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 2011-06-04 _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 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" R96 InChI InChI 1.03 "InChI=1S/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" R96 InChIKey InChI 1.03 AHKNXDNYSCVWET-VSGBNLITSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R96 "Create component" 2004-10-05 RCSB R96 "Modify descriptor" 2011-06-04 RCSB #