data_RRS # _chem_comp.id RRS _chem_comp.name "N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H36 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 456.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRS _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 1MMQ _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 RRS C1 C1 C 0 1 N N N 47.969 -40.971 50.915 -2.093 -0.733 -4.013 C1 RRS 1 RRS O2 O2 O 0 1 N N N 46.756 -40.827 50.601 -1.355 -1.605 -4.421 O2 RRS 2 RRS N1 N1 N 0 1 N N N 48.603 -41.484 51.951 -3.385 -0.710 -4.396 N1 RRS 3 RRS O1 O1 O 0 1 N N N 47.763 -42.018 52.925 -3.881 -1.703 -5.275 O1 RRS 4 RRS C2 C2 C 0 1 N N N 48.778 -40.247 49.876 -1.565 0.323 -3.078 C2 RRS 5 RRS C3 C3 C 0 1 N N R 48.508 -38.724 49.970 -0.081 0.068 -2.805 C3 RRS 6 RRS C4 C4 C 0 1 N N N 49.326 -38.139 48.841 0.446 1.125 -1.870 C4 RRS 7 RRS O3 O3 O 0 1 N N N 50.557 -38.066 48.895 0.800 2.199 -2.308 O3 RRS 8 RRS N2 N2 N 0 1 N N N 48.628 -37.723 47.803 0.525 0.877 -0.548 N2 RRS 9 RRS C5 C5 C 0 1 N N S 49.279 -37.197 46.610 0.925 1.941 0.373 C5 RRS 10 RRS C6 C6 C 0 1 N N N 49.463 -35.689 46.551 2.093 1.492 1.211 C6 RRS 11 RRS O4 O4 O 0 1 N N N 48.507 -34.934 46.734 2.261 1.959 2.321 O4 RRS 12 RRS N3 N3 N 0 1 N N N 50.662 -35.242 46.213 2.963 0.567 0.714 N3 RRS 13 RRS C7 C7 C 0 1 N N N 50.974 -33.806 46.061 3.971 0.050 1.668 C7 RRS 14 RRS C8 C8 C 0 1 N N N 52.187 -33.675 45.110 3.949 -1.478 1.615 C8 RRS 15 RRS C9 C9 C 0 1 N N N 51.967 -34.303 43.717 3.362 -2.032 2.914 C9 RRS 16 RRS C10 C10 C 0 1 N N N 51.042 -33.500 42.777 1.930 -2.513 2.670 C10 RRS 17 RRS C11 C11 C 0 1 N N N 50.808 -34.163 41.397 1.064 -2.174 3.884 C11 RRS 18 RRS C12 C12 C 0 1 N N N 49.555 -35.060 41.230 -0.413 -2.213 3.494 C12 RRS 19 RRS N4 N4 N 0 1 Y N N 49.511 -36.172 42.195 -0.837 -0.893 3.022 N4 RRS 20 RRS C13 C13 C 0 1 N N N 48.878 -38.078 51.326 0.695 0.117 -4.122 C13 RRS 21 RRS C14 C14 C 0 1 N N N 48.389 -36.615 51.491 2.143 -0.311 -3.877 C14 RRS 22 RRS C15 C15 C 0 1 N N N 46.861 -36.494 51.337 2.873 -0.433 -5.216 C15 RRS 23 RRS C16 C16 C 0 1 N N N 48.784 -36.146 52.897 2.844 0.734 -3.007 C16 RRS 24 RRS C17 C17 C 0 1 N N N 48.436 -37.741 45.408 -0.249 2.304 1.280 C17 RRS 25 RRS C18 C18 C 0 1 Y N N 49.024 -37.363 44.098 -0.739 1.092 2.027 C18 RRS 26 RRS C19 C19 C 0 1 Y N N 48.760 -36.195 43.341 -0.044 -0.009 2.340 C19 RRS 27 RRS C20 C20 C 0 1 Y N N 49.989 -38.074 43.356 -2.092 0.904 2.565 C20 RRS 28 RRS C21 C21 C 0 1 Y N N 50.268 -37.307 42.178 -2.092 -0.354 3.193 C21 RRS 29 RRS C22 C22 C 0 1 Y N N 50.639 -39.293 43.589 -3.252 1.680 2.559 C22 RRS 30 RRS C23 C23 C 0 1 Y N N 51.197 -37.784 41.251 -3.249 -0.800 3.823 C23 RRS 31 RRS C24 C24 C 0 1 Y N N 51.569 -39.759 42.652 -4.380 1.219 3.177 C24 RRS 32 RRS C25 C25 C 0 1 Y N N 51.840 -39.008 41.495 -4.381 -0.015 3.811 C25 RRS 33 RRS HN1 HN1 H 0 1 N N N 49.622 -41.469 51.993 -3.975 -0.012 -4.070 HN1 RRS 34 RRS HO1 HO1 H 0 1 N N N 48.219 -42.387 53.671 -4.816 -1.506 -5.420 HO1 RRS 35 RRS H21 1H2 H 0 1 N N N 49.864 -40.485 49.948 -2.118 0.288 -2.140 H21 RRS 36 RRS H22A 2H2 H 0 0 N N N 48.594 -40.643 48.850 -1.686 1.305 -3.535 H22A RRS 37 RRS H3 H3 H 0 1 N N N 47.414 -38.519 49.890 0.039 -0.914 -2.348 H3 RRS 38 RRS HN2 HN2 H 0 1 N N N 47.618 -37.805 47.919 0.315 -0.006 -0.207 HN2 RRS 39 RRS H5 H5 H 0 1 N N N 50.338 -37.544 46.595 1.218 2.822 -0.204 H5 RRS 40 RRS HN3 HN3 H 0 1 N N N 51.336 -35.994 46.071 2.939 0.267 -0.208 HN3 RRS 41 RRS H71 1H7 H 0 1 N N N 50.095 -33.208 45.723 3.734 0.385 2.676 H71 RRS 42 RRS H72 2H7 H 0 1 N N N 51.136 -33.295 47.038 4.960 0.411 1.385 H72 RRS 43 RRS H81 1H8 H 0 1 N N N 52.494 -32.607 45.013 4.967 -1.849 1.490 H81 RRS 44 RRS H82 2H8 H 0 1 N N N 53.104 -34.093 45.586 3.341 -1.803 0.771 H82 RRS 45 RRS H91 1H9 H 0 1 N N N 52.947 -34.493 43.221 3.359 -1.254 3.676 H91 RRS 46 RRS H92 2H9 H 0 1 N N N 51.595 -35.349 43.821 3.970 -2.870 3.257 H92 RRS 47 RRS H101 1H10 H 0 0 N N N 50.068 -33.286 43.277 1.933 -3.593 2.517 H101 RRS 48 RRS H102 2H10 H 0 0 N N N 51.422 -32.459 42.650 1.526 -2.026 1.783 H102 RRS 49 RRS H111 1H11 H 0 0 N N N 50.803 -33.375 40.607 1.320 -1.179 4.248 H111 RRS 50 RRS H112 2H11 H 0 0 N N N 51.715 -34.743 41.110 1.249 -2.904 4.674 H112 RRS 51 RRS H121 1H12 H 0 0 N N N 48.621 -34.452 41.279 -1.009 -2.496 4.363 H121 RRS 52 RRS H122 2H12 H 0 0 N N N 49.471 -35.437 40.184 -0.561 -2.947 2.701 H122 RRS 53 RRS H131 1H13 H 0 0 N N N 48.512 -38.708 52.170 0.679 1.134 -4.515 H131 RRS 54 RRS H132 2H13 H 0 0 N N N 49.977 -38.143 51.501 0.233 -0.557 -4.842 H132 RRS 55 RRS H14 H14 H 0 1 N N N 48.858 -35.989 50.696 2.155 -1.274 -3.367 H14 RRS 56 RRS H151 1H15 H 0 0 N N N 46.509 -35.442 51.455 3.904 -0.739 -5.041 H151 RRS 57 RRS H152 2H15 H 0 0 N N N 46.516 -36.928 50.369 2.373 -1.178 -5.835 H152 RRS 58 RRS H153 3H15 H 0 0 N N N 46.328 -37.179 52.037 2.861 0.530 -5.725 H153 RRS 59 RRS H161 1H16 H 0 0 N N N 48.432 -35.094 53.015 2.526 1.731 -3.310 H161 RRS 60 RRS H162 2H16 H 0 0 N N N 48.408 -36.821 53.700 2.583 0.571 -1.961 H162 RRS 61 RRS H163 3H16 H 0 0 N N N 49.873 -36.264 53.102 3.923 0.644 -3.130 H163 RRS 62 RRS H171 1H17 H 0 0 N N N 48.290 -38.844 45.482 0.063 3.068 1.993 H171 RRS 63 RRS H172 2H17 H 0 0 N N N 47.371 -37.417 45.481 -1.064 2.703 0.670 H172 RRS 64 RRS H19 H19 H 0 1 N N N 48.050 -35.395 43.612 0.992 -0.187 2.097 H19 RRS 65 RRS H22 H22 H 0 1 N N N 50.421 -39.878 44.498 -3.258 2.641 2.066 H22 RRS 66 RRS H23 H23 H 0 1 N N N 51.419 -37.203 40.340 -3.260 -1.759 4.321 H23 RRS 67 RRS H24 H24 H 0 1 N N N 52.087 -40.716 42.825 -5.277 1.819 3.172 H24 RRS 68 RRS H25 H25 H 0 1 N N N 52.572 -39.387 40.763 -5.278 -0.363 4.302 H25 RRS 69 # 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 RRS C1 O2 DOUB N N 1 RRS C1 N1 SING N N 2 RRS C1 C2 SING N N 3 RRS N1 O1 SING N N 4 RRS N1 HN1 SING N N 5 RRS O1 HO1 SING N N 6 RRS C2 C3 SING N N 7 RRS C2 H21 SING N N 8 RRS C2 H22A SING N N 9 RRS C3 C4 SING N N 10 RRS C3 C13 SING N N 11 RRS C3 H3 SING N N 12 RRS C4 O3 DOUB N N 13 RRS C4 N2 SING N N 14 RRS N2 C5 SING N N 15 RRS N2 HN2 SING N N 16 RRS C5 C6 SING N N 17 RRS C5 C17 SING N N 18 RRS C5 H5 SING N N 19 RRS C6 O4 DOUB N N 20 RRS C6 N3 SING N N 21 RRS N3 C7 SING N N 22 RRS N3 HN3 SING N N 23 RRS C7 C8 SING N N 24 RRS C7 H71 SING N N 25 RRS C7 H72 SING N N 26 RRS C8 C9 SING N N 27 RRS C8 H81 SING N N 28 RRS C8 H82 SING N N 29 RRS C9 C10 SING N N 30 RRS C9 H91 SING N N 31 RRS C9 H92 SING N N 32 RRS C10 C11 SING N N 33 RRS C10 H101 SING N N 34 RRS C10 H102 SING N N 35 RRS C11 C12 SING N N 36 RRS C11 H111 SING N N 37 RRS C11 H112 SING N N 38 RRS C12 N4 SING N N 39 RRS C12 H121 SING N N 40 RRS C12 H122 SING N N 41 RRS N4 C19 SING Y N 42 RRS N4 C21 SING Y N 43 RRS C13 C14 SING N N 44 RRS C13 H131 SING N N 45 RRS C13 H132 SING N N 46 RRS C14 C15 SING N N 47 RRS C14 C16 SING N N 48 RRS C14 H14 SING N N 49 RRS C15 H151 SING N N 50 RRS C15 H152 SING N N 51 RRS C15 H153 SING N N 52 RRS C16 H161 SING N N 53 RRS C16 H162 SING N N 54 RRS C16 H163 SING N N 55 RRS C17 C18 SING N N 56 RRS C17 H171 SING N N 57 RRS C17 H172 SING N N 58 RRS C18 C19 DOUB Y N 59 RRS C18 C20 SING Y N 60 RRS C19 H19 SING N N 61 RRS C20 C21 DOUB Y N 62 RRS C20 C22 SING Y N 63 RRS C21 C23 SING Y N 64 RRS C22 C24 DOUB Y N 65 RRS C22 H22 SING N N 66 RRS C23 C25 DOUB Y N 67 RRS C23 H23 SING N N 68 RRS C24 C25 SING Y N 69 RRS C24 H24 SING N N 70 RRS C25 H25 SING N N 71 # 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 RRS SMILES ACDLabs 10.04 "O=C(NO)CC(C(=O)NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)CC(C)C" RRS SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23" RRS SMILES CACTVS 3.341 "CC(C)C[CH](CC(=O)NO)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23" RRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O" RRS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CC(=O)NO)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O" RRS InChI InChI 1.03 "InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1" RRS InChIKey InChI 1.03 GCBPAPVOMPJQHK-NQIIRXRSSA-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 RRS "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-N~4~-hydroxy-2-(2-methylpropyl)-N~1~-[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RRS "Create component" 1999-07-08 RCSB RRS "Modify descriptor" 2011-06-04 RCSB #