13-15,18-19,21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1/f/h36-37H 
R55 InChIKey         InChI                1.02b YGHLZBJWLNYECG-JBPRACAFDW 
R55 SMILES_CANONICAL CACTVS               3.341 CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5 
R55 SMILES           CACTVS               3.341 CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5 
R55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCN(CC1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)O)C 
R55 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCN(CC1)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 
R55 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3R,4R)-4-{[(4-{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide 
R55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3R,4R)-4-[[4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxy-phenyl]carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide    
# 
