data_RSS
# 
_chem_comp.id                                    RSS 
_chem_comp.name                                  "5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H35 N3 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                        441.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RSS 
_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        1MMP 
_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 
RSS C1   C1   C 0 1 N N N 11.558 44.791 66.389 -3.211 1.188  3.011  C1   RSS 1  
RSS O1   O1   O 0 1 N N N 11.945 44.472 65.146 -2.580 2.039  3.593  O1   RSS 2  
RSS O2   O2   O 0 1 N N N 12.269 45.663 66.892 -4.545 1.293  2.911  O2   RSS 3  
RSS C2   C2   C 0 1 N N N 10.333 44.236 67.036 -2.500 0.010  2.397  C2   RSS 4  
RSS C3   C3   C 0 1 N N R 9.313  45.360 67.176 -1.020 0.051  2.782  C3   RSS 5  
RSS C4   C4   C 0 1 N N N 8.384  44.948 68.314 -0.277 -1.029 2.038  C4   RSS 6  
RSS O3   O3   O 0 1 N N N 7.643  43.960 68.223 0.306  -1.896 2.652  O3   RSS 7  
RSS N2   N2   N 0 1 N N N 8.442  45.672 69.430 -0.263 -1.031 0.690  N2   RSS 8  
RSS C5   C5   C 0 1 N N S 7.625  45.385 70.603 0.457  -2.080 -0.032 C5   RSS 9  
RSS C6   C6   C 0 1 N N N 6.276  46.030 70.531 1.883  -1.662 -0.272 C6   RSS 10 
RSS O4   O4   O 0 1 N N N 6.186  47.219 70.210 2.491  -2.096 -1.231 O4   RSS 11 
RSS N3   N3   N 0 1 N N N 5.237  45.276 70.875 2.488  -0.801 0.594  N3   RSS 12 
RSS C7   C7   C 0 1 N N N 3.844  45.764 70.924 3.820  -0.302 0.184  C7   RSS 13 
RSS C8   C8   C 0 1 N N N 3.034  44.792 71.846 3.826  1.223  0.306  C8   RSS 14 
RSS C9   C9   C 0 1 N N N 3.564  44.645 73.299 3.862  1.852  -1.086 C9   RSS 15 
RSS C10  C10  C 0 1 N N N 3.442  45.907 74.187 2.477  2.397  -1.444 C10  RSS 16 
RSS C11  C11  C 0 1 N N N 3.997  45.694 75.613 2.199  2.146  -2.927 C11  RSS 17 
RSS C12  C12  C 0 1 N N N 5.393  46.294 75.925 0.697  2.246  -3.196 C12  RSS 18 
RSS N4   N4   N 0 1 Y N N 6.389  45.752 74.985 0.072  0.933  -3.019 N4   RSS 19 
RSS C13  C13  C 0 1 N N N 8.526  45.591 65.884 -0.878 -0.177 4.288  C13  RSS 20 
RSS C14  C14  C 0 1 N N N 7.486  46.731 65.928 0.471  0.366  4.761  C14  RSS 21 
RSS C15  C15  C 0 1 N N N 8.143  48.102 66.157 0.537  0.305  6.289  C15  RSS 22 
RSS C16  C16  C 0 1 N N N 6.701  46.678 64.619 1.598  -0.480 4.168  C16  RSS 23 
RSS C17  C17  C 0 1 N N N 8.383  45.887 71.846 -0.233 -2.350 -1.368 C17  RSS 24 
RSS C18  C18  C 0 1 Y N N 7.694  45.541 73.108 -0.322 -1.089 -2.186 C18  RSS 25 
RSS C19  C19  C 0 1 Y N N 6.856  46.374 73.859 0.473  -0.012 -2.115 C19  RSS 26 
RSS C20  C20  C 0 1 Y N N 7.732  44.331 73.839 -1.313 -0.812 -3.233 C20  RSS 27 
RSS C21  C21  C 0 1 Y N N 6.914  44.499 74.999 -1.007 0.465  -3.733 C21  RSS 28 
RSS C22  C22  C 0 1 Y N N 8.388  43.124 73.610 -2.389 -1.528 -3.759 C22  RSS 29 
RSS C23  C23  C 0 1 Y N N 6.759  43.462 75.920 -1.774 0.993  -4.767 C23  RSS 30 
RSS C24  C24  C 0 1 Y N N 8.229  42.101 74.537 -3.133 -0.988 -4.770 C24  RSS 31 
RSS C25  C25  C 0 1 Y N N 7.422  42.271 75.680 -2.827 0.266  -5.277 C25  RSS 32 
RSS HO2  HO2  H 0 1 N N N 11.994 45.889 67.773 -5.002 2.049  3.306  HO2  RSS 33 
RSS H21  1H2  H 0 1 N N N 9.924  43.351 66.493 -2.594 0.054  1.312  H21  RSS 34 
RSS H22A 2H2  H 0 0 N N N 10.551 43.731 68.006 -2.945 -0.914 2.763  H22A RSS 35 
RSS H3   H3   H 0 1 N N N 9.825  46.326 67.390 -0.603 1.023  2.521  H3   RSS 36 
RSS HN2  HN2  H 0 1 N N N 9.108  46.442 69.386 -0.731 -0.337 0.199  HN2  RSS 37 
RSS H5   H5   H 0 1 N N N 7.450  44.285 70.655 0.449  -2.995 0.566  H5   RSS 38 
RSS HN3  HN3  H 0 1 N N N 5.509  44.319 71.102 2.084  -0.533 1.436  HN3  RSS 39 
RSS H71  1H7  H 0 1 N N N 3.768  46.829 71.243 4.023  -0.588 -0.845 H71  RSS 40 
RSS H72  2H7  H 0 1 N N N 3.389  45.882 69.912 4.584  -0.722 0.838  H72  RSS 41 
RSS H81  1H8  H 0 1 N N N 1.959  45.088 71.861 4.705  1.537  0.869  H81  RSS 42 
RSS H82  2H8  H 0 1 N N N 2.956  43.788 71.366 2.927  1.548  0.831  H82  RSS 43 
RSS H91  1H9  H 0 1 N N N 3.070  43.778 73.798 4.159  1.103  -1.820 H91  RSS 44 
RSS H92  2H9  H 0 1 N N N 4.620  44.290 73.284 4.584  2.671  -1.095 H92  RSS 45 
RSS H101 1H10 H 0 0 N N N 3.923  46.786 73.698 2.448  3.469  -1.246 H101 RSS 46 
RSS H102 2H10 H 0 0 N N N 2.388  46.271 74.219 1.721  1.899  -0.839 H102 RSS 47 
RSS H111 1H11 H 0 0 N N N 3.257  46.067 76.358 2.553  1.153  -3.202 H111 RSS 48 
RSS H112 2H11 H 0 0 N N N 3.999  44.604 75.851 2.723  2.894  -3.524 H112 RSS 49 
RSS H121 1H12 H 0 0 N N N 5.379  47.408 75.925 0.534  2.590  -4.218 H121 RSS 50 
RSS H122 2H12 H 0 0 N N N 5.689  46.135 76.988 0.249  2.957  -2.501 H122 RSS 51 
RSS H131 1H13 H 0 0 N N N 9.229  45.750 65.033 -0.934 -1.245 4.500  H131 RSS 52 
RSS H132 2H13 H 0 0 N N N 8.036  44.642 65.561 -1.682 0.340  4.811  H132 RSS 53 
RSS H14  H14  H 0 1 N N N 6.796  46.591 66.793 0.581  1.399  4.433  H14  RSS 54 
RSS H151 1H15 H 0 0 N N N 7.391  48.925 66.188 1.498  0.693  6.626  H151 RSS 55 
RSS H152 2H15 H 0 0 N N N 8.778  48.098 67.073 -0.265 0.909  6.712  H152 RSS 56 
RSS H153 3H15 H 0 0 N N N 8.932  48.304 65.396 0.426  -0.727 6.617  H153 RSS 57 
RSS H161 1H16 H 0 0 N N N 5.949  47.501 64.650 1.419  -1.532 4.391  H161 RSS 58 
RSS H162 2H16 H 0 0 N N N 7.354  46.717 63.716 1.630  -0.338 3.088  H162 RSS 59 
RSS H163 3H16 H 0 0 N N N 6.245  45.679 64.423 2.550  -0.174 4.603  H163 RSS 60 
RSS H171 1H17 H 0 0 N N N 9.435  45.519 71.849 0.328  -3.103 -1.923 H171 RSS 61 
RSS H172 2H17 H 0 0 N N N 8.576  46.983 71.782 -1.241 -2.728 -1.182 H172 RSS 62 
RSS H19  H19  H 0 1 N N N 6.591  47.411 73.591 1.314  0.103  -1.448 H19  RSS 63 
RSS H22  H22  H 0 1 N N N 9.018  42.981 72.716 -2.633 -2.505 -3.368 H22  RSS 64 
RSS H23  H23  H 0 1 N N N 6.127  43.580 76.816 -1.542 1.967  -5.171 H23  RSS 65 
RSS H24  H24  H 0 1 N N N 8.748  41.143 74.363 -3.967 -1.542 -5.177 H24  RSS 66 
RSS H25  H25  H 0 1 N N N 7.306  41.449 76.406 -3.421 0.677  -6.081 H25  RSS 67 
# 
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 
RSS C1  O1   DOUB N N 1  
RSS C1  O2   SING N N 2  
RSS C1  C2   SING N N 3  
RSS O2  HO2  SING N N 4  
RSS C2  C3   SING N N 5  
RSS C2  H21  SING N N 6  
RSS C2  H22A SING N N 7  
RSS C3  C4   SING N N 8  
RSS C3  C13  SING N N 9  
RSS C3  H3   SING N N 10 
RSS C4  O3   DOUB N N 11 
RSS C4  N2   SING N N 12 
RSS N2  C5   SING N N 13 
RSS N2  HN2  SING N N 14 
RSS C5  C6   SING N N 15 
RSS C5  C17  SING N N 16 
RSS C5  H5   SING N N 17 
RSS C6  O4   DOUB N N 18 
RSS C6  N3   SING N N 19 
RSS N3  C7   SING N N 20 
RSS N3  HN3  SING N N 21 
RSS C7  C8   SING N N 22 
RSS C7  H71  SING N N 23 
RSS C7  H72  SING N N 24 
RSS C8  C9   SING N N 25 
RSS C8  H81  SING N N 26 
RSS C8  H82  SING N N 27 
RSS C9  C10  SING N N 28 
RSS C9  H91  SING N N 29 
RSS C9  H92  SING N N 30 
RSS C10 C11  SING N N 31 
RSS C10 H101 SING N N 32 
RSS C10 H102 SING N N 33 
RSS C11 C12  SING N N 34 
RSS C11 H111 SING N N 35 
RSS C11 H112 SING N N 36 
RSS C12 N4   SING N N 37 
RSS C12 H121 SING N N 38 
RSS C12 H122 SING N N 39 
RSS N4  C19  SING Y N 40 
RSS N4  C21  SING Y N 41 
RSS C13 C14  SING N N 42 
RSS C13 H131 SING N N 43 
RSS C13 H132 SING N N 44 
RSS C14 C15  SING N N 45 
RSS C14 C16  SING N N 46 
RSS C14 H14  SING N N 47 
RSS C15 H151 SING N N 48 
RSS C15 H152 SING N N 49 
RSS C15 H153 SING N N 50 
RSS C16 H161 SING N N 51 
RSS C16 H162 SING N N 52 
RSS C16 H163 SING N N 53 
RSS C17 C18  SING N N 54 
RSS C17 H171 SING N N 55 
RSS C17 H172 SING N N 56 
RSS C18 C19  DOUB Y N 57 
RSS C18 C20  SING Y N 58 
RSS C19 H19  SING N N 59 
RSS C20 C21  DOUB Y N 60 
RSS C20 C22  SING Y N 61 
RSS C21 C23  SING Y N 62 
RSS C22 C24  DOUB Y N 63 
RSS C22 H22  SING N N 64 
RSS C23 C25  DOUB Y N 65 
RSS C23 H23  SING N N 66 
RSS C24 C25  SING Y N 67 
RSS C24 H24  SING N N 68 
RSS C25 H25  SING N N 69 
# 
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 
RSS SMILES           ACDLabs              10.04 O=C(O)CC(C(=O)NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)CC(C)C 
RSS InChI            InChI                1.02b 
InChI=1/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1/f/h26-27,29H 
RSS InChIKey         InChI                1.02b AKWKBACKRMYPRV-BKCYZSFSDG 
RSS SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](CC(O)=O)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23 
RSS SMILES           CACTVS               3.341 CC(C)C[CH](CC(O)=O)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23 
RSS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O 
RSS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(CC(=O)O)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O 
# 
_pdbx_chem_comp_identifier.comp_id           RSS 
_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        "(3R)-5-methyl-3-{[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]carbamoyl}hexanoic acid" 
# 
