data_HVW # _chem_comp.id HVW _chem_comp.name "(2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-21 _chem_comp.pdbx_modified_date 2019-02-01 _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 482.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVW _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 6QBS _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 HVW C1 C1 C 0 1 N N N -19.117 23.196 -9.831 7.021 5.134 -0.207 C1 HVW 1 HVW C2 C2 C 0 1 N N N -20.114 22.975 -8.994 6.601 4.146 0.543 C2 HVW 2 HVW C3 C3 C 0 1 N N N -20.529 21.706 -8.491 5.212 3.593 0.352 C3 HVW 3 HVW C7 C4 C 0 1 N N S -23.920 21.232 -6.972 4.242 -0.048 -0.321 C7 HVW 4 HVW C8 C5 C 0 1 N N N -24.628 22.524 -6.934 5.076 -0.318 -1.576 C8 HVW 5 HVW C9 C6 C 0 1 N N N -26.105 22.438 -6.685 5.227 -1.827 -1.773 C9 HVW 6 HVW C10 C7 C 0 1 N N N -26.612 23.876 -6.435 5.915 -2.100 -3.112 C10 HVW 7 HVW C11 C8 C 0 1 N N N -26.868 21.705 -7.840 6.072 -2.408 -0.638 C11 HVW 8 HVW C13 C9 C 0 1 N N S -23.799 18.997 -5.804 2.210 -0.765 0.783 C13 HVW 9 HVW C14 C10 C 0 1 N N N -24.831 18.064 -6.446 2.472 -2.178 1.307 C14 HVW 10 HVW C19 C11 C 0 1 Y N N -24.196 19.014 -3.329 0.095 -1.060 -0.521 C19 HVW 11 HVW C20 C12 C 0 1 Y N N -23.881 18.603 -2.066 -1.262 -0.877 -0.691 C20 HVW 12 HVW C21 C13 C 0 1 Y N N -22.851 17.698 -1.844 -1.995 -0.185 0.271 C21 HVW 13 HVW C22 C14 C 0 1 Y N N -22.439 17.626 -4.195 0.004 0.122 1.564 C22 HVW 14 HVW C24 C15 C 0 1 Y N N -22.536 17.242 -0.464 -3.455 0.014 0.095 C24 HVW 15 HVW C27 C16 C 0 1 Y N N -21.823 16.451 2.107 -6.178 0.384 -0.234 C27 HVW 16 HVW C33 C17 C 0 1 N N N -22.769 16.280 4.697 -8.665 -0.821 0.360 C33 HVW 17 HVW N4 N1 N 0 1 N N N -21.911 21.479 -8.210 5.290 2.149 0.118 N4 HVW 18 HVW C5 C18 C 0 1 N N N -22.444 21.550 -6.983 4.163 1.437 -0.080 C5 HVW 19 HVW O6 O1 O 0 1 N N N -21.804 21.816 -5.967 3.084 1.992 -0.066 O6 HVW 20 HVW N12 N2 N 0 1 N N N -24.298 20.394 -5.811 2.889 -0.587 -0.507 N12 HVW 21 HVW F15 F1 F 0 1 N N N -25.976 18.067 -5.835 2.091 -3.112 0.338 F15 HVW 22 HVW F16 F2 F 0 1 N N N -25.131 18.440 -7.698 3.834 -2.326 1.589 F16 HVW 23 HVW F17 F3 F 0 1 N N N -24.395 16.839 -6.478 1.729 -2.388 2.474 F17 HVW 24 HVW C18 C19 C 0 1 Y N N -23.483 18.541 -4.405 0.728 -0.562 0.604 C18 HVW 25 HVW C23 C20 C 0 1 Y N N -22.137 17.208 -2.919 -1.352 0.320 1.400 C23 HVW 26 HVW C25 C21 C 0 1 Y N N -22.911 18.007 0.634 -4.099 -0.496 -1.031 C25 HVW 27 HVW C26 C22 C 0 1 Y N N -22.550 17.611 1.919 -5.457 -0.308 -1.189 C26 HVW 28 HVW C28 C23 C 0 1 Y N N -21.786 16.079 -0.250 -4.187 0.707 1.056 C28 HVW 29 HVW C29 C24 C 0 1 Y N N -21.437 15.688 1.034 -5.545 0.889 0.887 C29 HVW 30 HVW S30 S1 S 0 1 N N N -21.367 15.973 3.743 -7.912 0.620 -0.444 S30 HVW 31 HVW O31 O2 O 0 1 N N N -21.136 14.561 3.752 -8.196 1.804 0.289 O31 HVW 32 HVW O32 O3 O 0 1 N N N -20.326 16.849 4.194 -8.106 0.565 -1.850 O32 HVW 33 HVW H58 H1 H 0 1 N N N -18.528 22.369 -10.200 8.017 5.531 -0.070 H58 HVW 34 HVW H57 H2 H 0 1 N N N -18.890 24.204 -10.147 6.374 5.550 -0.966 H57 HVW 35 HVW H1 H3 H 0 1 N N N -20.669 23.838 -8.658 7.249 3.728 1.299 H1 HVW 36 HVW H55 H4 H 0 1 N N N -20.225 20.953 -9.233 4.618 3.785 1.246 H55 HVW 37 HVW H56 H5 H 0 1 N N N -19.980 21.539 -7.553 4.744 4.076 -0.506 H56 HVW 38 HVW H44 H6 H 0 1 N N N -24.177 20.702 -7.901 4.711 -0.531 0.537 H44 HVW 39 HVW H46 H7 H 0 1 N N N -24.183 23.132 -6.133 4.577 0.114 -2.443 H46 HVW 40 HVW H45 H8 H 0 1 N N N -24.475 23.024 -7.902 6.061 0.134 -1.461 H45 HVW 41 HVW H47 H9 H 0 1 N N N -26.267 21.860 -5.763 4.242 -2.295 -1.769 H47 HVW 42 HVW H49 H10 H 0 1 N N N -26.036 24.331 -5.615 6.899 -1.633 -3.117 H49 HVW 43 HVW H50 H11 H 0 1 N N N -26.484 24.474 -7.349 6.022 -3.176 -3.253 H50 HVW 44 HVW H48 H12 H 0 1 N N N -27.677 23.847 -6.163 5.312 -1.686 -3.921 H48 HVW 45 HVW H52 H13 H 0 1 N N N -27.942 21.671 -7.606 7.079 -1.995 -0.687 H52 HVW 46 HVW H53 H14 H 0 1 N N N -26.715 22.249 -8.784 5.620 -2.151 0.320 H53 HVW 47 HVW H51 H15 H 0 1 N N N -26.482 20.680 -7.942 6.118 -3.493 -0.738 H51 HVW 48 HVW H42 H16 H 0 1 N N N -22.877 18.949 -6.402 2.593 -0.036 1.498 H42 HVW 49 HVW H40 H17 H 0 1 N N N -25.006 19.711 -3.483 0.664 -1.597 -1.266 H40 HVW 50 HVW H41 H18 H 0 1 N N N -24.441 18.987 -1.226 -1.756 -1.270 -1.567 H41 HVW 51 HVW H39 H19 H 0 1 N N N -21.873 17.250 -5.035 0.504 0.512 2.439 H39 HVW 52 HVW H59 H20 H 0 1 N N N -22.568 16.006 5.743 -8.381 -0.840 1.412 H59 HVW 53 HVW H61 H21 H 0 1 N N N -23.024 17.348 4.640 -9.750 -0.758 0.278 H61 HVW 54 HVW H60 H22 H 0 1 N N N -23.610 15.681 4.316 -8.316 -1.732 -0.127 H60 HVW 55 HVW H54 H23 H 0 1 N N N -22.516 21.254 -8.974 6.152 1.705 0.106 H54 HVW 56 HVW H43 H24 H 0 1 N N N -23.951 20.843 -4.988 2.347 0.000 -1.123 H43 HVW 57 HVW H38 H26 H 0 1 N N N -21.341 16.496 -2.759 -1.916 0.854 2.150 H38 HVW 58 HVW H37 H27 H 0 1 N N N -23.484 18.911 0.490 -3.536 -1.037 -1.777 H37 HVW 59 HVW H34 H28 H 0 1 N N N -22.838 18.211 2.770 -5.957 -0.704 -2.061 H34 HVW 60 HVW H36 H29 H 0 1 N N N -21.476 15.480 -1.094 -3.694 1.100 1.933 H36 HVW 61 HVW H35 H30 H 0 1 N N N -20.863 14.786 1.189 -6.114 1.426 1.632 H35 HVW 62 # 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 HVW C1 C2 DOUB N N 1 HVW C2 C3 SING N N 2 HVW C3 N4 SING N N 3 HVW N4 C5 SING N N 4 HVW C11 C9 SING N N 5 HVW F16 C14 SING N N 6 HVW C5 C7 SING N N 7 HVW C5 O6 DOUB N N 8 HVW C7 C8 SING N N 9 HVW C7 N12 SING N N 10 HVW C8 C9 SING N N 11 HVW C9 C10 SING N N 12 HVW F17 C14 SING N N 13 HVW C14 F15 SING N N 14 HVW C14 C13 SING N N 15 HVW N12 C13 SING N N 16 HVW C13 C18 SING N N 17 HVW C18 C22 DOUB Y N 18 HVW C18 C19 SING Y N 19 HVW C22 C23 SING Y N 20 HVW C19 C20 DOUB Y N 21 HVW C23 C21 DOUB Y N 22 HVW C20 C21 SING Y N 23 HVW C21 C24 SING N N 24 HVW C24 C28 DOUB Y N 25 HVW C24 C25 SING Y N 26 HVW C28 C29 SING Y N 27 HVW C25 C26 DOUB Y N 28 HVW C29 C27 DOUB Y N 29 HVW C26 C27 SING Y N 30 HVW C27 S30 SING N N 31 HVW S30 O31 DOUB N N 32 HVW S30 O32 DOUB N N 33 HVW S30 C33 SING N N 34 HVW C1 H58 SING N N 35 HVW C1 H57 SING N N 36 HVW C2 H1 SING N N 37 HVW C3 H55 SING N N 38 HVW C3 H56 SING N N 39 HVW C7 H44 SING N N 40 HVW C8 H46 SING N N 41 HVW C8 H45 SING N N 42 HVW C9 H47 SING N N 43 HVW C10 H49 SING N N 44 HVW C10 H50 SING N N 45 HVW C10 H48 SING N N 46 HVW C11 H52 SING N N 47 HVW C11 H53 SING N N 48 HVW C11 H51 SING N N 49 HVW C13 H42 SING N N 50 HVW C19 H40 SING N N 51 HVW C20 H41 SING N N 52 HVW C22 H39 SING N N 53 HVW C33 H59 SING N N 54 HVW C33 H61 SING N N 55 HVW C33 H60 SING N N 56 HVW N4 H54 SING N N 57 HVW N12 H43 SING N N 58 HVW C23 H38 SING N N 59 HVW C25 H37 SING N N 60 HVW C26 H34 SING N N 61 HVW C28 H36 SING N N 62 HVW C29 H35 SING N N 63 # 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 HVW InChI InChI 1.03 "InChI=1S/C24H29F3N2O3S/c1-5-14-28-23(30)21(15-16(2)3)29-22(24(25,26)27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)33(4,31)32/h5-13,16,21-22,29H,1,14-15H2,2-4H3,(H,28,30)/t21-,22-/m0/s1" HVW InChIKey InChI 1.03 HWJULRRDJXNVSU-VXKWHMMOSA-N HVW SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C" HVW SMILES CACTVS 3.385 "CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C" HVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NCC=C)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F" HVW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NCC=C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F" # 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 HVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVW "Create component" 2018-12-21 EBI HVW "Initial release" 2019-02-06 RCSB #