data_ILI # _chem_comp.id ILI _chem_comp.name "N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-14 _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 540.631 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ILI _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 2FTD _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 ILI N3 N3 N 0 1 Y N N 85.471 -24.474 -102.103 -5.915 1.622 1.827 N3 ILI 1 ILI C4 C4 C 0 1 Y N N 85.106 -24.785 -100.803 -5.880 0.918 0.713 C4 ILI 2 ILI C5 C5 C 0 1 Y N N 84.884 -23.818 -99.791 -6.327 1.457 -0.479 C5 ILI 3 ILI C6 C6 C 0 1 Y N N 85.051 -22.457 -100.147 -6.810 2.756 -0.493 C6 ILI 4 ILI C13 C13 C 0 1 N N S 83.354 -27.630 -104.842 -1.139 -2.184 -0.540 C13 ILI 5 ILI C15 C15 C 0 1 N N N 82.424 -25.683 -103.194 -1.925 -1.778 1.810 C15 ILI 6 ILI C20 C20 C 0 1 N N N 82.482 -29.296 -106.419 1.027 -1.105 -0.790 C20 ILI 7 ILI C22 C22 C 0 1 N N S 81.481 -30.448 -106.664 1.875 0.112 -1.058 C22 ILI 8 ILI C24 C24 C 0 1 N N N 81.316 -33.033 -106.754 0.551 0.678 -3.100 C24 ILI 9 ILI C26 C26 C 0 1 N N N 80.112 -33.105 -105.780 0.073 2.008 -2.514 C26 ILI 10 ILI C28 C28 C 0 1 N N N 80.060 -29.292 -108.364 3.990 0.943 -0.179 C28 ILI 11 ILI C1 C1 C 0 1 Y N N 85.423 -22.100 -101.467 -6.826 3.468 0.697 C1 ILI 12 ILI C2 C2 C 0 1 Y N N 85.621 -23.136 -102.407 -6.363 2.862 1.850 C2 ILI 13 ILI S7 S7 S 0 1 N N N 84.924 -26.551 -100.495 -5.263 -0.732 0.745 S7 ILI 14 ILI O8 O8 O 0 1 N N N 84.286 -26.679 -99.181 -5.394 -1.167 2.091 O8 ILI 15 ILI O9 O9 O 0 1 N N N 86.258 -27.132 -100.692 -5.830 -1.378 -0.387 O9 ILI 16 ILI N10 N10 N 0 1 N N N 83.884 -27.070 -101.704 -3.630 -0.658 0.451 N10 ILI 17 ILI C11 C11 C 0 1 N N N 84.268 -28.261 -102.514 -3.160 -0.733 -0.929 C11 ILI 18 ILI C12 C12 C 0 1 N N S 84.644 -28.035 -103.992 -2.498 -2.071 -1.220 C12 ILI 19 ILI C14 C14 C 0 1 N N N 82.316 -26.525 -104.453 -1.281 -2.454 0.923 C14 ILI 20 ILI C16 C16 C 0 1 N N R 82.572 -26.384 -101.843 -2.713 -0.520 1.577 C16 ILI 21 ILI O17 O17 O 0 1 N N N 85.562 -27.068 -104.099 -3.349 -3.130 -0.767 O17 ILI 22 ILI C18 C18 C 0 1 N N N 81.395 -27.330 -101.517 -1.799 0.691 1.410 C18 ILI 23 ILI N19 N19 N 0 1 N N N 82.479 -28.764 -105.156 -0.317 -1.003 -0.791 N19 ILI 24 ILI O21 O21 O 0 1 N N N 83.211 -28.873 -107.339 1.554 -2.175 -0.572 O21 ILI 25 ILI C23 C23 C 0 1 N N N 82.207 -31.799 -106.506 1.949 0.359 -2.566 C23 ILI 26 ILI C25 C25 C 0 1 N N N 82.140 -34.294 -106.597 0.599 0.780 -4.626 C25 ILI 27 ILI N27 N27 N 0 1 N N N 81.019 -30.238 -108.031 3.225 -0.108 -0.532 N27 ILI 28 ILI O29 O29 O 0 1 N N N 79.542 -28.579 -107.506 3.526 2.068 -0.198 O29 ILI 29 ILI C30 C30 C 0 1 Y N N 79.769 -29.194 -109.772 5.386 0.732 0.231 C30 ILI 30 ILI C31 C31 C 0 1 Y N N 79.672 -30.118 -110.782 6.249 1.713 0.601 C31 ILI 31 ILI C32 C32 C 0 1 Y N N 79.385 -29.429 -111.975 7.508 1.044 0.924 C32 ILI 32 ILI C33 C33 C 0 1 Y N N 79.316 -28.070 -111.607 7.280 -0.327 0.701 C33 ILI 33 ILI O34 O34 O 0 1 Y N N 79.550 -27.936 -110.278 6.005 -0.466 0.290 O34 ILI 34 ILI C35 C35 C 0 1 Y N N 79.170 -29.785 -113.342 8.760 1.484 1.361 C35 ILI 35 ILI C36 C36 C 0 1 Y N N 78.893 -28.752 -114.290 9.761 0.577 1.572 C36 ILI 36 ILI C37 C37 C 0 1 Y N N 78.831 -27.387 -113.880 9.541 -0.776 1.353 C37 ILI 37 ILI C38 C38 C 0 1 Y N N 79.043 -27.015 -112.520 8.313 -1.230 0.921 C38 ILI 38 ILI H5 H5 H 0 1 N N N 84.599 -24.107 -98.790 -6.299 0.874 -1.387 H5 ILI 39 ILI H6 H6 H 0 1 N N N 84.894 -21.686 -99.407 -7.165 3.204 -1.410 H6 ILI 40 ILI H13 H13 H 0 1 N N N 83.981 -27.185 -105.628 -0.612 -3.049 -0.992 H13 ILI 41 ILI H15 H15 H 0 1 N N N 82.397 -24.605 -103.252 -1.892 -2.166 2.842 H15 ILI 42 ILI H22 H22 H 0 1 N N N 80.640 -30.462 -105.955 1.432 0.979 -0.569 H22 ILI 43 ILI H24 H24 H 0 1 N N N 80.921 -32.943 -107.776 -0.138 -0.115 -2.810 H24 ILI 44 ILI H261 1H26 H 0 0 N N N 79.534 -34.019 -105.979 -0.062 1.904 -1.438 H261 ILI 45 ILI H262 2H26 H 0 0 N N N 79.469 -32.225 -105.927 0.815 2.781 -2.714 H262 ILI 46 ILI H263 3H26 H 0 0 N N N 80.479 -33.122 -104.743 -0.875 2.288 -2.974 H263 ILI 47 ILI H1 H1 H 0 1 N N N 85.552 -21.065 -101.747 -7.196 4.482 0.723 H1 ILI 48 ILI H2 H2 H 0 1 N N N 85.904 -22.868 -103.414 -6.373 3.410 2.781 H2 ILI 49 ILI H111 1H11 H 0 0 N N N 83.362 -28.884 -102.546 -4.031 -0.631 -1.590 H111 ILI 50 ILI H112 2H11 H 0 0 N N N 85.148 -28.706 -102.027 -2.483 0.085 -1.148 H112 ILI 51 ILI H12 H12 H 0 1 N N N 85.058 -28.975 -104.385 -2.367 -2.173 -2.303 H12 ILI 52 ILI H14 H14 H 0 1 N N N 81.480 -26.352 -105.114 -0.767 -3.356 1.300 H14 ILI 53 ILI H16 H16 H 0 1 N N N 82.541 -25.583 -101.089 -3.331 -0.339 2.481 H16 ILI 54 ILI HO17 HO17 H 0 0 N N N 85.780 -26.740 -103.234 -4.182 -3.045 -1.250 HO17 ILI 55 ILI H181 1H18 H 0 0 N N N 81.508 -28.265 -102.086 -1.141 0.534 0.555 H181 ILI 56 ILI H182 2H18 H 0 0 N N N 80.447 -26.844 -101.793 -2.404 1.582 1.244 H182 ILI 57 ILI H183 3H18 H 0 0 N N N 81.392 -27.555 -100.440 -1.200 0.821 2.311 H183 ILI 58 ILI HN19 HN19 H 0 0 N N N 81.882 -29.148 -104.451 -0.738 -0.146 -0.960 HN19 ILI 59 ILI H231 1H23 H 0 0 N N N 82.545 -31.857 -105.461 2.333 -0.532 -3.062 H231 ILI 60 ILI H232 2H23 H 0 0 N N N 83.032 -31.826 -107.234 2.614 1.200 -2.764 H232 ILI 61 ILI H251 1H25 H 0 0 N N N 81.586 -35.020 -105.984 1.288 1.573 -4.915 H251 ILI 62 ILI H252 2H25 H 0 0 N N N 83.093 -34.050 -106.105 0.940 -0.168 -5.042 H252 ILI 63 ILI H253 3H25 H 0 0 N N N 82.340 -34.728 -107.588 -0.397 1.007 -5.006 H253 ILI 64 ILI HN27 HN27 H 0 0 N N N 81.410 -30.800 -108.760 3.568 -1.011 -0.439 HN27 ILI 65 ILI H31 H31 H 0 1 N N N 79.794 -31.186 -110.679 6.045 2.773 0.650 H31 ILI 66 ILI H35 H35 H 0 1 N N N 79.216 -30.818 -113.654 8.936 2.535 1.533 H35 ILI 67 ILI H36 H36 H 0 1 N N N 78.729 -29.007 -115.327 10.729 0.916 1.910 H36 ILI 68 ILI H37 H37 H 0 1 N N N 78.620 -26.622 -114.613 10.341 -1.481 1.523 H37 ILI 69 ILI H38 H38 H 0 1 N N N 78.998 -25.985 -112.200 8.154 -2.285 0.755 H38 ILI 70 # 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 ILI N3 C4 SING Y N 1 ILI N3 C2 DOUB Y N 2 ILI C4 C5 DOUB Y N 3 ILI C4 S7 SING N N 4 ILI C5 C6 SING Y N 5 ILI C5 H5 SING N N 6 ILI C6 C1 DOUB Y N 7 ILI C6 H6 SING N N 8 ILI C13 C12 SING N N 9 ILI C13 C14 SING N N 10 ILI C13 N19 SING N N 11 ILI C13 H13 SING N N 12 ILI C15 C14 DOUB N N 13 ILI C15 C16 SING N N 14 ILI C15 H15 SING N N 15 ILI C20 C22 SING N N 16 ILI C20 N19 SING N N 17 ILI C20 O21 DOUB N N 18 ILI C22 C23 SING N N 19 ILI C22 N27 SING N N 20 ILI C22 H22 SING N N 21 ILI C24 C26 SING N N 22 ILI C24 C23 SING N N 23 ILI C24 C25 SING N N 24 ILI C24 H24 SING N N 25 ILI C26 H261 SING N N 26 ILI C26 H262 SING N N 27 ILI C26 H263 SING N N 28 ILI C28 N27 SING N N 29 ILI C28 O29 DOUB N N 30 ILI C28 C30 SING N N 31 ILI C1 C2 SING Y N 32 ILI C1 H1 SING N N 33 ILI C2 H2 SING N N 34 ILI S7 O8 DOUB N N 35 ILI S7 O9 DOUB N N 36 ILI S7 N10 SING N N 37 ILI N10 C11 SING N N 38 ILI N10 C16 SING N N 39 ILI C11 C12 SING N N 40 ILI C11 H111 SING N N 41 ILI C11 H112 SING N N 42 ILI C12 O17 SING N N 43 ILI C12 H12 SING N N 44 ILI C14 H14 SING N N 45 ILI C16 C18 SING N N 46 ILI C16 H16 SING N N 47 ILI O17 HO17 SING N N 48 ILI C18 H181 SING N N 49 ILI C18 H182 SING N N 50 ILI C18 H183 SING N N 51 ILI N19 HN19 SING N N 52 ILI C23 H231 SING N N 53 ILI C23 H232 SING N N 54 ILI C25 H251 SING N N 55 ILI C25 H252 SING N N 56 ILI C25 H253 SING N N 57 ILI N27 HN27 SING N N 58 ILI C30 C31 DOUB Y N 59 ILI C30 O34 SING Y N 60 ILI C31 C32 SING Y N 61 ILI C31 H31 SING N N 62 ILI C32 C33 SING Y N 63 ILI C32 C35 DOUB Y N 64 ILI C33 O34 SING Y N 65 ILI C33 C38 DOUB Y N 66 ILI C35 C36 SING Y N 67 ILI C35 H35 SING N N 68 ILI C36 C37 DOUB Y N 69 ILI C36 H36 SING N N 70 ILI C37 C38 SING Y N 71 ILI C37 H37 SING N N 72 ILI C38 H38 SING N N 73 # 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 ILI SMILES ACDLabs 10.04 "O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)C(O)C4)C" ILI SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@@H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4" ILI SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3C=C[CH](C)N(C[CH]3O)[S](=O)(=O)c4ccccn4" ILI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C=C[C@@H]([C@H](CN1S(=O)(=O)c2ccccn2)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3" ILI SMILES "OpenEye OEToolkits" 1.5.0 "CC1C=CC(C(CN1S(=O)(=O)c2ccccn2)O)NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3" ILI InChI InChI 1.03 "InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-13,15,17-18,20-22,32H,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1" ILI InChIKey InChI 1.03 IJRITYSDIWFZKF-GBAJDQEWSA-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 ILI "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide" ILI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonyl-2,3,4,7-tetrahydroazepin-4-yl]amino]-4-methyl-1-oxo-pentan-2-yl]-1-benzofuran-2-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 ILI "Create component" 2006-02-14 RCSB ILI "Modify descriptor" 2011-06-04 RCSB #