data_R36
# 
_chem_comp.id                                    R36 
_chem_comp.name                                  4-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                     R36 
_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        1LEE 
_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 
R36 C    C    C 0 1 Y N N 34.095 28.474 9.251  -5.828 1.927  -1.210 C    R36 1  
R36 C8   C8   C 0 1 Y N N 34.344 29.654 9.961  -5.187 1.884  0.020  C8   R36 2  
R36 C9   C9   C 0 1 Y N N 35.670 30.145 10.000 -5.166 3.011  0.828  C9   R36 3  
R36 C10  C10  C 0 1 Y N N 36.690 29.449 9.345  -5.774 4.177  0.402  C10  R36 4  
R36 C13  C13  C 0 1 Y N N 36.423 28.295 8.665  -6.412 4.216  -0.824 C13  R36 5  
R36 C14  C14  C 0 1 Y N N 35.139 27.804 8.605  -6.439 3.093  -1.629 C14  R36 6  
R36 C3   C3   C 0 1 N N N 35.992 31.446 10.705 -4.470 2.968  2.164  C3   R36 7  
R36 C2   C2   C 0 1 N N N 32.690 27.916 9.168  -5.859 0.702  -2.088 C2   R36 8  
R36 C16  C16  C 0 1 Y N N 30.462 37.497 14.532 5.208  0.501  -1.069 C16  R36 9  
R36 C26  C26  C 0 1 Y N N 30.747 37.555 15.906 4.408  1.191  -1.982 C26  R36 10 
R36 C27  C27  C 0 1 Y N N 30.050 38.433 16.778 4.949  1.647  -3.167 C27  R36 11 
R36 C28  C28  C 0 1 Y N N 29.072 39.252 16.291 6.282  1.422  -3.455 C28  R36 12 
R36 C29  C29  C 0 1 Y N N 28.754 39.226 14.924 7.087  0.736  -2.553 C29  R36 13 
R36 N1   N1   N 0 1 N N N 27.752 40.168 14.410 8.434  0.512  -2.849 N1   R36 14 
R36 C30  C30  C 0 1 Y N N 29.448 38.349 14.045 6.554  0.279  -1.357 C30  R36 15 
R36 O1   O1   O 0 1 N N N 33.271 30.304 10.594 -4.585 0.738  0.434  O1   R36 16 
R36 C34  C34  C 0 1 N N N 32.672 31.426 9.972  -3.236 0.788  -0.035 C34  R36 17 
R36 C25  C25  C 0 1 N N N 31.706 32.243 10.866 -2.509 -0.461 0.394  C25  R36 18 
R36 O26  O26  O 0 1 N N N 31.121 33.253 10.430 -3.090 -1.310 1.037  O26  R36 19 
R36 N16  N16  N 0 1 N N N 31.532 31.819 12.110 -1.215 -0.635 0.062  N16  R36 20 
R36 C15  C15  C 0 1 N N S 31.321 32.583 14.425 0.993  -1.564 0.554  C15  R36 21 
R36 O14  O14  O 0 1 N N N 31.704 31.264 14.795 1.466  -1.155 -0.731 O14  R36 22 
R36 C12  C12  C 0 1 N N N 32.621 33.303 14.348 1.251  -0.450 1.571  C12  R36 23 
R36 C4   C4   C 0 1 N N S 32.667 34.616 13.615 2.759  -0.252 1.739  C4   R36 24 
R36 C5   C5   C 0 1 N N N 34.119 35.076 13.425 3.018  0.773  2.844  C5   R36 25 
R36 C6   C6   C 0 1 N N N 35.079 35.425 14.575 4.523  0.880  3.098  C6   R36 26 
R36 C11  C11  C 0 1 N N N 36.208 36.207 13.982 4.791  1.993  4.114  C11  R36 27 
R36 C7   C7   C 0 1 N N N 35.663 34.219 15.262 5.043  -0.449 3.648  C7   R36 28 
R36 N3   N3   N 0 1 N N N 31.827 35.612 14.290 3.330  0.233  0.480  N3   R36 29 
R36 C1   C1   C 0 1 N N N 31.211 36.622 13.680 4.631  0.012  0.201  C1   R36 30 
R36 O2   O2   O 0 1 N N N 31.292 36.803 12.458 5.329  -0.589 0.994  O2   R36 31 
R36 C17  C17  C 0 1 N N S 30.662 32.518 13.029 -0.508 -1.849 0.478  C17  R36 32 
R36 C18  C18  C 0 1 N N N 29.341 31.783 13.145 -0.766 -2.963 -0.538 C18  R36 33 
R36 C19  C19  C 0 1 Y N N 28.725 31.412 11.840 -2.228 -3.327 -0.524 C19  R36 34 
R36 C20  C20  C 0 1 Y N N 27.986 32.340 11.115 -3.111 -2.674 -1.363 C20  R36 35 
R36 C21  C21  C 0 1 Y N N 27.333 31.969 9.918  -4.452 -3.009 -1.350 C21  R36 36 
R36 C22  C22  C 0 1 Y N N 27.431 30.658 9.438  -4.910 -3.997 -0.498 C22  R36 37 
R36 C23  C23  C 0 1 Y N N 28.176 29.720 10.144 -4.026 -4.651 0.340  C23  R36 38 
R36 C24  C24  C 0 1 Y N N 28.827 30.113 11.364 -2.684 -4.319 0.324  C24  R36 39 
R36 H101 1H10 H 0 0 N N N 37.729 29.819 9.365  -5.753 5.056  1.029  H101 R36 40 
R36 H131 1H13 H 0 0 N N N 37.246 27.759 8.163  -6.891 5.127  -1.153 H131 R36 41 
R36 H141 1H14 H 0 0 N N N 34.947 26.876 8.041  -6.938 3.127  -2.586 H141 R36 42 
R36 H31  1H3  H 0 1 N N N 35.615 31.377 11.752 -5.180 2.664  2.934  H31  R36 43 
R36 H32  2H3  H 0 1 N N N 37.037 31.833 10.736 -3.650 2.252  2.123  H32  R36 44 
R36 H33  3H3  H 0 1 N N N 35.338 32.243 10.281 -4.078 3.957  2.401  H33  R36 45 
R36 H21  1H2  H 0 1 N N N 32.019 28.713 8.771  -6.742 0.108  -1.853 H21  R36 46 
R36 H22  2H2  H 0 1 N N N 32.492 26.976 8.602  -5.893 1.006  -3.134 H22  R36 47 
R36 H23  3H2  H 0 1 N N N 32.300 27.791 10.205 -4.963 0.106  -1.911 H23  R36 48 
R36 H261 1H26 H 0 0 N N N 31.535 36.897 16.309 3.366  1.368  -1.761 H261 R36 49 
R36 H271 1H27 H 0 0 N N N 30.273 38.480 17.857 4.328  2.180  -3.872 H271 R36 50 
R36 H281 1H28 H 0 0 N N N 28.547 39.924 16.991 6.700  1.782  -4.384 H281 R36 51 
R36 H11  1H1  H 0 1 N N N 28.030 41.116 14.665 8.807  0.835  -3.684 H11  R36 52 
R36 H12  2H1  H 0 1 N N N 27.521 40.149 13.417 8.995  0.033  -2.220 H12  R36 53 
R36 H301 1H30 H 0 0 N N N 29.197 38.329 12.971 7.177  -0.255 -0.655 H301 R36 54 
R36 H341 1H34 H 0 0 N N N 32.154 31.113 9.035  -2.737 1.661  0.386  H341 R36 55 
R36 H342 2H34 H 0 0 N N N 33.458 32.094 9.548  -3.231 0.856  -1.123 H342 R36 56 
R36 H161 1H16 H 0 0 N N N 32.054 30.977 12.354 -0.750 0.044  -0.452 H161 R36 57 
R36 H151 1H15 H 0 0 N N N 30.601 33.071 15.123 1.519  -2.468 0.864  H151 R36 58 
R36 H14O OH14 H 0 0 N N N 30.874 30.804 14.844 0.977  -0.355 -0.967 H14O R36 59 
R36 H121 1H12 H 0 0 N N N 33.390 32.620 13.918 0.812  -0.725 2.530  H121 R36 60 
R36 H122 2H12 H 0 0 N N N 33.017 33.449 15.380 0.800  0.476  1.216  H122 R36 61 
R36 H41  1H4  H 0 1 N N N 32.241 34.485 12.593 3.223  -1.201 2.007  H41  R36 62 
R36 H51  1H5  H 0 1 N N N 34.093 35.959 12.745 2.517  0.456  3.759  H51  R36 63 
R36 H52  2H5  H 0 1 N N N 34.626 34.302 12.803 2.632  1.745  2.537  H52  R36 64 
R36 H61  1H6  H 0 1 N N N 34.500 35.989 15.343 5.034  1.111  2.163  H61  R36 65 
R36 H111 1H11 H 0 0 N N N 35.868 37.101 13.409 5.864  2.069  4.294  H111 R36 66 
R36 H112 2H11 H 0 0 N N N 36.904 36.460 14.816 4.421  2.940  3.721  H112 R36 67 
R36 H113 3H11 H 0 0 N N N 36.710 35.679 13.138 4.281  1.762  5.049  H113 R36 68 
R36 H71  1H7  H 0 1 N N N 36.161 33.548 14.524 4.852  -1.242 2.925  H71  R36 69 
R36 H72  2H7  H 0 1 N N N 36.359 34.472 16.096 6.115  -0.373 3.829  H72  R36 70 
R36 H73  3H7  H 0 1 N N N 34.855 33.538 15.617 4.532  -0.680 4.583  H73  R36 71 
R36 HN31 1HN3 H 0 0 N N N 31.652 35.601 15.295 2.773  0.712  -0.153 HN31 R36 72 
R36 H171 1H17 H 0 0 N N N 30.487 33.550 12.645 -0.869 -2.161 1.459  H171 R36 73 
R36 H181 1H18 H 0 0 N N N 28.622 32.372 13.761 -0.487 -2.617 -1.534 H181 R36 74 
R36 H182 2H18 H 0 0 N N N 29.453 30.882 13.792 -0.170 -3.838 -0.277 H182 R36 75 
R36 H201 1H20 H 0 0 N N N 27.918 33.375 11.491 -2.754 -1.902 -2.028 H201 R36 76 
R36 H211 1H21 H 0 0 N N N 26.742 32.709 9.353  -5.143 -2.498 -2.004 H211 R36 77 
R36 H221 1H22 H 0 0 N N N 26.922 30.365 8.505  -5.958 -4.258 -0.488 H221 R36 78 
R36 H231 1H23 H 0 0 N N N 28.249 28.693 9.748  -4.384 -5.423 1.005  H231 R36 79 
R36 H241 1H24 H 0 0 N N N 29.423 29.396 11.953 -1.994 -4.830 0.978  H241 R36 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 
R36 C   C8   DOUB Y N 1  
R36 C   C14  SING Y N 2  
R36 C   C2   SING N N 3  
R36 C8  C9   SING Y N 4  
R36 C8  O1   SING N N 5  
R36 C9  C10  DOUB Y N 6  
R36 C9  C3   SING N N 7  
R36 C10 C13  SING Y N 8  
R36 C10 H101 SING N N 9  
R36 C13 C14  DOUB Y N 10 
R36 C13 H131 SING N N 11 
R36 C14 H141 SING N N 12 
R36 C3  H31  SING N N 13 
R36 C3  H32  SING N N 14 
R36 C3  H33  SING N N 15 
R36 C2  H21  SING N N 16 
R36 C2  H22  SING N N 17 
R36 C2  H23  SING N N 18 
R36 C16 C26  DOUB Y N 19 
R36 C16 C30  SING Y N 20 
R36 C16 C1   SING N N 21 
R36 C26 C27  SING Y N 22 
R36 C26 H261 SING N N 23 
R36 C27 C28  DOUB Y N 24 
R36 C27 H271 SING N N 25 
R36 C28 C29  SING Y N 26 
R36 C28 H281 SING N N 27 
R36 C29 N1   SING N N 28 
R36 C29 C30  DOUB Y N 29 
R36 N1  H11  SING N N 30 
R36 N1  H12  SING N N 31 
R36 C30 H301 SING N N 32 
R36 O1  C34  SING N N 33 
R36 C34 C25  SING N N 34 
R36 C34 H341 SING N N 35 
R36 C34 H342 SING N N 36 
R36 C25 O26  DOUB N N 37 
R36 C25 N16  SING N N 38 
R36 N16 C17  SING N N 39 
R36 N16 H161 SING N N 40 
R36 C15 O14  SING N N 41 
R36 C15 C12  SING N N 42 
R36 C15 C17  SING N N 43 
R36 C15 H151 SING N N 44 
R36 O14 H14O SING N N 45 
R36 C12 C4   SING N N 46 
R36 C12 H121 SING N N 47 
R36 C12 H122 SING N N 48 
R36 C4  C5   SING N N 49 
R36 C4  N3   SING N N 50 
R36 C4  H41  SING N N 51 
R36 C5  C6   SING N N 52 
R36 C5  H51  SING N N 53 
R36 C5  H52  SING N N 54 
R36 C6  C11  SING N N 55 
R36 C6  C7   SING N N 56 
R36 C6  H61  SING N N 57 
R36 C11 H111 SING N N 58 
R36 C11 H112 SING N N 59 
R36 C11 H113 SING N N 60 
R36 C7  H71  SING N N 61 
R36 C7  H72  SING N N 62 
R36 C7  H73  SING N N 63 
R36 N3  C1   SING N N 64 
R36 N3  HN31 SING N N 65 
R36 C1  O2   DOUB N N 66 
R36 C17 C18  SING N N 67 
R36 C17 H171 SING N N 68 
R36 C18 C19  SING N N 69 
R36 C18 H181 SING N N 70 
R36 C18 H182 SING N N 71 
R36 C19 C20  DOUB Y N 72 
R36 C19 C24  SING Y N 73 
R36 C20 C21  SING Y N 74 
R36 C20 H201 SING N N 75 
R36 C21 C22  DOUB Y N 76 
R36 C21 H211 SING N N 77 
R36 C22 C23  SING Y N 78 
R36 C22 H221 SING N N 79 
R36 C23 C24  DOUB Y N 80 
R36 C23 H231 SING N N 81 
R36 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 
R36 SMILES           ACDLabs              10.04 O=C(c1cccc(N)c1)NC(CC(C)C)CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3 
R36 InChI            InChI                1.02b 
InChI=1/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1/f/h34-35H 
R36 InChIKey         InChI                1.02b WQUBEIMCFHCJCO-VTBIABCBDF 
R36 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3 
R36 SMILES           CACTVS               3.341 CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3 
R36 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](CC(C)C)NC(=O)c3cccc(c3)N)O)C 
R36 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3cccc(c3)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 
R36 "SYSTEMATIC NAME" ACDLabs              10.04 3-amino-N-[(1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-1-(2-methylpropyl)-5-phenylpentyl]benzamide 
R36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-amino-N-[(4S,6S,7S)-7-[2-(2,6-dimethylphenoxy)ethanoylamino]-6-hydroxy-2-methyl-8-phenyl-octan-4-yl]benzamide    
# 
