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 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 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 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" R94 InChI InChI 1.03 "InChI=1S/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" R94 InChIKey InChI 1.03 VXVVBHZWCMDJPJ-KAYWLYCHSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R94 "Create component" 2004-10-05 RCSB R94 "Modify descriptor" 2011-06-04 RCSB #