data_7HI
# 
_chem_comp.id                                    7HI 
_chem_comp.name                                  "(3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H38 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-27 
_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                        518.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7HI 
_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        3CD5 
_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 
7HI N1   N1   N 0 1 Y N N -3.990  -18.403 6.900  1.577   -1.100 0.749  N1   7HI 1  
7HI C4   C4   C 0 1 N N N -7.054  -18.226 9.156  2.139   -4.242 -1.060 C4   7HI 2  
7HI C5   C5   C 0 1 Y N N -5.236  -18.177 7.377  1.291   -2.363 0.319  C5   7HI 3  
7HI C6   C6   C 0 1 N N N -2.801  -18.517 4.627  0.417   1.144  1.028  C6   7HI 4  
7HI C7   C7   C 0 1 N N N -2.807  -18.653 7.723  2.885   -0.661 1.244  C7   7HI 5  
7HI C8   C8   C 0 1 N N N -2.194  -17.296 8.037  3.724   -0.140 0.076  C8   7HI 6  
7HI C10  C10  C 0 1 N N N -0.615  -16.012 9.453  5.882   0.953  -0.550 C10  7HI 7  
7HI C13  C13  C 0 1 N N N -2.128  -17.189 4.364  0.786   2.007  -0.180 C13  7HI 8  
7HI C15  C15  C 0 1 Y N N -9.919  -18.538 -2.338 -8.751  1.958  0.936  C15  7HI 9  
7HI C17  C17  C 0 1 Y N N -7.401  -17.462 1.291  -4.692  -0.243 -0.687 C17  7HI 10 
7HI C20  C20  C 0 1 Y N N -7.856  -17.509 -0.028 -5.954  0.263  -0.914 C20  7HI 11 
7HI C21  C21  C 0 1 Y N N -9.537  -18.999 -4.683 -10.572 2.386  -0.559 C21  7HI 12 
7HI C22  C22  C 0 1 Y N N -8.580  -18.819 -2.057 -8.031  1.382  -0.110 C22  7HI 13 
7HI C24  C24  C 0 1 Y N N -8.203  -19.288 -4.404 -9.858  1.826  -1.603 C24  7HI 14 
7HI C26  C26  C 0 1 Y N N -7.397  -19.863 1.375  -4.847  0.401  1.629  C26  7HI 15 
7HI O2   O2   O 0 1 N N N -5.060  -17.128 3.064  -2.191  -0.146 -1.232 O2   7HI 16 
7HI C3   C3   C 0 1 N N N -5.707  -17.908 3.755  -1.911  -0.604 -0.141 C3   7HI 17 
7HI N2   N2   N 0 1 N N N -6.723  -18.651 3.294  -2.858  -0.696 0.814  N2   7HI 18 
7HI C32  C32  C 0 1 Y N N -7.156  -18.641 1.999  -4.135  -0.178 0.585  C32  7HI 19 
7HI C23  C23  C 0 1 Y N N -7.854  -19.915 0.060  -6.112  0.902  1.407  C23  7HI 20 
7HI C29  C29  C 0 1 Y N N -8.081  -18.736 -0.651 -6.673  0.839  0.132  C29  7HI 21 
7HI C18  C18  C 0 1 Y N N -7.729  -19.200 -3.095 -8.593  1.319  -1.383 C18  7HI 22 
7HI C16  C16  C 0 1 Y N N -10.396 -18.627 -3.648 -10.017 2.457  0.706  C16  7HI 23 
7HI C2   C2   C 0 1 Y N N -5.280  -18.069 5.174  -0.539  -1.058 0.137  C2   7HI 24 
7HI C12  C12  C 0 1 Y N N -3.982  -18.329 5.557  0.489   -0.312 0.646  C12  7HI 25 
7HI C27  C27  C 0 1 N N N -5.562  -18.172 8.860  2.243   -3.534 0.293  C27  7HI 26 
7HI C25  C25  C 0 1 N N N -7.715  -16.978 8.641  1.054   -5.313 -1.001 C25  7HI 27 
7HI C19  C19  C 0 1 N N N -8.175  -16.908 7.394  -0.084  -4.875 -0.083 C19  7HI 28 
7HI C14  C14  C 0 1 N N N -7.581  -17.670 6.227  -0.721  -3.595 -0.631 C14  7HI 29 
7HI C1   C1   C 0 1 Y N N -6.093  -17.960 6.287  0.004   -2.401 -0.070 C1   7HI 30 
7HI C9   C9   C 0 1 N N R -1.070  -17.403 9.055  5.089   0.318  0.594  C9   7HI 31 
7HI O4   O4   O 0 1 N N N 0.028   -18.072 8.456  5.807   -0.808 1.104  O4   7HI 32 
7HI C11  C11  C 0 1 N N R -1.522  -15.309 10.458 7.194   1.522  -0.007 C11  7HI 33 
7HI O3   O3   O 0 1 N N N -1.441  -15.953 11.712 8.014   0.455  0.474  O3   7HI 34 
7HI C35  C35  C 0 1 N N N -1.025  -13.879 10.595 7.929   2.266  -1.124 C35  7HI 35 
7HI C36  C36  C 0 1 N N N -2.103  -12.963 11.108 9.159   2.930  -0.561 C36  7HI 36 
7HI O7   O7   O 0 1 N N N -2.010  -12.525 12.234 9.963   3.644  -1.365 O7   7HI 37 
7HI O6   O6   O 0 1 N N N -3.132  -12.612 10.344 9.421   2.820  0.613  O6   7HI 38 
7HI H4   H4   H 0 1 N N N -7.209  -18.301 10.242 1.888   -3.514 -1.832 H4   7HI 39 
7HI H4A  H4A  H 0 1 N N N -7.494  -19.104 8.660  3.095   -4.708 -1.299 H4A  7HI 40 
7HI H6   H6   H 0 1 N N N -3.153  -18.940 3.675  1.114   1.342  1.842  H6   7HI 41 
7HI H6A  H6A  H 0 1 N N N -2.078  -19.200 5.097  -0.596  1.385  1.351  H6A  7HI 42 
7HI H7   H7   H 0 1 N N N -3.089  -19.170 8.652  2.747   0.134  1.977  H7   7HI 43 
7HI H7A  H7A  H 0 1 N N N -2.088  -19.296 7.194  3.396   -1.502 1.713  H7A  7HI 44 
7HI H8   H8   H 0 1 N N N -1.788  -16.870 7.108  3.862   -0.936 -0.656 H8   7HI 45 
7HI H8A  H8A  H 0 1 N N N -2.981  -16.655 8.462  3.213   0.701  -0.392 H8A  7HI 46 
7HI H10  H10  H 0 1 N N N 0.383   -16.102 9.907  6.099   0.198  -1.305 H10  7HI 47 
7HI H10A H10A H 0 0 N N N -0.629  -15.403 8.537  5.295   1.756  -0.997 H10A 7HI 48 
7HI H13  H13  H 0 1 N N N -1.965  -16.665 5.317  1.799   1.766  -0.503 H13  7HI 49 
7HI H13A H13A H 0 0 N N N -1.161  -17.360 3.869  0.088   1.810  -0.994 H13A 7HI 50 
7HI H13B H13B H 0 0 N N N -2.769  -16.576 3.714  0.733   3.060  0.096  H13B 7HI 51 
7HI H15  H15  H 0 1 N N N -10.588 -18.251 -1.540 -8.320  2.010  1.925  H15  7HI 52 
7HI H17  H17  H 0 1 N N N -7.237  -16.507 1.768  -4.137  -0.693 -1.497 H17  7HI 53 
7HI H20  H20  H 0 1 N N N -8.034  -16.591 -0.568 -6.387  0.213  -1.903 H20  7HI 54 
7HI H21  H21  H 0 1 N N N -9.905  -19.063 -5.696 -11.561 2.782  -0.735 H21  7HI 55 
7HI H24  H24  H 0 1 N N N -7.536  -19.580 -5.201 -10.297 1.773  -2.588 H24  7HI 56 
7HI H26  H26  H 0 1 N N N -7.227  -20.781 1.917  -4.413  0.450  2.616  H26  7HI 57 
7HI HN2  HN2  H 0 1 N N N -7.194  -19.251 3.940  -2.652  -1.123 1.661  HN2  7HI 58 
7HI H23  H23  H 0 1 N N N -8.033  -20.871 -0.410 -6.665  1.352  2.219  H23  7HI 59 
7HI H18  H18  H 0 1 N N N -6.695  -19.429 -2.883 -8.040  0.874  -2.197 H18  7HI 60 
7HI H16  H16  H 0 1 N N N -11.432 -18.407 -3.860 -10.579 2.895  1.518  H16  7HI 61 
7HI H27  H27  H 0 1 N N N -5.160  -17.245 9.295  1.984   -4.231 1.089  H27  7HI 62 
7HI H27A H27A H 0 0 N N N -5.112  -19.076 9.295  3.262   -3.177 0.439  H27A 7HI 63 
7HI H25  H25  H 0 1 N N N -8.587  -16.812 9.291  0.661   -5.482 -2.004 H25  7HI 64 
7HI H25A H25A H 0 0 N N N -6.896  -16.244 8.645  1.484   -6.240 -0.623 H25A 7HI 65 
7HI H19  H19  H 0 1 N N N -9.217  -17.256 7.457  -0.836  -5.663 -0.035 H19  7HI 66 
7HI H19A H19A H 0 0 N N N -7.926  -15.870 7.127  0.308   -4.686 0.917  H19A 7HI 67 
7HI H14  H14  H 0 1 N N N -8.098  -18.640 6.177  -0.647  -3.588 -1.718 H14  7HI 68 
7HI H14A H14A H 0 0 N N N -7.717  -17.018 5.352  -1.770  -3.555 -0.336 H14A 7HI 69 
7HI H9   H9   H 0 1 N N N -1.427  -17.953 9.939  4.949   1.050  1.390  H9   7HI 70 
7HI HO4  HO4  H 0 1 N N N -0.155  -18.222 7.536  5.969   -1.501 0.449  HO4  7HI 71 
7HI H11  H11  H 0 1 N N N -2.567  -15.334 10.117 6.981   2.212  0.810  H11  7HI 72 
7HI HO3  HO3  H 0 1 N N N -1.423  -16.894 11.585 8.244   -0.199 -0.201 HO3  7HI 73 
7HI H35  H35  H 0 1 N N N -0.182  -13.864 11.302 8.220   1.559  -1.900 H35  7HI 74 
7HI H35A H35A H 0 0 N N N -0.716  -13.525 9.600  7.270   3.023  -1.551 H35A 7HI 75 
7HI HO7  HO7  H 0 1 N N N -2.746  -11.952 12.413 10.740  4.052  -0.958 HO7  7HI 76 
# 
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 
7HI C12 N1   SING Y N 1  
7HI N1  C5   SING N N 2  
7HI N1  C7   SING N N 3  
7HI C25 C4   SING N N 4  
7HI C27 C4   SING N N 5  
7HI C4  H4   SING N N 6  
7HI C4  H4A  SING N N 7  
7HI C1  C5   DOUB N N 8  
7HI C5  C27  SING N N 9  
7HI C13 C6   SING N N 10 
7HI C6  C12  SING N N 11 
7HI C6  H6   SING N N 12 
7HI C6  H6A  SING N N 13 
7HI C7  C8   SING N N 14 
7HI C7  H7   SING N N 15 
7HI C7  H7A  SING N N 16 
7HI C8  C9   SING N N 17 
7HI C8  H8   SING N N 18 
7HI C8  H8A  SING N N 19 
7HI C9  C10  SING N N 20 
7HI C10 C11  SING N N 21 
7HI C10 H10  SING Y N 22 
7HI C10 H10A SING N N 23 
7HI C13 H13  SING Y N 24 
7HI C13 H13A SING N N 25 
7HI C13 H13B SING Y N 26 
7HI C16 C15  DOUB N N 27 
7HI C15 C22  SING Y N 28 
7HI C15 H15  SING Y N 29 
7HI C20 C17  DOUB N N 30 
7HI C17 C32  SING N N 31 
7HI C17 H17  SING Y N 32 
7HI C29 C20  SING N N 33 
7HI C20 H20  SING Y N 34 
7HI C21 C24  DOUB N N 35 
7HI C21 C16  SING N N 36 
7HI C21 H21  SING N N 37 
7HI C18 C22  DOUB N N 38 
7HI C22 C29  SING N N 39 
7HI C24 C18  SING N N 40 
7HI C24 H24  SING Y N 41 
7HI C23 C26  SING N N 42 
7HI C26 C32  DOUB Y N 43 
7HI C26 H26  SING Y N 44 
7HI O2  C3   DOUB Y N 45 
7HI N2  C3   SING N N 46 
7HI C3  C2   SING Y N 47 
7HI C32 N2   SING N N 48 
7HI N2  HN2  SING Y N 49 
7HI C29 C23  DOUB Y N 50 
7HI C23 H23  SING Y N 51 
7HI C18 H18  SING N N 52 
7HI C16 H16  SING N N 53 
7HI C2  C12  DOUB N N 54 
7HI C2  C1   SING N N 55 
7HI C27 H27  SING N N 56 
7HI C27 H27A SING N N 57 
7HI C19 C25  SING N N 58 
7HI C25 H25  SING N N 59 
7HI C25 H25A SING N N 60 
7HI C14 C19  SING N N 61 
7HI C19 H19  SING N N 62 
7HI C19 H19A SING N N 63 
7HI C14 C1   SING N N 64 
7HI C14 H14  SING Y N 65 
7HI C14 H14A SING N N 66 
7HI O4  C9   SING N N 67 
7HI C9  H9   SING N N 68 
7HI O4  HO4  SING N N 69 
7HI C11 C35  SING N N 70 
7HI C11 O3   SING N N 71 
7HI C11 H11  SING N N 72 
7HI O3  HO3  SING N N 73 
7HI C35 C36  SING N N 74 
7HI C35 H35  SING N N 75 
7HI C35 H35A SING N N 76 
7HI O6  C36  DOUB N N 77 
7HI C36 O7   SING N N 78 
7HI O7  HO7  SING N N 79 
# 
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 
7HI SMILES           ACDLabs              10.04 O=C(O)CC(O)CC(O)CCn1c(c(c2c1CCCCC2)C(=O)Nc4ccc(c3ccccc3)cc4)CC 
7HI InChI            InChI                1.02b 
InChI=1/C31H38N2O5/c1-2-27-30(31(38)32-23-15-13-22(14-16-23)21-9-5-3-6-10-21)26-11-7-4-8-12-28(26)33(27)18-17-24(34)19-25(35)20-29(36)37/h3,5-6,9-10,13-16,24-25,34-35H,2,4,7-8,11-12,17-20H2,1H3,(H,32,38)(H,36,37)/t24-,25-/m1/s1/f/h32,36H 
7HI InChIKey         InChI                1.02b OUBFNRRLNMXSKZ-QYKXEEQJDZ 
7HI SMILES_CANONICAL CACTVS               3.341 CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4 
7HI SMILES           CACTVS               3.341 CCc1n(CC[CH](O)C[CH](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4 
7HI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c(c2c(n1CC[C@H](C[C@H](CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4 
7HI SMILES           "OpenEye OEToolkits" 1.5.0 CCc1c(c2c(n1CCC(CC(CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4 
# 
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 
7HI "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid"     
7HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[2-ethyl-3-[(4-phenylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid" 
# 
