data_5HA
# 
_chem_comp.id                                    5HA 
_chem_comp.name                                  "N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H38 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-13 
_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                        578.722 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5HA 
_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        2B8L 
_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 
5HA C1   C1   C 0 1 N N N 26.351 36.189 2.523  -0.842 6.165  3.885  C1   5HA 1  
5HA C2   C2   C 0 1 N N N 27.674 35.574 2.248  -0.751 5.029  2.864  C2   5HA 2  
5HA C3   C3   C 0 1 N N N 26.687 34.808 3.010  -0.083 4.883  4.233  C3   5HA 3  
5HA N1   N1   N 0 1 N N N 28.739 36.105 3.115  -1.966 4.242  2.615  N1   5HA 4  
5HA C4   C4   C 0 1 N N N 29.472 37.104 2.306  -1.836 3.680  1.264  C4   5HA 5  
5HA C5   C5   C 0 1 N N R 30.803 37.522 2.977  -3.074 2.844  0.937  C5   5HA 6  
5HA C6   C6   C 0 1 N N S 31.565 38.416 2.024  -2.884 2.158  -0.417 C6   5HA 7  
5HA N2   N2   N 0 1 N N N 30.879 39.712 2.035  -1.708 1.287  -0.363 N2   5HA 8  
5HA C7   C7   C 0 1 N N N 30.195 40.172 0.956  -0.481 1.796  -0.594 C7   5HA 9  
5HA O2   O2   O 0 1 N N N 29.887 39.461 0.001  -0.352 2.978  -0.847 O2   5HA 10 
5HA O3   O3   O 0 1 N N N 31.481 36.279 3.141  -4.222 3.693  0.884  O3   5HA 11 
5HA C8   C8   C 0 1 N N N 33.076 38.565 2.368  -4.123 1.322  -0.744 C8   5HA 12 
5HA C9   C9   C 0 1 Y N N 29.832 41.588 1.006  0.707  0.917  -0.539 C9   5HA 13 
5HA C10  C10  C 0 1 Y N N 30.733 42.567 1.457  0.558  -0.439 -0.254 C10  5HA 14 
5HA C11  C11  C 0 1 Y N N 30.383 43.931 1.511  1.680  -1.263 -0.197 C11  5HA 15 
5HA C12  C12  C 0 1 Y N N 29.092 44.299 1.072  2.948  -0.730 -0.437 C12  5HA 16 
5HA C13  C13  C 0 1 Y N N 28.132 43.329 0.623  3.092  0.619  -0.726 C13  5HA 17 
5HA C14  C14  C 0 1 Y N N 28.530 41.966 0.590  1.977  1.443  -0.778 C14  5HA 18 
5HA C15  C15  C 0 1 N N N 31.336 44.936 2.043  1.528  -2.701 0.112  C15  5HA 19 
5HA N3   N3   N 0 1 N N N 26.788 43.624 0.326  4.363  1.149  -0.966 N3   5HA 20 
5HA O4   O4   O 0 1 N N N 31.442 46.070 1.605  2.507  -3.420 0.157  O4   5HA 21 
5HA C16  C16  C 0 1 N N N 26.115 42.932 -0.800 4.510  2.360  -1.777 C16  5HA 22 
5HA S1   S1   S 0 1 N N N 25.962 44.862 1.006  5.702  0.409  -0.332 S1   5HA 23 
5HA C23  C23  C 0 1 N N N 26.310 46.331 0.022  6.176  -0.768 -1.629 C23  5HA 24 
5HA O5   O5   O 0 1 N N N 24.552 44.563 0.908  6.633  1.477  -0.229 O5   5HA 25 
5HA O6   O6   O 0 1 N N N 26.498 45.115 2.301  5.183  -0.254 0.813  O6   5HA 26 
5HA C24  C24  C 0 1 Y N N 33.720 40.005 0.310  -3.393 -0.488 -2.311 C24  5HA 27 
5HA C25  C25  C 0 1 Y N N 34.460 41.071 -0.255 -3.270 -1.017 -3.582 C25  5HA 28 
5HA C26  C26  C 0 1 Y N N 35.249 41.881 0.576  -3.744 -0.312 -4.673 C26  5HA 29 
5HA C27  C27  C 0 1 Y N N 35.315 41.666 1.956  -4.341 0.922  -4.492 C27  5HA 30 
5HA C28  C28  C 0 1 Y N N 34.565 40.590 2.528  -4.468 1.448  -3.220 C28  5HA 31 
5HA C29  C29  C 0 1 Y N N 33.779 39.752 1.711  -3.989 0.746  -2.130 C29  5HA 32 
5HA N4   N4   N 0 1 N N N 32.103 44.509 3.084  0.303  -3.214 0.344  N4   5HA 33 
5HA C17  C17  C 0 1 N N R 33.078 45.291 3.841  0.153  -4.639 0.650  C17  5HA 34 
5HA C18  C18  C 0 1 N N N 34.439 44.508 3.888  0.079  -5.436 -0.654 C18  5HA 35 
5HA C30  C30  C 0 1 Y N N 32.547 45.646 5.188  -1.113 -4.851 1.440  C30  5HA 36 
5HA C31  C31  C 0 1 Y N N 32.171 44.665 6.152  -1.129 -5.750 2.491  C31  5HA 37 
5HA C32  C32  C 0 1 Y N N 31.774 45.046 7.442  -2.289 -5.945 3.216  C32  5HA 38 
5HA C33  C33  C 0 1 Y N N 31.694 46.423 7.797  -3.434 -5.241 2.891  C33  5HA 39 
5HA C34  C34  C 0 1 Y N N 31.993 47.382 6.821  -3.418 -4.342 1.841  C34  5HA 40 
5HA C35  C35  C 0 1 Y N N 32.423 47.003 5.541  -2.256 -4.144 1.119  C35  5HA 41 
5HA H11  1H1  H 0 1 N N N 25.991 37.135 2.990  -0.253 7.062  3.693  H11  5HA 42 
5HA H12A 2H1  H 0 0 N N N 25.538 36.644 1.909  -1.804 6.329  4.371  H12A 5HA 43 
5HA H2   H2   H 0 1 N N N 28.274 35.394 1.325  -0.102 5.178  2.001  H2   5HA 44 
5HA H31A 1H3  H 0 0 N N N 26.679 34.298 4.001  -0.546 4.203  4.949  H31A 5HA 45 
5HA H32A 2H3  H 0 0 N N N 26.220 33.800 2.906  1.005  4.937  4.271  H32A 5HA 46 
5HA HN1  HN1  H 0 1 N N N 29.340 35.381 3.507  -2.734 4.896  2.584  HN1  5HA 47 
5HA H41  1H4  H 0 1 N N N 29.638 36.740 1.265  -0.948 3.049  1.217  H41  5HA 48 
5HA H42  2H4  H 0 1 N N N 28.834 37.990 2.081  -1.743 4.490  0.541  H42  5HA 49 
5HA H5   H5   H 0 1 N N N 30.682 38.078 3.935  -3.217 2.088  1.710  H5   5HA 50 
5HA H6   H6   H 0 1 N N N 31.566 37.956 1.008  -2.742 2.913  -1.190 H6   5HA 51 
5HA HN2  HN2  H 0 1 N N N 30.877 40.332 2.844  -1.811 0.344  -0.161 HN2  5HA 52 
5HA HO3  HO3  H 0 1 N N N 32.297 36.535 3.552  -4.056 4.345  0.190  HO3  5HA 53 
5HA H81  1H8  H 0 1 N N N 33.216 38.600 3.473  -4.215 0.511  -0.021 H81  5HA 54 
5HA H82  2H8  H 0 1 N N N 33.618 37.619 2.132  -5.011 1.953  -0.697 H82  5HA 55 
5HA H10  H10  H 0 1 N N N 31.741 42.256 1.777  -0.424 -0.849 -0.069 H10  5HA 56 
5HA H12  H12  H 0 1 N N N 28.827 45.369 1.080  3.818  -1.369 -0.397 H12  5HA 57 
5HA H14  H14  H 0 1 N N N 27.823 41.195 0.238  2.092  2.493  -1.003 H14  5HA 58 
5HA H161 1H16 H 0 0 N N N 25.050 43.165 -1.035 3.527  2.700  -2.104 H161 5HA 59 
5HA H162 2H16 H 0 0 N N N 26.723 43.082 -1.722 4.986  3.140  -1.183 H162 5HA 60 
5HA H163 3H16 H 0 0 N N N 26.211 41.831 -0.648 5.127  2.140  -2.649 H163 5HA 61 
5HA H231 1H23 H 0 0 N N N 25.747 47.174 0.485  6.394  -0.226 -2.549 H231 5HA 62 
5HA H232 2H23 H 0 0 N N N 27.400 46.538 -0.085 7.061  -1.319 -1.313 H232 5HA 63 
5HA H233 3H23 H 0 0 N N N 26.083 46.196 -1.061 5.356  -1.465 -1.803 H233 5HA 64 
5HA H24  H24  H 0 1 N N N 33.096 39.370 -0.342 -3.023 -1.039 -1.459 H24  5HA 65 
5HA H25  H25  H 0 1 N N N 34.421 41.269 -1.339 -2.804 -1.981 -3.724 H25  5HA 66 
5HA H26  H26  H 0 1 N N N 35.831 42.706 0.133  -3.647 -0.724 -5.666 H26  5HA 67 
5HA H27  H27  H 0 1 N N N 35.942 42.327 2.576  -4.711 1.473  -5.344 H27  5HA 68 
5HA H28  H28  H 0 1 N N N 34.593 40.403 3.614  -4.934 2.412  -3.078 H28  5HA 69 
5HA HN4  HN4  H 0 1 N N N 31.934 43.529 3.314  -0.478 -2.640 0.308  HN4  5HA 70 
5HA H17  H17  H 0 1 N N N 33.270 46.264 3.332  1.008  -4.977 1.235  H17  5HA 71 
5HA H181 1H18 H 0 0 N N N 35.183 45.104 4.465  0.994  -5.282 -1.226 H181 5HA 72 
5HA H182 2H18 H 0 0 N N N 34.320 43.474 4.289  -0.033 -6.496 -0.426 H182 5HA 73 
5HA H183 3H18 H 0 0 N N N 34.808 44.238 2.871  -0.776 -5.097 -1.239 H183 5HA 74 
5HA H31  H31  H 0 1 N N N 32.187 43.592 5.895  -0.234 -6.300 2.744  H31  5HA 75 
5HA H32  H32  H 0 1 N N N 31.524 44.262 8.177  -2.302 -6.648 4.036  H32  5HA 76 
5HA H33  H33  H 0 1 N N N 31.404 46.741 8.812  -4.341 -5.394 3.457  H33  5HA 77 
5HA H34  H34  H 0 1 N N N 31.888 48.452 7.064  -4.312 -3.792 1.587  H34  5HA 78 
5HA H35  H35  H 0 1 N N N 32.667 47.783 4.801  -2.243 -3.441 0.299  H35  5HA 79 
# 
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 
5HA C1  C2   SING N N 1  
5HA C1  C3   SING N N 2  
5HA C1  H11  SING N N 3  
5HA C1  H12A SING N N 4  
5HA C2  C3   SING N N 5  
5HA C2  N1   SING N N 6  
5HA C2  H2   SING N N 7  
5HA C3  H31A SING N N 8  
5HA C3  H32A SING N N 9  
5HA N1  C4   SING N N 10 
5HA N1  HN1  SING N N 11 
5HA C4  C5   SING N N 12 
5HA C4  H41  SING N N 13 
5HA C4  H42  SING N N 14 
5HA C5  C6   SING N N 15 
5HA C5  O3   SING N N 16 
5HA C5  H5   SING N N 17 
5HA C6  N2   SING N N 18 
5HA C6  C8   SING N N 19 
5HA C6  H6   SING N N 20 
5HA N2  C7   SING N N 21 
5HA N2  HN2  SING N N 22 
5HA C7  O2   DOUB N N 23 
5HA C7  C9   SING N N 24 
5HA O3  HO3  SING N N 25 
5HA C8  C29  SING N N 26 
5HA C8  H81  SING N N 27 
5HA C8  H82  SING N N 28 
5HA C9  C10  SING Y N 29 
5HA C9  C14  DOUB Y N 30 
5HA C10 C11  DOUB Y N 31 
5HA C10 H10  SING N N 32 
5HA C11 C12  SING Y N 33 
5HA C11 C15  SING N N 34 
5HA C12 C13  DOUB Y N 35 
5HA C12 H12  SING N N 36 
5HA C13 C14  SING Y N 37 
5HA C13 N3   SING N N 38 
5HA C14 H14  SING N N 39 
5HA C15 O4   DOUB N N 40 
5HA C15 N4   SING N N 41 
5HA N3  C16  SING N N 42 
5HA N3  S1   SING N N 43 
5HA C16 H161 SING N N 44 
5HA C16 H162 SING N N 45 
5HA C16 H163 SING N N 46 
5HA S1  C23  SING N N 47 
5HA S1  O5   DOUB N N 48 
5HA S1  O6   DOUB N N 49 
5HA C23 H231 SING N N 50 
5HA C23 H232 SING N N 51 
5HA C23 H233 SING N N 52 
5HA C24 C25  DOUB Y N 53 
5HA C24 C29  SING Y N 54 
5HA C24 H24  SING N N 55 
5HA C25 C26  SING Y N 56 
5HA C25 H25  SING N N 57 
5HA C26 C27  DOUB Y N 58 
5HA C26 H26  SING N N 59 
5HA C27 C28  SING Y N 60 
5HA C27 H27  SING N N 61 
5HA C28 C29  DOUB Y N 62 
5HA C28 H28  SING N N 63 
5HA N4  C17  SING N N 64 
5HA N4  HN4  SING N N 65 
5HA C17 C18  SING N N 66 
5HA C17 C30  SING N N 67 
5HA C17 H17  SING N N 68 
5HA C18 H181 SING N N 69 
5HA C18 H182 SING N N 70 
5HA C18 H183 SING N N 71 
5HA C30 C31  SING Y N 72 
5HA C30 C35  DOUB Y N 73 
5HA C31 C32  DOUB Y N 74 
5HA C31 H31  SING N N 75 
5HA C32 C33  SING Y N 76 
5HA C32 H32  SING N N 77 
5HA C33 C34  DOUB Y N 78 
5HA C33 H33  SING N N 79 
5HA C34 C35  SING Y N 80 
5HA C34 H34  SING N N 81 
5HA C35 H35  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 
5HA SMILES           ACDLabs              10.04 O=S(=O)(N(c2cc(cc(C(=O)NC(c1ccccc1)C)c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C 
5HA InChI            InChI                1.02b 
InChI=1/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1/f/h33-34H 
5HA InChIKey         InChI                1.02b VPNIQGRFZCTBEZ-CEPCIKISDG 
5HA SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CC3)N(C)[S](C)(=O)=O)c4ccccc4 
5HA SMILES           CACTVS               3.341 C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC3CC3)N(C)[S](C)(=O)=O)c4ccccc4 
5HA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC4CC4)O 
5HA SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNC4CC4)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 
5HA "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide"      
5HA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-butan-2-yl]-5-(methyl-methylsulfonyl-amino)-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" 
# 
