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                    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                        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 InChI            InChI                1.02b 
InChI=1/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/f/h26-28H 
RRS InChIKey         InChI                1.02b GCBPAPVOMPJQHK-ZUXMXYCLDR 
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 
# 
_pdbx_chem_comp_identifier.comp_id           RRS 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        (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 
# 
