data_HU8 # _chem_comp.id HU8 _chem_comp.name "~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 Cl2 F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2019-05-10 _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 570.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HU8 _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 6Q9O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HU8 C2 C1 C 0 1 Y N N 10.862 4.156 15.131 4.429 -1.268 1.607 C2 HU8 1 HU8 C3 C2 C 0 1 Y N N 10.407 4.005 13.821 4.637 -0.460 0.499 C3 HU8 2 HU8 C41 C3 C 0 1 Y N N 13.992 5.373 10.513 -1.328 -3.036 1.074 C41 HU8 3 HU8 C43 C4 C 0 1 Y N N 13.391 4.614 9.508 -1.157 -3.994 0.091 C43 HU8 4 HU8 C45 C5 C 0 1 Y N N 12.072 4.873 9.133 -0.628 -3.641 -1.138 C45 HU8 5 HU8 C46 C6 C 0 1 Y N N 11.342 5.892 9.751 -0.270 -2.329 -1.386 C46 HU8 6 HU8 C49 C7 C 0 1 N N N 13.908 7.200 12.279 -1.165 -0.680 1.901 C49 HU8 7 HU8 C52 C8 C 0 1 N N N 15.342 7.551 12.097 -2.607 -0.243 1.923 C52 HU8 8 HU8 C56 C9 C 0 1 N N N 16.834 9.513 11.781 -4.466 0.926 2.978 C56 HU8 9 HU8 C57 C10 C 0 1 N N N 16.565 10.987 11.392 -4.683 1.928 4.113 C57 HU8 10 HU8 C11 C11 C 0 1 Y N N 10.585 7.601 12.568 1.118 0.558 -0.327 C11 HU8 11 HU8 C13 C12 C 0 1 Y N N 10.995 8.913 10.903 -0.851 0.911 -1.249 C13 HU8 12 HU8 C15 C13 C 0 1 Y N N 9.989 8.796 12.845 1.026 1.873 -0.753 C15 HU8 13 HU8 C16 C14 C 0 1 Y N N 9.115 9.266 13.925 2.068 2.910 -0.620 C16 HU8 14 HU8 C22 C15 C 0 1 N N N 11.508 9.410 9.560 -2.250 0.694 -1.767 C22 HU8 15 HU8 C24 C16 C 0 1 N N N 10.880 10.780 9.177 -3.174 1.778 -1.209 C24 HU8 16 HU8 C27 C17 C 0 1 N N N 11.325 11.167 7.743 -4.594 1.558 -1.734 C27 HU8 17 HU8 C30 C18 C 0 1 N N N 12.867 11.233 7.653 -4.589 1.630 -3.262 C30 HU8 18 HU8 F1 F1 F 0 1 N N N 10.951 3.072 15.913 5.483 -1.845 2.226 F1 HU8 19 HU8 C4 C19 C 0 1 Y N N 10.296 5.112 12.982 3.564 0.136 -0.133 C4 HU8 20 HU8 C6 C20 C 0 1 Y N N 10.656 6.375 13.450 2.270 -0.076 0.345 C6 HU8 21 HU8 C7 C21 C 0 1 Y N N 11.154 6.508 14.753 2.068 -0.891 1.461 C7 HU8 22 HU8 C9 C22 C 0 1 Y N N 11.250 5.403 15.604 3.146 -1.482 2.085 C9 HU8 23 HU8 N12 N1 N 0 1 Y N N 11.214 7.683 11.386 -0.080 -0.035 -0.650 N12 HU8 24 HU8 N14 N2 N 0 1 Y N N 10.301 9.604 11.713 -0.191 2.033 -1.312 N14 HU8 25 HU8 N17 N3 N 0 1 Y N N 8.523 8.460 14.761 1.981 4.206 -1.033 N17 HU8 26 HU8 N19 N4 N 0 1 Y N N 7.761 9.234 15.539 3.214 4.784 -0.686 N19 HU8 27 HU8 N20 N5 N 0 1 Y N N 7.875 10.493 15.125 3.917 3.861 -0.125 N20 HU8 28 HU8 N21 N6 N 0 1 Y N N 8.754 10.500 14.028 3.259 2.760 -0.075 N21 HU8 29 HU8 C33 C23 C 0 1 N N N 13.499 9.884 8.066 -3.664 0.546 -3.821 C33 HU8 30 HU8 C36 C24 C 0 1 N N N 13.060 9.485 9.497 -2.245 0.766 -3.295 C36 HU8 31 HU8 C39 C25 C 0 1 Y N N 11.949 6.664 10.770 -0.442 -1.366 -0.401 C39 HU8 32 HU8 C40 C26 C 0 1 Y N N 13.268 6.393 11.159 -0.972 -1.724 0.831 C40 HU8 33 HU8 CL1 CL1 CL 0 0 N N N 11.317 3.875 7.931 -0.414 -4.846 -2.369 CL1 HU8 34 HU8 O53 O1 O 0 1 N N N 16.217 6.691 12.147 -3.378 -0.654 1.081 O53 HU8 35 HU8 N54 N7 N 0 1 N N N 15.528 8.858 11.887 -3.041 0.604 2.877 N54 HU8 36 HU8 C61 C27 C 0 1 N N N 17.493 9.495 13.193 -5.258 -0.351 3.267 C61 HU8 37 HU8 C65 C28 C 0 1 N N N 17.758 8.871 10.713 -4.946 1.536 1.660 C65 HU8 38 HU8 CL2 CL2 CL 0 0 N N N 9.946 2.433 13.275 6.247 -0.198 -0.093 CL2 HU8 39 HU8 H1 H1 H 0 1 N N N 15.016 5.177 10.796 -1.745 -3.314 2.031 H1 HU8 40 HU8 H2 H2 H 0 1 N N N 13.946 3.826 9.021 -1.436 -5.019 0.284 H2 HU8 41 HU8 H3 H3 H 0 1 N N N 10.323 6.089 9.453 0.142 -2.053 -2.345 H3 HU8 42 HU8 H4 H4 H 0 1 N N N 13.343 8.138 12.382 -0.528 0.179 1.690 H4 HU8 43 HU8 H5 H5 H 0 1 N N N 13.820 6.615 13.207 -0.898 -1.100 2.871 H5 HU8 44 HU8 H6 H6 H 0 1 N N N 15.910 11.452 12.144 -4.119 2.838 3.908 H6 HU8 45 HU8 H7 H7 H 0 1 N N N 17.518 11.534 11.348 -5.744 2.168 4.189 H7 HU8 46 HU8 H8 H8 H 0 1 N N N 16.076 11.023 10.407 -4.342 1.493 5.053 H8 HU8 47 HU8 H9 H9 H 0 1 N N N 11.189 8.685 8.797 -2.606 -0.286 -1.450 H9 HU8 48 HU8 H10 H10 H 0 1 N N N 11.218 11.550 9.886 -3.177 1.727 -0.120 H10 HU8 49 HU8 H11 H11 H 0 1 N N N 9.783 10.704 9.213 -2.817 2.758 -1.525 H11 HU8 50 HU8 H12 H12 H 0 1 N N N 10.905 12.151 7.487 -4.950 0.578 -1.417 H12 HU8 51 HU8 H13 H13 H 0 1 N N N 10.953 10.414 7.033 -5.252 2.330 -1.336 H13 HU8 52 HU8 H14 H14 H 0 1 N N N 13.158 11.466 6.618 -5.600 1.473 -3.637 H14 HU8 53 HU8 H15 H15 H 0 1 N N N 13.234 12.024 8.324 -4.232 2.610 -3.579 H15 HU8 54 HU8 H16 H16 H 0 1 N N N 9.932 4.992 11.972 3.726 0.765 -0.996 H16 HU8 55 HU8 H17 H17 H 0 1 N N N 11.469 7.479 15.105 1.068 -1.058 1.836 H17 HU8 56 HU8 H18 H18 H 0 1 N N N 11.620 5.517 16.612 2.991 -2.109 2.951 H18 HU8 57 HU8 H19 H19 H 0 1 N N N 8.619 7.466 14.810 1.230 4.636 -1.472 H19 HU8 58 HU8 H20 H20 H 0 1 N N N 13.178 9.104 7.360 -4.021 -0.435 -3.504 H20 HU8 59 HU8 H21 H21 H 0 1 N N N 14.595 9.976 8.037 -3.661 0.596 -4.909 H21 HU8 60 HU8 H22 H22 H 0 1 N N N 13.485 8.503 9.751 -1.888 1.746 -3.612 H22 HU8 61 HU8 H23 H23 H 0 1 N N N 13.420 10.237 10.214 -1.586 -0.007 -3.693 H23 HU8 62 HU8 H24 H24 H 0 1 N N N 14.714 9.432 11.795 -2.409 1.000 3.497 H24 HU8 63 HU8 H25 H25 H 0 1 N N N 16.811 9.957 13.922 -4.916 -0.786 4.206 H25 HU8 64 HU8 H26 H26 H 0 1 N N N 17.697 8.455 13.489 -6.319 -0.112 3.342 H26 HU8 65 HU8 H27 H27 H 0 1 N N N 18.436 10.060 13.164 -5.103 -1.065 2.458 H27 HU8 66 HU8 H28 H28 H 0 1 N N N 17.955 7.822 10.981 -4.904 0.783 0.874 H28 HU8 67 HU8 H29 H29 H 0 1 N N N 17.266 8.912 9.730 -5.972 1.886 1.774 H29 HU8 68 HU8 H30 H30 H 0 1 N N N 18.708 9.423 10.671 -4.303 2.375 1.393 H30 HU8 69 # # 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 HU8 C30 C27 SING N N 1 HU8 C30 C33 SING N N 2 HU8 C27 C24 SING N N 3 HU8 CL1 C45 SING N N 4 HU8 C33 C36 SING N N 5 HU8 C45 C43 DOUB Y N 6 HU8 C45 C46 SING Y N 7 HU8 C24 C22 SING N N 8 HU8 C36 C22 SING N N 9 HU8 C43 C41 SING Y N 10 HU8 C22 C13 SING N N 11 HU8 C46 C39 DOUB Y N 12 HU8 C41 C40 DOUB Y N 13 HU8 C65 C56 SING N N 14 HU8 C39 C40 SING Y N 15 HU8 C39 N12 SING N N 16 HU8 C13 N12 SING Y N 17 HU8 C13 N14 DOUB Y N 18 HU8 C40 C49 SING N N 19 HU8 N12 C11 SING Y N 20 HU8 C57 C56 SING N N 21 HU8 N14 C15 SING Y N 22 HU8 C56 N54 SING N N 23 HU8 C56 C61 SING N N 24 HU8 N54 C52 SING N N 25 HU8 C52 O53 DOUB N N 26 HU8 C52 C49 SING N N 27 HU8 C11 C15 DOUB Y N 28 HU8 C11 C6 SING N N 29 HU8 C15 C16 SING N N 30 HU8 C4 C6 DOUB Y N 31 HU8 C4 C3 SING Y N 32 HU8 CL2 C3 SING N N 33 HU8 C6 C7 SING Y N 34 HU8 C3 C2 DOUB Y N 35 HU8 C16 N21 DOUB Y N 36 HU8 C16 N17 SING Y N 37 HU8 N21 N20 SING Y N 38 HU8 C7 C9 DOUB Y N 39 HU8 N17 N19 SING Y N 40 HU8 N20 N19 DOUB Y N 41 HU8 C2 C9 SING Y N 42 HU8 C2 F1 SING N N 43 HU8 C41 H1 SING N N 44 HU8 C43 H2 SING N N 45 HU8 C46 H3 SING N N 46 HU8 C49 H4 SING N N 47 HU8 C49 H5 SING N N 48 HU8 C57 H6 SING N N 49 HU8 C57 H7 SING N N 50 HU8 C57 H8 SING N N 51 HU8 C22 H9 SING N N 52 HU8 C24 H10 SING N N 53 HU8 C24 H11 SING N N 54 HU8 C27 H12 SING N N 55 HU8 C27 H13 SING N N 56 HU8 C30 H14 SING N N 57 HU8 C30 H15 SING N N 58 HU8 C4 H16 SING N N 59 HU8 C7 H17 SING N N 60 HU8 C9 H18 SING N N 61 HU8 N17 H19 SING N N 62 HU8 C33 H20 SING N N 63 HU8 C33 H21 SING N N 64 HU8 C36 H22 SING N N 65 HU8 C36 H23 SING N N 66 HU8 N54 H24 SING N N 67 HU8 C61 H25 SING N N 68 HU8 C61 H26 SING N N 69 HU8 C61 H27 SING N N 70 HU8 C65 H28 SING N N 71 HU8 C65 H29 SING N N 72 HU8 C65 H30 SING N N 73 # # 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 HU8 InChI InChI 1.03 "InChI=1S/C28H30Cl2FN7O/c1-28(2,3)33-23(39)14-17-9-11-19(29)15-22(17)38-25(18-10-12-21(31)20(30)13-18)24(26-34-36-37-35-26)32-27(38)16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H,33,39)(H,34,35,36,37)" HU8 InChIKey InChI 1.03 SFBXQXHCYMXGGU-UHFFFAOYSA-N HU8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5" HU8 SMILES CACTVS 3.385 "CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5" HU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl" HU8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl" # _pdbx_chem_comp_identifier.comp_id HU8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HU8 "Create component" 2018-12-19 EBI HU8 "Initial release" 2019-05-15 RCSB ##