data_1RK
# 
_chem_comp.id                                    1RK 
_chem_comp.name                                  
;6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H33 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-08 
_chem_comp.pdbx_modified_date                    2013-11-22 
_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                        547.599 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1RK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4KJV 
_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 
1RK C29 C29 C 0 1 N N N 27.844 28.045 10.776 1.316  -4.789 1.890  C29 1RK 1  
1RK O28 O28 O 0 1 N N N 27.859 29.448 11.116 1.028  -3.392 1.968  O28 1RK 2  
1RK C27 C27 C 0 1 Y N N 28.505 29.900 12.272 1.978  -2.539 1.505  C27 1RK 3  
1RK C30 C30 C 0 1 Y N N 29.310 29.085 13.090 3.169  -3.050 0.978  C30 1RK 4  
1RK C31 C31 C 0 1 Y N N 29.897 29.591 14.248 4.137  -2.221 0.508  C31 1RK 5  
1RK C32 C32 C 0 1 Y N N 29.708 30.965 14.583 3.946  -0.827 0.548  C32 1RK 6  
1RK C34 C34 C 0 1 Y N N 30.289 31.511 15.738 4.929  0.050  0.069  C34 1RK 7  
1RK C35 C35 C 0 1 Y N N 30.126 32.871 16.120 4.709  1.418  0.124  C35 1RK 8  
1RK C38 C38 C 0 1 N N N 30.732 33.409 17.267 5.740  2.346  -0.379 C38 1RK 9  
1RK O40 O40 O 0 1 N N N 30.387 34.534 17.729 6.777  1.912  -0.838 O40 1RK 10 
1RK O39 O39 O 0 1 N N N 31.611 32.767 17.871 5.530  3.677  -0.329 O39 1RK 11 
1RK C36 C36 C 0 1 Y N N 29.322 33.702 15.321 3.509  1.927  0.654  C36 1RK 12 
1RK C37 C37 C 0 1 Y N N 28.761 33.170 14.164 2.547  1.093  1.123  C37 1RK 13 
1RK C33 C33 C 0 1 Y N N 28.913 31.804 13.771 2.741  -0.301 1.081  C33 1RK 14 
1RK C15 C15 C 0 1 Y N N 28.317 31.292 12.616 1.756  -1.181 1.555  C15 1RK 15 
1RK C14 C14 C 0 1 N N N 27.489 32.120 11.814 0.467  -0.644 2.119  C14 1RK 16 
1RK N13 N13 N 0 1 N N N 28.294 33.162 11.047 -0.473 -0.381 1.026  N13 1RK 17 
1RK C16 C16 C 0 1 N N N 27.932 34.497 11.052 -1.276 -1.366 0.565  C16 1RK 18 
1RK O17 O17 O 0 1 N N N 27.002 34.904 11.804 -1.179 -2.490 1.011  O17 1RK 19 
1RK C12 C12 C 0 1 Y N N 29.451 32.756 10.347 -0.552 0.895  0.451  C12 1RK 20 
1RK C21 C21 C 0 1 Y N N 29.459 31.599 9.554  -0.652 2.023  1.248  C21 1RK 21 
1RK C19 C19 C 0 1 Y N N 30.621 31.230 8.818  -0.722 3.274  0.663  C19 1RK 22 
1RK C20 C20 C 0 1 Y N N 31.771 32.022 8.898  -0.692 3.401  -0.713 C20 1RK 23 
1RK C18 C18 C 0 1 Y N N 31.809 33.169 9.716  -0.594 2.277  -1.514 C18 1RK 24 
1RK C11 C11 C 0 1 Y N N 30.615 33.536 10.415 -0.524 1.021  -0.937 C11 1RK 25 
1RK O10 O10 O 0 1 N N N 30.742 34.684 11.200 -0.434 -0.090 -1.713 O10 1RK 26 
1RK C9  C9  C 0 1 N N N 30.062 35.877 10.773 -1.608 -0.886 -1.853 C9  1RK 27 
1RK C22 C22 C 0 1 N N N 30.834 36.497 9.621  -1.226 -2.263 -2.408 C22 1RK 28 
1RK C23 C23 C 0 1 N N N 32.034 37.280 10.171 -0.614 -2.091 -3.800 C23 1RK 29 
1RK O24 O24 O 0 1 N N N 31.832 38.025 11.349 -1.550 -1.426 -4.651 O24 1RK 30 
1RK C25 C25 C 0 1 N N N 31.390 37.231 12.399 -1.911 -0.116 -4.208 C25 1RK 31 
1RK C26 C26 C 0 1 N N N 29.969 36.783 11.991 -2.572 -0.207 -2.831 C26 1RK 32 
1RK C7  C7  C 0 1 N N S 28.635 35.481 10.201 -2.293 -1.062 -0.505 C7  1RK 33 
1RK N6  N6  N 0 1 N N N 27.728 36.614 9.859  -3.002 0.171  -0.155 N6  1RK 34 
1RK C5  C5  C 0 1 N N N 26.894 36.569 8.808  -4.056 0.128  0.683  C5  1RK 35 
1RK O8  O8  O 0 1 N N N 26.814 35.621 8.013  -4.418 -0.932 1.147  O8  1RK 36 
1RK C3  C3  C 0 1 N N S 25.859 37.730 8.782  -4.786 1.397  1.042  C3  1RK 37 
1RK C4  C4  C 0 1 N N N 24.683 37.385 9.806  -3.816 2.369  1.718  C4  1RK 38 
1RK N1  N1  N 0 1 N N N 25.323 37.914 7.442  -5.887 1.085  1.962  N1  1RK 39 
1RK C2  C2  C 0 1 N N N 26.322 38.371 6.408  -6.946 2.099  1.880  C2  1RK 40 
1RK H1  H1  H 0 1 N N N 27.289 27.901 9.837  1.479  -5.069 0.849  H1  1RK 41 
1RK H2  H2  H 0 1 N N N 28.877 27.687 10.650 2.214  -5.008 2.469  H2  1RK 42 
1RK H3  H3  H 0 1 N N N 27.355 27.478 11.582 0.477  -5.357 2.292  H3  1RK 43 
1RK H4  H4  H 0 1 N N N 29.475 28.053 12.816 3.321  -4.119 0.944  H4  1RK 44 
1RK H5  H5  H 0 1 N N N 30.489 28.950 14.885 5.051  -2.630 0.104  H5  1RK 45 
1RK H6  H6  H 0 1 N N N 30.888 30.868 16.366 5.852  -0.337 -0.339 H6  1RK 46 
1RK H7  H7  H 0 1 N N N 31.898 33.260 18.631 6.234  4.245  -0.669 H7  1RK 47 
1RK H8  H8  H 0 1 N N N 29.144 34.730 15.599 3.352  2.995  0.689  H8  1RK 48 
1RK H9  H9  H 0 1 N N N 28.180 33.823 13.530 1.631  1.498  1.527  H9  1RK 49 
1RK H10 H10 H 0 1 N N N 26.768 32.637 12.464 0.035  -1.376 2.801  H10 1RK 50 
1RK H11 H11 H 0 1 N N N 26.947 31.489 11.094 0.664  0.283  2.658  H11 1RK 51 
1RK H12 H12 H 0 1 N N N 28.575 30.981 9.501  -0.676 1.926  2.323  H12 1RK 52 
1RK H13 H13 H 0 1 N N N 30.614 30.343 8.201  -0.799 4.155  1.284  H13 1RK 53 
1RK H14 H14 H 0 1 N N N 32.644 31.750 8.324  -0.746 4.380  -1.164 H14 1RK 54 
1RK H15 H15 H 0 1 N N N 32.712 33.754 9.813  -0.572 2.381  -2.589 H15 1RK 55 
1RK H16 H16 H 0 1 N N N 30.175 37.179 9.064  -0.498 -2.733 -1.746 H16 1RK 56 
1RK H17 H17 H 0 1 N N N 31.191 35.702 8.950  -2.116 -2.888 -2.475 H17 1RK 57 
1RK H18 H18 H 0 1 N N N 32.838 36.556 10.371 0.296  -1.496 -3.727 H18 1RK 58 
1RK H19 H19 H 0 1 N N N 32.359 37.981 9.388  -0.376 -3.070 -4.216 H19 1RK 59 
1RK H20 H20 H 0 1 N N N 32.048 36.359 12.528 -1.016 0.504  -4.141 H20 1RK 60 
1RK H21 H21 H 0 1 N N N 31.359 37.809 13.334 -2.608 0.328  -4.918 H21 1RK 61 
1RK H22 H22 H 0 1 N N N 29.360 37.666 11.747 -3.488 -0.794 -2.906 H22 1RK 62 
1RK H23 H23 H 0 1 N N N 29.503 36.235 12.823 -2.809 0.795  -2.474 H23 1RK 63 
1RK H24 H24 H 0 1 N N N 28.844 34.966 9.252  -3.007 -1.882 -0.567 H24 1RK 64 
1RK H25 H25 H 0 1 N N N 27.741 37.434 10.431 -2.712 1.019  -0.527 H25 1RK 65 
1RK H26 H26 H 0 1 N N N 26.353 38.652 9.122  -5.187 1.854  0.137  H26 1RK 66 
1RK H27 H27 H 0 1 N N N 25.102 37.249 10.814 -4.344 3.286  1.978  H27 1RK 67 
1RK H28 H28 H 0 1 N N N 23.955 38.210 9.820  -3.415 1.911  2.622  H28 1RK 68 
1RK H29 H29 H 0 1 N N N 24.181 36.459 9.489  -2.999 2.600  1.035  H29 1RK 69 
1RK H30 H30 H 0 1 N N N 24.594 38.597 7.491  -5.551 0.989  2.909  H30 1RK 70 
1RK H32 H32 H 0 1 N N N 25.820 38.479 5.435  -6.536 3.075  2.144  H32 1RK 71 
1RK H33 H33 H 0 1 N N N 26.747 39.339 6.711  -7.339 2.133  0.864  H33 1RK 72 
1RK H34 H34 H 0 1 N N N 27.128 37.627 6.324  -7.749 1.844  2.571  H34 1RK 73 
# 
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 
1RK C2  N1  SING N N 1  
1RK N1  C3  SING N N 2  
1RK O8  C5  DOUB N N 3  
1RK C3  C5  SING N N 4  
1RK C3  C4  SING N N 5  
1RK C5  N6  SING N N 6  
1RK C19 C20 DOUB Y N 7  
1RK C19 C21 SING Y N 8  
1RK C20 C18 SING Y N 9  
1RK C21 C12 DOUB Y N 10 
1RK C22 C23 SING N N 11 
1RK C22 C9  SING N N 12 
1RK C18 C11 DOUB Y N 13 
1RK N6  C7  SING N N 14 
1RK C23 O24 SING N N 15 
1RK C7  C9  SING N N 16 
1RK C7  C16 SING N N 17 
1RK C12 C11 SING Y N 18 
1RK C12 N13 SING N N 19 
1RK C11 O10 SING N N 20 
1RK C9  O10 SING N N 21 
1RK C9  C26 SING N N 22 
1RK C29 O28 SING N N 23 
1RK N13 C16 SING N N 24 
1RK N13 C14 SING N N 25 
1RK C16 O17 DOUB N N 26 
1RK O28 C27 SING N N 27 
1RK O24 C25 SING N N 28 
1RK C14 C15 SING N N 29 
1RK C26 C25 SING N N 30 
1RK C27 C15 DOUB Y N 31 
1RK C27 C30 SING Y N 32 
1RK C15 C33 SING Y N 33 
1RK C30 C31 DOUB Y N 34 
1RK C33 C37 DOUB Y N 35 
1RK C33 C32 SING Y N 36 
1RK C37 C36 SING Y N 37 
1RK C31 C32 SING Y N 38 
1RK C32 C34 DOUB Y N 39 
1RK C36 C35 DOUB Y N 40 
1RK C34 C35 SING Y N 41 
1RK C35 C38 SING N N 42 
1RK C38 O40 DOUB N N 43 
1RK C38 O39 SING N N 44 
1RK C29 H1  SING N N 45 
1RK C29 H2  SING N N 46 
1RK C29 H3  SING N N 47 
1RK C30 H4  SING N N 48 
1RK C31 H5  SING N N 49 
1RK C34 H6  SING N N 50 
1RK O39 H7  SING N N 51 
1RK C36 H8  SING N N 52 
1RK C37 H9  SING N N 53 
1RK C14 H10 SING N N 54 
1RK C14 H11 SING N N 55 
1RK C21 H12 SING N N 56 
1RK C19 H13 SING N N 57 
1RK C20 H14 SING N N 58 
1RK C18 H15 SING N N 59 
1RK C22 H16 SING N N 60 
1RK C22 H17 SING N N 61 
1RK C23 H18 SING N N 62 
1RK C23 H19 SING N N 63 
1RK C25 H20 SING N N 64 
1RK C25 H21 SING N N 65 
1RK C26 H22 SING N N 66 
1RK C26 H23 SING N N 67 
1RK C7  H24 SING N N 68 
1RK N6  H25 SING N N 69 
1RK C3  H26 SING N N 70 
1RK C4  H27 SING N N 71 
1RK C4  H28 SING N N 72 
1RK C4  H29 SING N N 73 
1RK N1  H30 SING N N 74 
1RK C2  H32 SING N N 75 
1RK C2  H33 SING N N 76 
1RK C2  H34 SING N N 77 
# 
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 
1RK SMILES           ACDLabs              12.01 "O=C(O)c1ccc2c(c1)ccc(OC)c2CN3c5c(OC4(C(C3=O)NC(=O)C(NC)C)CCOCC4)cccc5" 
1RK InChI            InChI                1.03  
"InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1" 
1RK InChIKey         InChI                1.03  PXBQMHIHZVFKSD-HFJWLAOPSA-N 
1RK SMILES_CANONICAL CACTVS               3.370 "CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5" 
1RK SMILES           CACTVS               3.370 "CN[CH](C)C(=O)N[CH]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5" 
1RK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H]1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC" 
1RK SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC" 
# 
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 
1RK "SYSTEMATIC NAME" ACDLabs              12.01 
;6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
;
1RK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxidanylidene-spiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1RK "Create component" 2013-05-08 RCSB 
1RK "Initial release"  2013-11-27 RCSB 
#