data_R37
# 
_chem_comp.id                                    R37 
_chem_comp.name                                  3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H41 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-10 
_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                        531.686 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R37 
_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        1LF2 
_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 
R37 C    C    C 0 1 Y N N 34.144 28.637 9.360  5.563  2.436  0.347  C    R37 1  
R37 C8   C8   C 0 1 Y N N 34.455 29.842 9.950  4.956  1.817  -0.736 C8   R37 2  
R37 C9   C9   C 0 1 Y N N 35.777 30.319 9.897  4.933  2.450  -1.970 C9   R37 3  
R37 C10  C10  C 0 1 Y N N 36.760 29.567 9.249  5.504  3.700  -2.115 C10  R37 4  
R37 C13  C13  C 0 1 Y N N 36.442 28.360 8.664  6.108  4.314  -1.034 C13  R37 5  
R37 C14  C14  C 0 1 Y N N 35.142 27.894 8.715  6.138  3.683  0.196  C14  R37 6  
R37 C3   C3   C 0 1 N N N 36.113 31.683 10.471 4.274  1.781  -3.149 C3   R37 7  
R37 C2   C2   C 0 1 N N N 32.713 28.132 9.404  5.596  1.748  1.688  C2   R37 8  
R37 C16  C16  C 0 1 Y N N 30.551 37.726 14.513 -5.469 0.857  0.570  C16  R37 9  
R37 C26  C26  C 0 1 Y N N 30.879 37.905 15.868 -6.834 0.781  0.863  C26  R37 10 
R37 C27  C27  C 0 1 Y N N 30.211 38.870 16.654 -7.432 1.770  1.610  C27  R37 11 
R37 C28  C28  C 0 1 Y N N 29.211 39.663 16.089 -6.679 2.845  2.073  C28  R37 12 
R37 C29  C29  C 0 1 Y N N 28.881 39.487 14.741 -5.320 2.924  1.783  C29  R37 13 
R37 N1   N1   N 0 1 N N N 28.502 40.712 16.906 -7.286 3.843  2.828  N1   R37 14 
R37 C30  C30  C 0 1 Y N N 29.545 38.536 13.967 -4.715 1.935  1.042  C30  R37 15 
R37 O1   O1   O 0 1 N N N 33.389 30.506 10.552 4.390  0.590  -0.589 O1   R37 16 
R37 C34  C34  C 0 1 N N N 32.618 31.424 9.839  3.028  0.806  -0.215 C34  R37 17 
R37 C25  C25  C 0 1 N N N 31.851 32.374 10.784 2.340  -0.523 -0.036 C25  R37 18 
R37 O26  O26  O 0 1 N N N 31.374 33.438 10.364 2.955  -1.553 -0.212 O26  R37 19 
R37 N16  N16  N 0 1 N N N 31.752 31.997 12.062 1.041  -0.566 0.320  N16  R37 20 
R37 C15  C15  C 0 1 N N S 31.478 32.795 14.405 -1.133 -1.687 0.276  C15  R37 21 
R37 O14  O14  O 0 1 N N N 31.772 31.518 14.967 -1.648 -0.751 1.225  O14  R37 22 
R37 C12  C12  C 0 1 N N N 32.801 33.497 14.287 -1.387 -1.168 -1.141 C12  R37 23 
R37 C4   C4   C 0 1 N N S 32.849 34.969 13.922 -2.893 -1.114 -1.402 C4   R37 24 
R37 C5   C5   C 0 1 N N N 34.081 35.704 14.499 -3.144 -0.715 -2.858 C5   R37 25 
R37 C6   C6   C 0 1 N N N 35.480 35.090 14.364 -2.639 -1.822 -3.785 C6   R37 26 
R37 C11  C11  C 0 1 N N N 35.785 34.970 12.855 -3.468 -3.089 -3.567 C11  R37 27 
R37 C7   C7   C 0 1 N N N 36.474 36.030 14.995 -2.773 -1.369 -5.240 C7   R37 28 
R37 N3   N3   N 0 1 N N N 31.608 35.645 14.304 -3.509 -0.127 -0.512 N3   R37 29 
R37 C1   C1   C 0 1 N N N 31.208 36.769 13.709 -4.825 -0.202 -0.230 C1   R37 30 
R37 O2   O2   O 0 1 N N N 31.348 36.955 12.487 -5.481 -1.142 -0.636 O2   R37 31 
R37 C17  C17  C 0 1 N N S 30.817 32.598 12.998 0.372  -1.858 0.494  C17  R37 32 
R37 C18  C18  C 0 1 N N N 29.581 31.684 13.111 0.626  -2.377 1.911  C18  R37 33 
R37 C19  C19  C 0 1 Y N N 28.922 31.368 11.782 2.095  -2.662 2.086  C19  R37 34 
R37 C20  C20  C 0 1 Y N N 28.197 32.330 11.105 2.942  -1.671 2.546  C20  R37 35 
R37 C21  C21  C 0 1 Y N N 27.598 32.027 9.872  4.289  -1.933 2.706  C21  R37 36 
R37 C22  C22  C 0 1 Y N N 27.732 30.757 9.307  4.791  -3.186 2.407  C22  R37 37 
R37 C23  C23  C 0 1 Y N N 28.459 29.779 9.975  3.944  -4.177 1.947  C23  R37 38 
R37 C24  C24  C 0 1 Y N N 29.046 30.093 11.214 2.595  -3.917 1.791  C24  R37 39 
R37 H101 1H10 H 0 0 N N N 37.800 29.931 9.199  5.482  4.196  -3.074 H101 R37 40 
R37 H131 1H13 H 0 0 N N N 37.224 27.770 8.158  6.558  5.289  -1.150 H131 R37 41 
R37 H141 1H14 H 0 0 N N N 34.901 26.928 8.240  6.610  4.165  1.039  H141 R37 42 
R37 H31  1H3  H 0 1 N N N 35.768 31.715 11.531 5.011  1.182  -3.684 H31  R37 43 
R37 H32  2H3  H 0 1 N N N 37.161 32.061 10.429 3.468  1.137  -2.797 H32  R37 44 
R37 H33  3H3  H 0 1 N N N 35.445 32.440 9.997  3.868  2.540  -3.817 H33  R37 45 
R37 H21  1H2  H 0 1 N N N 32.045 28.918 8.982  6.498  1.141  1.763  H21  R37 46 
R37 H22  2H2  H 0 1 N N N 32.461 27.157 8.926  5.595  2.496  2.480  H22  R37 47 
R37 H23  3H2  H 0 1 N N N 32.377 28.105 10.467 4.718  1.110  1.790  H23  R37 48 
R37 H261 1H26 H 0 0 N N N 31.669 37.282 16.319 -7.418 -0.053 0.503  H261 R37 49 
R37 H271 1H27 H 0 0 N N N 30.472 39.005 17.717 -8.486 1.712  1.836  H271 R37 50 
R37 H291 1H29 H 0 0 N N N 28.089 40.104 14.284 -4.739 3.760  2.144  H291 R37 51 
R37 H11  1H1  H 0 1 N N N 29.206 41.329 17.310 -8.233 3.789  3.031  H11  R37 52 
R37 H12  2H1  H 0 1 N N N 27.771 41.292 16.493 -6.763 4.593  3.151  H12  R37 53 
R37 H301 1H30 H 0 0 N N N 29.270 38.423 12.905 -3.660 1.997  0.817  H301 R37 54 
R37 H341 1H34 H 0 0 N N N 31.929 30.912 9.128  2.522  1.375  -0.995 H341 R37 55 
R37 H342 2H34 H 0 0 N N N 33.235 31.991 9.104  2.993  1.362  0.722  H342 R37 56 
R37 H161 1H16 H 0 0 N N N 32.393 31.248 12.324 0.549  0.258  0.461  H161 R37 57 
R37 H151 1H15 H 0 0 N N N 30.767 33.387 15.027 -1.631 -2.648 0.405  H151 R37 58 
R37 H14O OH14 H 0 0 N N N 30.935 31.074 15.042 -1.183 0.083  1.077  H14O R37 59 
R37 H121 1H12 H 0 0 N N N 33.436 32.934 13.564 -0.916 -1.836 -1.862 H121 R37 60 
R37 H122 2H12 H 0 0 N N N 33.364 33.351 15.239 -0.965 -0.168 -1.243 H122 R37 61 
R37 H41  1H4  H 0 1 N N N 32.954 35.011 12.813 -3.329 -2.095 -1.214 H41  R37 62 
R37 H51  1H5  H 0 1 N N N 33.892 35.913 15.578 -2.615 0.212  -3.077 H51  R37 63 
R37 H52  2H5  H 0 1 N N N 34.107 36.734 14.073 -4.213 -0.569 -3.015 H52  R37 64 
R37 H61  1H6  H 0 1 N N N 35.538 34.093 14.860 -1.592 -2.031 -3.564 H61  R37 65 
R37 H111 1H11 H 0 0 N N N 35.679 35.937 12.310 -4.526 -2.857 -3.694 H111 R37 66 
R37 H112 2H11 H 0 0 N N N 36.802 34.524 12.757 -3.172 -3.847 -4.292 H112 R37 67 
R37 H113 3H11 H 0 0 N N N 35.004 34.403 12.296 -3.298 -3.465 -2.558 H113 R37 68 
R37 H71  1H7  H 0 1 N N N 36.216 36.282 16.050 -3.819 -1.161 -5.461 H71  R37 69 
R37 H72  2H7  H 0 1 N N N 37.491 35.584 14.897 -2.182 -0.467 -5.396 H72  R37 70 
R37 H73  3H7  H 0 1 N N N 36.416 37.061 14.575 -2.412 -2.158 -5.901 H73  R37 71 
R37 HN31 1HN3 H 0 0 N N N 30.979 35.310 15.034 -2.969 0.580  -0.125 HN31 R37 72 
R37 H171 1H17 H 0 0 N N N 30.516 33.605 12.624 0.765  -2.571 -0.230 H171 R37 73 
R37 H181 1H18 H 0 0 N N N 28.839 32.116 13.823 0.313  -1.625 2.635  H181 R37 74 
R37 H182 2H18 H 0 0 N N N 29.838 30.744 13.653 0.056  -3.293 2.070  H182 R37 75 
R37 H201 1H20 H 0 0 N N N 28.097 33.336 11.547 2.550  -0.692 2.780  H201 R37 76 
R37 H211 1H21 H 0 0 N N N 27.014 32.797 9.340  4.951  -1.158 3.065  H211 R37 77 
R37 H221 1H22 H 0 0 N N N 27.265 30.527 8.335  5.844  -3.390 2.531  H221 R37 78 
R37 H231 1H23 H 0 0 N N N 28.568 28.775 9.531  4.336  -5.156 1.713  H231 R37 79 
R37 H241 1H24 H 0 0 N N N 29.618 29.320 11.754 1.934  -4.691 1.432  H241 R37 80 
# 
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 
R37 C   C8   DOUB Y N 1  
R37 C   C14  SING Y N 2  
R37 C   C2   SING N N 3  
R37 C8  C9   SING Y N 4  
R37 C8  O1   SING N N 5  
R37 C9  C10  DOUB Y N 6  
R37 C9  C3   SING N N 7  
R37 C10 C13  SING Y N 8  
R37 C10 H101 SING N N 9  
R37 C13 C14  DOUB Y N 10 
R37 C13 H131 SING N N 11 
R37 C14 H141 SING N N 12 
R37 C3  H31  SING N N 13 
R37 C3  H32  SING N N 14 
R37 C3  H33  SING N N 15 
R37 C2  H21  SING N N 16 
R37 C2  H22  SING N N 17 
R37 C2  H23  SING N N 18 
R37 C16 C26  DOUB Y N 19 
R37 C16 C30  SING Y N 20 
R37 C16 C1   SING N N 21 
R37 C26 C27  SING Y N 22 
R37 C26 H261 SING N N 23 
R37 C27 C28  DOUB Y N 24 
R37 C27 H271 SING N N 25 
R37 C28 C29  SING Y N 26 
R37 C28 N1   SING N N 27 
R37 C29 C30  DOUB Y N 28 
R37 C29 H291 SING N N 29 
R37 N1  H11  SING N N 30 
R37 N1  H12  SING N N 31 
R37 C30 H301 SING N N 32 
R37 O1  C34  SING N N 33 
R37 C34 C25  SING N N 34 
R37 C34 H341 SING N N 35 
R37 C34 H342 SING N N 36 
R37 C25 O26  DOUB N N 37 
R37 C25 N16  SING N N 38 
R37 N16 C17  SING N N 39 
R37 N16 H161 SING N N 40 
R37 C15 O14  SING N N 41 
R37 C15 C12  SING N N 42 
R37 C15 C17  SING N N 43 
R37 C15 H151 SING N N 44 
R37 O14 H14O SING N N 45 
R37 C12 C4   SING N N 46 
R37 C12 H121 SING N N 47 
R37 C12 H122 SING N N 48 
R37 C4  C5   SING N N 49 
R37 C4  N3   SING N N 50 
R37 C4  H41  SING N N 51 
R37 C5  C6   SING N N 52 
R37 C5  H51  SING N N 53 
R37 C5  H52  SING N N 54 
R37 C6  C11  SING N N 55 
R37 C6  C7   SING N N 56 
R37 C6  H61  SING N N 57 
R37 C11 H111 SING N N 58 
R37 C11 H112 SING N N 59 
R37 C11 H113 SING N N 60 
R37 C7  H71  SING N N 61 
R37 C7  H72  SING N N 62 
R37 C7  H73  SING N N 63 
R37 N3  C1   SING N N 64 
R37 N3  HN31 SING N N 65 
R37 C1  O2   DOUB N N 66 
R37 C17 C18  SING N N 67 
R37 C17 H171 SING N N 68 
R37 C18 C19  SING N N 69 
R37 C18 H181 SING N N 70 
R37 C18 H182 SING N N 71 
R37 C19 C20  DOUB Y N 72 
R37 C19 C24  SING Y N 73 
R37 C20 C21  SING Y N 74 
R37 C20 H201 SING N N 75 
R37 C21 C22  DOUB Y N 76 
R37 C21 H211 SING N N 77 
R37 C22 C23  SING Y N 78 
R37 C22 H221 SING N N 79 
R37 C23 C24  DOUB Y N 80 
R37 C23 H231 SING N N 81 
R37 C24 H241 SING N N 82 
# 
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 
R37 SMILES           ACDLabs              10.04 O=C(c1ccc(N)cc1)NC(CC(C)C)CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3 
R37 InChI            InChI                1.02b 
InChI=1/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1/f/h34-35H 
R37 InChIKey         InChI                1.02b APJAEXGNDLFGPD-VTBIABCBDS 
R37 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3 
R37 SMILES           CACTVS               3.341 CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3 
R37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](CC(C)C)NC(=O)c3ccc(cc3)N)O)C 
R37 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3ccc(cc3)N)O)C 
# 
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 
R37 "SYSTEMATIC NAME" ACDLabs              10.04 4-amino-N-[(1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-1-(2-methylpropyl)-5-phenylpentyl]benzamide 
R37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-N-[(4S,6S,7S)-7-[2-(2,6-dimethylphenoxy)ethanoylamino]-6-hydroxy-2-methyl-8-phenyl-octan-4-yl]benzamide    
# 
