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 2011-06-04 _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 Y 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 Y 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 N N 22 7HI C10 H10A SING N N 23 7HI C13 H13 SING N N 24 7HI C13 H13A SING N N 25 7HI C13 H13B SING N N 26 7HI C16 C15 DOUB Y N 27 7HI C15 C22 SING Y N 28 7HI C15 H15 SING N N 29 7HI C20 C17 DOUB Y N 30 7HI C17 C32 SING Y N 31 7HI C17 H17 SING N N 32 7HI C29 C20 SING Y N 33 7HI C20 H20 SING N N 34 7HI C21 C24 DOUB Y N 35 7HI C21 C16 SING Y N 36 7HI C21 H21 SING N N 37 7HI C18 C22 DOUB Y N 38 7HI C22 C29 SING Y N 39 7HI C24 C18 SING Y N 40 7HI C24 H24 SING N N 41 7HI C23 C26 SING Y N 42 7HI C26 C32 DOUB Y N 43 7HI C26 H26 SING N N 44 7HI O2 C3 DOUB N N 45 7HI N2 C3 SING N N 46 7HI C3 C2 SING N N 47 7HI C32 N2 SING N N 48 7HI N2 HN2 SING N N 49 7HI C29 C23 DOUB Y N 50 7HI C23 H23 SING N N 51 7HI C18 H18 SING N N 52 7HI C16 H16 SING N N 53 7HI C2 C12 DOUB Y N 54 7HI C2 C1 SING Y 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 N 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 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" 7HI InChI InChI 1.03 "InChI=1S/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" 7HI InChIKey InChI 1.03 OUBFNRRLNMXSKZ-JWQCQUIFSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HI "Create component" 2008-02-27 RCSB 7HI "Modify aromatic_flag" 2011-06-04 RCSB 7HI "Modify descriptor" 2011-06-04 RCSB #