data_NH1
# 
_chem_comp.id                                    NH1 
_chem_comp.name                                  3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H37 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-26 
_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                        495.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NH1 
_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        1OS5 
_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 
NH1 O4  O4  O 0 1 N N N 41.692 11.198 61.021 2.218  -0.032 8.686  O4  NH1 1  
NH1 C23 C23 C 0 1 Y N N 41.683 11.968 59.880 1.885  0.070  7.372  C23 NH1 2  
NH1 C20 C20 C 0 1 Y N N 42.890 12.325 59.275 2.084  -1.004 6.519  C20 NH1 3  
NH1 C17 C17 C 0 1 Y N N 42.887 13.143 58.140 1.745  -0.897 5.184  C17 NH1 4  
NH1 C29 C29 C 0 1 Y N N 41.677 13.605 57.614 1.207  0.279  4.698  C29 NH1 5  
NH1 C14 C14 C 0 1 Y N N 40.470 13.240 58.227 1.013  1.355  5.546  C14 NH1 6  
NH1 C25 C25 C 0 1 Y N N 40.470 12.423 59.360 1.346  1.251  6.883  C25 NH1 7  
NH1 C8  C8  C 0 1 N N N 41.675 14.466 56.412 0.838  0.393  3.242  C8  NH1 8  
NH1 C7  C7  C 0 1 N N N 41.387 13.691 55.111 -0.612 -0.049 3.047  C7  NH1 9  
NH1 C3  C3  C 0 1 N N S 41.091 14.611 53.891 -0.987 0.065  1.569  C3  NH1 10 
NH1 O2  O2  O 0 1 N N N 40.814 13.705 52.765 -0.125 -0.769 0.792  O2  NH1 11 
NH1 C1  C1  C 0 1 N N N 41.836 12.963 52.250 -0.639 -0.789 -0.458 C1  NH1 12 
NH1 O1  O1  O 0 1 N N N 41.665 11.929 51.595 -0.835 -1.846 -1.027 O1  NH1 13 
NH1 C6  C6  C 0 1 N N N 43.236 13.435 52.524 -0.948 0.481  -1.121 C6  NH1 14 
NH1 S1  S1  S 0 1 N N N 44.628 12.469 52.019 -1.195 0.543  -2.865 S1  NH1 15 
NH1 C21 C21 C 0 1 Y N N 45.190 13.212 50.517 0.433  0.162  -3.418 C21 NH1 16 
NH1 C24 C24 C 0 1 Y N N 44.196 13.739 49.693 1.471  0.053  -2.501 C24 NH1 17 
NH1 C12 C12 C 0 1 Y N N 44.525 14.318 48.478 2.747  -0.244 -2.936 C12 NH1 18 
NH1 C2  C2  C 0 1 Y N N 45.865 14.404 48.083 2.994  -0.430 -4.289 C2  NH1 19 
NH1 N1  N1  N 0 1 N N N 46.187 14.938 46.907 4.289  -0.732 -4.729 N1  NH1 20 
NH1 C15 C15 C 0 1 Y N N 46.866 13.881 48.901 1.956  -0.326 -5.206 C15 NH1 21 
NH1 C18 C18 C 0 1 Y N N 46.559 13.299 50.137 0.680  -0.028 -4.773 C18 NH1 22 
NH1 C26 C26 C 0 1 N N N 47.676 12.814 51.001 -0.445 0.089  -5.768 C26 NH1 23 
NH1 C10 C10 C 0 1 N N N 47.692 13.593 52.330 0.091  -0.165 -7.178 C10 NH1 24 
NH1 C27 C27 C 0 1 N N N 49.039 13.036 50.313 -1.526 -0.943 -5.440 C27 NH1 25 
NH1 C9  C9  C 0 1 N N N 47.543 11.317 51.309 -1.044 1.495  -5.696 C9  NH1 26 
NH1 C11 C11 C 0 1 N N N 43.468 14.926 47.668 3.873  -0.362 -1.941 C11 NH1 27 
NH1 C5  C5  C 0 1 N N N 43.434 14.610 53.160 -1.045 1.603  -0.375 C5  NH1 28 
NH1 O3  O3  O 0 1 N N N 44.679 15.072 53.310 -1.329 2.788  -0.958 O3  NH1 29 
NH1 C4  C4  C 0 1 N N N 42.282 15.539 53.490 -0.834 1.519  1.116  C4  NH1 30 
NH1 C22 C22 C 0 1 N N N 39.838 15.510 54.121 -2.438 -0.378 1.374  C22 NH1 31 
NH1 C13 C13 C 0 1 N N N 38.588 14.794 54.673 -2.637 -1.834 1.866  C13 NH1 32 
NH1 C28 C28 C 0 1 N N N 37.383 15.610 54.161 -4.144 -1.923 2.185  C28 NH1 33 
NH1 C16 C16 C 0 1 N N N 37.897 16.573 53.053 -4.621 -0.485 2.459  C16 NH1 34 
NH1 C19 C19 C 0 1 N N N 39.383 16.261 52.848 -3.387 0.426  2.297  C19 NH1 35 
NH1 H37 H37 H 0 1 N N N 40.794 11.124 61.356 3.137  0.256  8.765  H37 NH1 36 
NH1 H35 H35 H 0 1 N N N 43.827 11.997 59.701 2.503  -1.925 6.898  H35 NH1 37 
NH1 H34 H34 H 0 1 N N N 43.819 13.380 57.645 1.899  -1.734 4.519  H34 NH1 38 
NH1 H33 H33 H 0 1 N N N 39.533 13.571 57.806 0.594  2.274  5.164  H33 NH1 39 
NH1 H36 H36 H 0 1 N N N 39.539 12.189 59.861 1.190  2.089  7.545  H36 NH1 40 
NH1 H6  H6  H 0 1 N N N 40.921 15.242 56.540 1.495  -0.243 2.650  H6  NH1 41 
NH1 H7  H7  H 0 1 N N N 42.652 14.939 56.323 0.948  1.429  2.919  H7  NH1 42 
NH1 H4  H4  H 0 1 N N N 42.254 13.076 54.876 -1.269 0.587  3.640  H4  NH1 43 
NH1 H5  H5  H 0 1 N N N 40.532 13.029 55.268 -0.722 -1.085 3.370  H5  NH1 44 
NH1 H9  H9  H 0 1 N N N 43.155 13.670 49.989 1.279  0.201  -1.449 H9  NH1 45 
NH1 H13 H13 H 0 1 N N N 47.129 15.000 46.624 4.460  -0.869 -5.674 H13 NH1 46 
NH1 H14 H14 H 0 1 N N N 45.491 15.142 46.250 5.014  -0.804 -4.089 H14 NH1 47 
NH1 H8  H8  H 0 1 N N N 47.893 13.950 48.581 2.148  -0.475 -6.258 H8  NH1 48 
NH1 H15 H15 H 0 1 N N N 48.639 13.408 52.836 -0.722 -0.080 -7.897 H15 NH1 49 
NH1 H16 H16 H 0 1 N N N 46.871 13.253 52.954 0.861  0.570  -7.411 H16 NH1 50 
NH1 H17 H17 H 0 1 N N N 47.590 14.659 52.129 0.518  -1.166 -7.229 H17 NH1 51 
NH1 H18 H18 H 0 1 N N N 49.823 12.633 50.947 -1.099 -1.944 -5.491 H18 NH1 52 
NH1 H19 H19 H 0 1 N N N 49.205 14.101 50.161 -1.908 -0.761 -4.435 H19 NH1 53 
NH1 H20 H20 H 0 1 N N N 49.056 12.522 49.348 -2.340 -0.858 -6.159 H20 NH1 54 
NH1 H21 H21 H 0 1 N N N 48.494 10.943 51.693 -0.274 2.230  -5.930 H21 NH1 55 
NH1 H22 H22 H 0 1 N N N 47.286 10.772 50.396 -1.858 1.580  -6.416 H22 NH1 56 
NH1 H23 H23 H 0 1 N N N 46.769 11.175 52.056 -1.427 1.676  -4.692 H23 NH1 57 
NH1 H10 H10 H 0 1 N N N 42.510 14.755 48.148 3.946  -1.393 -1.595 H10 NH1 58 
NH1 H11 H11 H 0 1 N N N 43.480 14.471 46.682 4.810  -0.071 -2.416 H11 NH1 59 
NH1 H12 H12 H 0 1 N N N 43.651 15.995 47.585 3.678  0.292  -1.092 H12 NH1 60 
NH1 H3  H3  H 0 1 N N N 45.293 14.376 53.044 -1.503 2.605  -1.892 H3  NH1 61 
NH1 H1  H1  H 0 1 N N N 42.020 16.126 52.609 0.166  1.873  1.362  H1  NH1 62 
NH1 H2  H2  H 0 1 N N N 42.534 16.207 54.311 -1.575 2.138  1.623  H2  NH1 63 
NH1 H32 H32 H 0 1 N N N 40.119 16.265 54.849 -2.735 -0.279 0.330  H32 NH1 64 
NH1 H24 H24 H 0 1 N N N 38.539 13.769 54.308 -2.046 -2.018 2.763  H24 NH1 65 
NH1 H25 H25 H 0 1 N N N 38.603 14.794 55.764 -2.371 -2.541 1.080  H25 NH1 66 
NH1 H26 H26 H 0 1 N N N 36.961 16.191 54.980 -4.303 -2.543 3.067  H26 NH1 67 
NH1 H27 H27 H 0 1 N N N 36.621 14.944 53.753 -4.682 -2.339 1.333  H27 NH1 68 
NH1 H28 H28 H 0 1 N N N 37.786 17.605 53.380 -5.011 -0.409 3.474  H28 NH1 69 
NH1 H29 H29 H 0 1 N N N 37.342 16.423 52.127 -5.390 -0.204 1.740  H29 NH1 70 
NH1 H30 H30 H 0 1 N N N 39.951 17.184 52.731 -2.917 0.607  3.263  H30 NH1 71 
NH1 H31 H31 H 0 1 N N N 39.521 15.631 51.969 -3.669 1.368  1.826  H31 NH1 72 
# 
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 
NH1 O4  C23 SING N N 1  
NH1 O4  H37 SING N N 2  
NH1 C23 C20 DOUB Y N 3  
NH1 C23 C25 SING Y N 4  
NH1 C20 C17 SING Y N 5  
NH1 C20 H35 SING N N 6  
NH1 C17 C29 DOUB Y N 7  
NH1 C17 H34 SING N N 8  
NH1 C29 C14 SING Y N 9  
NH1 C29 C8  SING N N 10 
NH1 C14 C25 DOUB Y N 11 
NH1 C14 H33 SING N N 12 
NH1 C25 H36 SING N N 13 
NH1 C8  C7  SING N N 14 
NH1 C8  H6  SING N N 15 
NH1 C8  H7  SING N N 16 
NH1 C7  C3  SING N N 17 
NH1 C7  H4  SING N N 18 
NH1 C7  H5  SING N N 19 
NH1 C3  O2  SING N N 20 
NH1 C3  C4  SING N N 21 
NH1 C3  C22 SING N N 22 
NH1 O2  C1  SING N N 23 
NH1 C1  O1  DOUB N N 24 
NH1 C1  C6  SING N N 25 
NH1 C6  S1  SING N N 26 
NH1 C6  C5  DOUB N N 27 
NH1 S1  C21 SING N N 28 
NH1 C21 C24 DOUB Y N 29 
NH1 C21 C18 SING Y N 30 
NH1 C24 C12 SING Y N 31 
NH1 C24 H9  SING N N 32 
NH1 C12 C2  DOUB Y N 33 
NH1 C12 C11 SING N N 34 
NH1 C2  N1  SING N N 35 
NH1 C2  C15 SING Y N 36 
NH1 N1  H13 SING N N 37 
NH1 N1  H14 SING N N 38 
NH1 C15 C18 DOUB Y N 39 
NH1 C15 H8  SING N N 40 
NH1 C18 C26 SING N N 41 
NH1 C26 C10 SING N N 42 
NH1 C26 C27 SING N N 43 
NH1 C26 C9  SING N N 44 
NH1 C10 H15 SING N N 45 
NH1 C10 H16 SING N N 46 
NH1 C10 H17 SING N N 47 
NH1 C27 H18 SING N N 48 
NH1 C27 H19 SING N N 49 
NH1 C27 H20 SING N N 50 
NH1 C9  H21 SING N N 51 
NH1 C9  H22 SING N N 52 
NH1 C9  H23 SING N N 53 
NH1 C11 H10 SING N N 54 
NH1 C11 H11 SING N N 55 
NH1 C11 H12 SING N N 56 
NH1 C5  O3  SING N N 57 
NH1 C5  C4  SING N N 58 
NH1 O3  H3  SING N N 59 
NH1 C4  H1  SING N N 60 
NH1 C4  H2  SING N N 61 
NH1 C22 C13 SING N N 62 
NH1 C22 C19 SING N N 63 
NH1 C22 H32 SING N N 64 
NH1 C13 C28 SING N N 65 
NH1 C13 H24 SING N N 66 
NH1 C13 H25 SING N N 67 
NH1 C28 C16 SING N N 68 
NH1 C28 H26 SING N N 69 
NH1 C28 H27 SING N N 70 
NH1 C16 C19 SING N N 71 
NH1 C16 H28 SING N N 72 
NH1 C16 H29 SING N N 73 
NH1 C19 H30 SING N N 74 
NH1 C19 H31 SING N N 75 
# 
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 
NH1 SMILES           ACDLabs              10.04 O=C3OC(C1CCCC1)(CC(O)=C3Sc2cc(c(N)cc2C(C)(C)C)C)CCc4ccc(O)cc4                                                                                                                            
NH1 InChI            InChI                1.02b InChI=1/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1 
NH1 InChIKey         InChI                1.02b ZEBFKFGJWHOOST-LJAQVGFWBN                                                                                                                                                                
NH1 SMILES_CANONICAL CACTVS               3.341 Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C                                                                                                                         
NH1 SMILES           CACTVS               3.341 Cc1cc(SC2=C(O)C[C](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C                                                                                                                          
NH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(cc1N)C(C)(C)C)SC2=C(C[C@@](OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O                                                                                                                        
NH1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(cc1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O                                                                                                                            
# 
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 
NH1 "SYSTEMATIC NAME" ACDLabs              10.04 (6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one 
NH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6S)-3-(4-amino-2-tert-butyl-5-methyl-phenyl)sulfanyl-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5H-pyran-2-one              
# 
