data_6HI # _chem_comp.id 6HI _chem_comp.name "(3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 F2 N3 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 515.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HI _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 3CD0 _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 6HI N3 N3 N 0 1 Y N N -31.714 29.794 11.223 -1.733 0.348 0.554 N3 6HI 1 6HI C4 C4 C 0 1 N N N -28.415 32.349 9.216 0.957 -3.219 0.204 C4 6HI 2 6HI C5 C5 C 0 1 Y N N -30.883 28.963 10.617 -0.468 0.725 0.778 C5 6HI 3 6HI C6 C6 C 0 1 N N N -29.012 32.163 10.607 -0.215 -2.862 1.120 C6 6HI 4 6HI C7 C7 C 0 1 N N N -28.449 29.093 9.525 1.748 -0.450 1.320 C7 6HI 5 6HI C8 C8 C 0 1 N N N -27.437 28.679 10.580 2.537 -0.441 0.009 C8 6HI 6 6HI C10 C10 C 0 1 N N N -25.353 27.401 11.119 4.828 -0.487 -0.987 C10 6HI 7 6HI C13 C13 C 0 1 N N N -27.954 32.107 11.706 0.187 -3.099 2.578 C13 6HI 8 6HI C15 C15 C 0 1 Y N N -31.621 25.777 8.748 1.428 3.833 1.716 C15 6HI 9 6HI C17 C17 C 0 1 Y N N -33.812 34.891 11.008 -6.744 -0.854 -1.901 C17 6HI 10 6HI C20 C20 C 0 1 Y N N -33.938 36.236 10.667 -7.782 -0.037 -2.306 C20 6HI 11 6HI C21 C21 C 0 1 Y N N -30.861 26.591 11.303 -0.398 3.016 -0.206 C21 6HI 12 6HI C24 C24 C 0 1 Y N N -31.036 25.244 11.029 0.077 4.311 -0.212 C24 6HI 13 6HI C26 C26 C 0 1 Y N N -34.351 35.411 13.300 -7.338 -0.477 0.389 C26 6HI 14 6HI F2 F2 F 0 1 N N N -34.391 38.459 11.316 -9.616 1.359 -1.758 F2 6HI 15 6HI C29 C29 C 0 1 Y N N -34.276 37.165 11.646 -8.600 0.561 -1.363 C29 6HI 16 6HI C23 C23 C 0 1 Y N N -34.481 36.759 12.961 -8.377 0.340 -0.014 C23 6HI 17 6HI C32 C32 C 0 1 Y N N -34.020 34.474 12.325 -6.522 -1.074 -0.554 C32 6HI 18 6HI C1 C1 C 0 1 N N N -33.895 33.017 12.706 -5.393 -1.970 -0.113 C1 6HI 19 6HI N2 N2 N 0 1 N N N -33.057 32.322 11.738 -4.178 -1.171 0.068 N2 6HI 20 6HI C3 C3 C 0 1 N N N -31.743 32.182 11.898 -3.034 -1.765 0.462 C3 6HI 21 6HI O2 O2 O 0 1 N N N -31.187 32.636 12.888 -3.010 -2.964 0.667 O2 6HI 22 6HI C2 C2 C 0 1 Y N N -31.105 30.995 11.260 -1.811 -0.962 0.644 C2 6HI 23 6HI N4 N4 N 0 1 Y N N -29.884 30.953 10.679 -0.569 -1.453 0.934 N4 6HI 24 6HI C12 C12 C 0 1 Y N N -29.654 29.691 10.233 0.272 -0.398 1.019 C12 6HI 25 6HI C27 C27 C 0 1 Y N N -31.050 27.529 10.301 0.040 2.120 0.767 C27 6HI 26 6HI C30 C30 C 0 1 Y N N -31.421 24.842 9.757 0.989 4.721 0.747 C30 6HI 27 6HI F1 F1 F 0 1 N N N -31.577 23.538 9.505 1.452 5.990 0.737 F1 6HI 28 6HI C18 C18 C 0 1 Y N N -31.441 27.130 9.023 0.958 2.536 1.730 C18 6HI 29 6HI C9 C9 C 0 1 N N R -26.191 28.006 9.994 4.027 -0.621 0.310 C9 6HI 30 6HI O4 O4 O 0 1 N N N -25.390 28.967 9.325 4.246 -1.915 0.874 O4 6HI 31 6HI C11 C11 C 0 1 N N R -25.970 26.130 11.699 6.324 -0.542 -0.670 C11 6HI 32 6HI O3 O3 O 0 1 N N N -25.925 25.077 10.753 6.654 -1.832 -0.153 O3 6HI 33 6HI C35 C35 C 0 1 N N N -25.191 25.730 12.934 7.125 -0.284 -1.948 C35 6HI 34 6HI C36 C36 C 0 1 N N N -25.851 24.584 13.646 8.593 -0.216 -1.614 C36 6HI 35 6HI O7 O7 O 0 1 N N N -25.496 23.436 13.416 8.961 -0.359 -0.472 O7 6HI 36 6HI O6 O6 O 0 1 N N N -26.797 24.834 14.549 9.493 0.003 -2.586 O6 6HI 37 6HI H4 H4 H 0 1 N N N -29.224 32.394 8.472 1.853 -2.697 0.540 H4 6HI 38 6HI H4A H4A H 0 1 N N N -27.838 33.285 9.187 1.129 -4.295 0.236 H4A 6HI 39 6HI H4B H4B H 0 1 N N N -27.752 31.502 8.986 0.724 -2.919 -0.818 H4B 6HI 40 6HI H6 H6 H 0 1 N N N -29.629 33.056 10.784 -1.073 -3.488 0.874 H6 6HI 41 6HI H7 H7 H 0 1 N N N -28.757 28.216 8.937 1.973 -1.362 1.874 H7 6HI 42 6HI H7A H7A H 0 1 N N N -28.005 29.832 8.842 2.027 0.417 1.919 H7A 6HI 43 6HI H8 H8 H 0 1 N N N -27.118 29.581 11.123 2.194 -1.257 -0.627 H8 6HI 44 6HI H8A H8A H 0 1 N N N -27.928 27.945 11.236 2.381 0.509 -0.502 H8A 6HI 45 6HI H10 H10 H 0 1 N N N -24.360 27.152 10.716 4.569 -1.305 -1.660 H10 6HI 46 6HI H10A H10A H 0 0 N N N -25.297 28.143 11.929 4.592 0.464 -1.464 H10A 6HI 47 6HI H13 H13 H 0 1 N N N -26.953 32.094 11.251 1.110 -2.561 2.792 H13 6HI 48 6HI H13A H13A H 0 0 N N N -28.051 32.991 12.353 -0.604 -2.740 3.236 H13A 6HI 49 6HI H13B H13B H 0 0 N N N -28.096 31.196 12.306 0.340 -4.166 2.743 H13B 6HI 50 6HI H15 H15 H 0 1 N N N -31.914 25.457 7.759 2.142 4.156 2.458 H15 6HI 51 6HI H17 H17 H 0 1 N N N -33.552 34.167 10.250 -6.108 -1.324 -2.636 H17 6HI 52 6HI H20 H20 H 0 1 N N N -33.774 36.556 9.648 -7.955 0.135 -3.358 H20 6HI 53 6HI H21 H21 H 0 1 N N N -30.578 26.909 12.296 -1.109 2.697 -0.953 H21 6HI 54 6HI H24 H24 H 0 1 N N N -30.873 24.509 11.803 -0.262 5.006 -0.966 H24 6HI 55 6HI H26 H26 H 0 1 N N N -34.508 35.094 14.321 -7.164 -0.650 1.441 H26 6HI 56 6HI H23 H23 H 0 1 N N N -34.740 37.485 13.718 -9.015 0.805 0.723 H23 6HI 57 6HI H1 H1 H 0 1 N N N -33.439 32.939 13.704 -5.656 -2.449 0.829 H1 6HI 58 6HI H1A H1A H 0 1 N N N -34.895 32.558 12.716 -5.217 -2.732 -0.872 H1A 6HI 59 6HI HN2 HN2 H 0 1 N N N -33.486 31.935 10.922 -4.197 -0.216 -0.096 HN2 6HI 60 6HI H18 H18 H 0 1 N N N -31.603 27.867 8.250 1.300 1.845 2.485 H18 6HI 61 6HI H9 H9 H 0 1 N N N -26.517 27.224 9.292 4.349 0.144 1.016 H9 6HI 62 6HI HO4 HO4 H 0 1 N N N -25.211 29.693 9.910 3.981 -2.645 0.298 HO4 6HI 63 6HI H11 H11 H 0 1 N N N -27.022 26.324 11.956 6.566 0.220 0.071 H11 6HI 64 6HI HO3 HO3 H 0 1 N N N -25.915 25.440 9.875 6.464 -2.560 -0.761 HO3 6HI 65 6HI H35 H35 H 0 1 N N N -24.178 25.426 12.633 6.951 -1.094 -2.656 H35 6HI 66 6HI H35A H35A H 0 0 N N N -25.155 26.591 13.618 6.809 0.660 -2.391 H35A 6HI 67 6HI HO6 HO6 H 0 1 N N N -27.097 24.016 14.928 10.423 0.039 -2.324 HO6 6HI 68 # 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 6HI C5 N3 SING Y N 1 6HI N3 C2 DOUB Y N 2 6HI C4 C6 SING N N 3 6HI C4 H4 SING N N 4 6HI C4 H4A SING N N 5 6HI C4 H4B SING N N 6 6HI C12 C5 DOUB Y N 7 6HI C27 C5 SING Y N 8 6HI C6 N4 SING N N 9 6HI C6 C13 SING N N 10 6HI C6 H6 SING N N 11 6HI C7 C12 SING N N 12 6HI C7 C8 SING N N 13 6HI C7 H7 SING N N 14 6HI C7 H7A SING N N 15 6HI C9 C8 SING N N 16 6HI C8 H8 SING N N 17 6HI C8 H8A SING N N 18 6HI C9 C10 SING N N 19 6HI C10 C11 SING N N 20 6HI C10 H10 SING N N 21 6HI C10 H10A SING N N 22 6HI C13 H13 SING N N 23 6HI C13 H13A SING N N 24 6HI C13 H13B SING N N 25 6HI C15 C18 DOUB Y N 26 6HI C15 C30 SING Y N 27 6HI C15 H15 SING N N 28 6HI C20 C17 DOUB Y N 29 6HI C17 C32 SING Y N 30 6HI C17 H17 SING N N 31 6HI C20 C29 SING Y N 32 6HI C20 H20 SING N N 33 6HI C27 C21 DOUB Y N 34 6HI C24 C21 SING Y N 35 6HI C21 H21 SING N N 36 6HI C30 C24 DOUB Y N 37 6HI C24 H24 SING N N 38 6HI C32 C26 DOUB Y N 39 6HI C23 C26 SING Y N 40 6HI C26 H26 SING N N 41 6HI F2 C29 SING N N 42 6HI C29 C23 DOUB Y N 43 6HI C23 H23 SING N N 44 6HI C32 C1 SING N N 45 6HI N2 C1 SING N N 46 6HI C1 H1 SING N N 47 6HI C1 H1A SING N N 48 6HI N2 C3 SING N N 49 6HI N2 HN2 SING N N 50 6HI C2 C3 SING N N 51 6HI C3 O2 DOUB N N 52 6HI N4 C2 SING Y N 53 6HI C12 N4 SING Y N 54 6HI C18 C27 SING Y N 55 6HI F1 C30 SING N N 56 6HI C18 H18 SING N N 57 6HI O4 C9 SING N N 58 6HI C9 H9 SING N N 59 6HI O4 HO4 SING N N 60 6HI O3 C11 SING N N 61 6HI C11 C35 SING N N 62 6HI C11 H11 SING N N 63 6HI O3 HO3 SING N N 64 6HI C35 C36 SING N N 65 6HI C35 H35 SING N N 66 6HI C35 H35A SING N N 67 6HI O7 C36 DOUB N N 68 6HI C36 O6 SING N N 69 6HI O6 HO6 SING N N 70 # 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 6HI SMILES ACDLabs 10.04 "O=C(NCc1ccc(F)cc1)c2nc(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3" 6HI SMILES_CANONICAL CACTVS 3.341 "CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3" 6HI SMILES CACTVS 3.341 "CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3" 6HI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CC[C@H](C[C@H](CC(=O)O)O)O" 6HI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O" 6HI InChI InChI 1.03 "InChI=1S/C27H31F2N3O5/c1-16(2)32-23(12-11-21(33)13-22(34)14-24(35)36)25(18-5-9-20(29)10-6-18)31-26(32)27(37)30-15-17-3-7-19(28)8-4-17/h3-10,16,21-22,33-34H,11-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1" 6HI InChIKey InChI 1.03 KNKKPGAQSAHIHV-FGZHOGPDSA-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 6HI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid" 6HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[5-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoyl]-3-propan-2-yl-imidazol-4-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 6HI "Create component" 2008-02-27 RCSB 6HI "Modify aromatic_flag" 2011-06-04 RCSB 6HI "Modify descriptor" 2011-06-04 RCSB #