data_HUT # _chem_comp.id HUT _chem_comp.name "(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H39 N3 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 2019-03-22 _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 397.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUT _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 6QAC _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 HUT C01 C1 C 0 1 N N N 12.175 49.424 39.033 4.867 -5.178 1.093 C01 HUT 1 HUT C02 C2 C 0 1 N N N 13.406 48.575 39.368 3.743 -4.193 1.421 C02 HUT 2 HUT C03 C3 C 0 1 N N N 13.333 47.121 38.832 3.712 -3.085 0.366 C03 HUT 3 HUT C04 C4 C 0 1 N N N 14.208 46.150 39.662 2.587 -2.101 0.693 C04 HUT 4 HUT C06 C5 C 0 1 N N S 15.359 43.985 39.595 1.428 -0.125 -0.092 C06 HUT 5 HUT C07 C6 C 0 1 N N N 15.587 42.712 38.780 1.725 1.226 -0.745 C07 HUT 6 HUT C08 C7 C 0 1 Y N N 15.956 41.589 39.618 2.898 1.872 -0.054 C08 HUT 7 HUT C09 C8 C 0 1 Y N N 17.210 41.001 39.653 2.842 2.768 0.945 C09 HUT 8 HUT C11 C9 C 0 1 Y N N 15.900 39.917 41.162 5.033 2.454 0.553 C11 HUT 9 HUT C12 C10 C 0 1 Y N N 15.127 40.932 40.555 4.315 1.636 -0.338 C12 HUT 10 HUT C13 C11 C 0 1 Y N N 13.793 41.073 40.966 5.001 0.825 -1.245 C13 HUT 11 HUT C14 C12 C 0 1 Y N N 13.275 40.212 41.934 6.368 0.831 -1.261 C14 HUT 12 HUT C15 C13 C 0 1 Y N N 14.043 39.199 42.512 7.080 1.637 -0.383 C15 HUT 13 HUT C16 C14 C 0 1 Y N N 15.374 39.032 42.140 6.423 2.444 0.519 C16 HUT 14 HUT C17 C15 C 0 1 N N N 16.749 44.663 39.821 0.179 -0.712 -0.697 C17 HUT 15 HUT C19 C16 C 0 1 N N N 18.414 45.446 41.459 -2.247 -0.890 -0.841 C19 HUT 16 HUT C20 C17 C 0 1 N N N 19.318 44.544 42.312 -3.476 -0.280 -0.164 C20 HUT 17 HUT C21 C18 C 0 1 N N N 19.898 43.398 41.466 -4.745 -0.875 -0.777 C21 HUT 18 HUT C22 C19 C 0 1 N N N 20.737 42.417 42.280 -5.974 -0.265 -0.100 C22 HUT 19 HUT C23 C20 C 0 1 N N N 22.136 43.000 42.719 -7.250 -0.952 -0.627 C23 HUT 20 HUT C24 C21 C 0 1 N N N 23.426 42.379 42.159 -8.386 -0.771 0.265 C24 HUT 21 HUT C25 C22 C 0 1 N N N 23.786 41.025 42.753 -8.774 0.713 0.428 C25 HUT 22 HUT C26 C23 C 0 1 N N N 22.605 40.378 43.480 -7.834 1.347 1.418 C26 HUT 23 HUT C27 C24 C 0 1 N N N 21.472 39.923 42.544 -6.634 2.031 0.738 C27 HUT 24 HUT C28 C25 C 0 1 N N N 20.855 41.018 41.655 -6.053 1.202 -0.424 C28 HUT 25 HUT N05 N1 N 0 1 N N N 14.504 44.946 38.906 2.557 -1.037 -0.320 N05 HUT 26 HUT N10 N2 N 0 1 Y N N 17.196 39.964 40.597 4.108 3.129 1.319 N10 HUT 27 HUT N18 N3 N 0 1 N N N 17.148 44.809 41.142 -1.032 -0.320 -0.254 N18 HUT 28 HUT O29 O1 O 0 1 N N N 17.474 45.061 38.897 0.263 -1.536 -1.582 O29 HUT 29 HUT H1 H1 H 0 1 N N N 12.303 50.436 39.445 4.692 -5.616 0.111 H1 HUT 30 HUT H2 H2 H 0 1 N N N 12.058 49.485 37.941 5.822 -4.651 1.090 H2 HUT 31 HUT H3 H3 H 0 1 N N N 11.279 48.960 39.472 4.890 -5.967 1.845 H3 HUT 32 HUT H4 H4 H 0 1 N N N 13.512 48.536 40.462 2.789 -4.719 1.423 H4 HUT 33 HUT H5 H5 H 0 1 N N N 14.291 49.061 38.931 3.919 -3.754 2.403 H5 HUT 34 HUT H6 H6 H 0 1 N N N 12.288 46.780 38.873 4.666 -2.559 0.363 H6 HUT 35 HUT H7 H7 H 0 1 N N N 13.682 47.110 37.789 3.536 -3.524 -0.617 H7 HUT 36 HUT H8 H8 H 0 1 N N N 15.151 46.651 39.926 1.633 -2.627 0.696 H8 HUT 37 HUT H9 H9 H 0 1 N N N 13.669 45.875 40.581 2.763 -1.662 1.675 H9 HUT 38 HUT H10 H10 H 0 1 N N N 14.928 43.721 40.572 1.283 0.013 0.979 H10 HUT 39 HUT H11 H11 H 0 1 N N N 14.660 42.464 38.242 1.962 1.077 -1.799 H11 HUT 40 HUT H12 H12 H 0 1 N N N 16.394 42.894 38.055 0.851 1.872 -0.658 H12 HUT 41 HUT H13 H13 H 0 1 N N N 18.059 41.293 39.052 1.933 3.148 1.386 H13 HUT 42 HUT H14 H14 H 0 1 N N N 13.171 41.844 40.536 4.454 0.195 -1.930 H14 HUT 43 HUT H15 H15 H 0 1 N N N 12.248 40.333 42.246 6.898 0.204 -1.962 H15 HUT 44 HUT H16 H16 H 0 1 N N N 13.603 38.544 43.249 8.160 1.630 -0.408 H16 HUT 45 HUT H17 H17 H 0 1 N N N 15.985 38.257 42.579 6.986 3.068 1.198 H17 HUT 46 HUT H18 H18 H 0 1 N N N 18.936 45.685 40.520 -2.250 -1.970 -0.694 H18 HUT 47 HUT H19 H19 H 0 1 N N N 18.215 46.375 42.014 -2.273 -0.668 -1.908 H19 HUT 48 HUT H20 H20 H 0 1 N N N 20.144 45.144 42.721 -3.450 -0.501 0.903 H20 HUT 49 HUT H21 H21 H 0 1 N N N 18.728 44.120 43.138 -3.473 0.800 -0.311 H21 HUT 50 HUT H22 H22 H 0 1 N N N 20.532 43.831 40.678 -4.771 -0.654 -1.844 H22 HUT 51 HUT H23 H23 H 0 1 N N N 19.065 42.847 41.005 -4.747 -1.955 -0.630 H23 HUT 52 HUT H24 H24 H 0 1 N N N 20.185 42.270 43.220 -5.903 -0.402 0.979 H24 HUT 53 HUT H25 H25 H 0 1 N N N 22.189 42.913 43.814 -7.498 -0.537 -1.603 H25 HUT 54 HUT H26 H26 H 0 1 N N N 22.143 44.063 42.434 -7.057 -2.020 -0.737 H26 HUT 55 HUT H27 H27 H 0 1 N N N 23.304 42.256 41.073 -9.240 -1.317 -0.136 H27 HUT 56 HUT H28 H28 H 0 1 N N N 24.256 43.073 42.359 -8.136 -1.180 1.244 H28 HUT 57 HUT H29 H29 H 0 1 N N N 24.111 40.357 41.941 -8.690 1.221 -0.533 H29 HUT 58 HUT H30 H30 H 0 1 N N N 24.611 41.160 43.468 -9.797 0.786 0.796 H30 HUT 59 HUT H31 H31 H 0 1 N N N 22.194 41.109 44.192 -8.382 2.090 1.998 H31 HUT 60 HUT H32 H32 H 0 1 N N N 22.975 39.499 44.029 -7.463 0.576 2.094 H32 HUT 61 HUT H33 H33 H 0 1 N N N 20.669 39.502 43.167 -6.953 3.000 0.353 H33 HUT 62 HUT H34 H34 H 0 1 N N N 21.874 39.140 41.884 -5.852 2.189 1.481 H34 HUT 63 HUT H35 H35 H 0 1 N N N 19.843 40.690 41.373 -5.051 1.568 -0.651 H35 HUT 64 HUT H36 H36 H 0 1 N N N 21.477 41.106 40.752 -6.683 1.336 -1.302 H36 HUT 65 HUT H37 H37 H 0 1 N N N 14.960 45.216 38.058 2.526 -1.426 -1.251 H37 HUT 66 HUT H39 H39 H 0 1 N N N 17.963 39.366 40.829 4.322 3.764 2.020 H39 HUT 67 HUT H40 H40 H 0 1 N N N 16.561 44.474 41.879 -1.099 0.340 0.455 H40 HUT 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 HUT C07 C06 SING N N 1 HUT C07 C08 SING N N 2 HUT C03 C02 SING N N 3 HUT C03 C04 SING N N 4 HUT O29 C17 DOUB N N 5 HUT N05 C06 SING N N 6 HUT N05 C04 SING N N 7 HUT C01 C02 SING N N 8 HUT C06 C17 SING N N 9 HUT C08 C09 DOUB Y N 10 HUT C08 C12 SING Y N 11 HUT C09 N10 SING Y N 12 HUT C17 N18 SING N N 13 HUT C12 C13 DOUB Y N 14 HUT C12 C11 SING Y N 15 HUT N10 C11 SING Y N 16 HUT C13 C14 SING Y N 17 HUT N18 C19 SING N N 18 HUT C11 C16 DOUB Y N 19 HUT C19 C20 SING N N 20 HUT C21 C22 SING N N 21 HUT C21 C20 SING N N 22 HUT C28 C22 SING N N 23 HUT C28 C27 SING N N 24 HUT C14 C15 DOUB Y N 25 HUT C16 C15 SING Y N 26 HUT C24 C23 SING N N 27 HUT C24 C25 SING N N 28 HUT C22 C23 SING N N 29 HUT C27 C26 SING N N 30 HUT C25 C26 SING N N 31 HUT C01 H1 SING N N 32 HUT C01 H2 SING N N 33 HUT C01 H3 SING N N 34 HUT C02 H4 SING N N 35 HUT C02 H5 SING N N 36 HUT C03 H6 SING N N 37 HUT C03 H7 SING N N 38 HUT C04 H8 SING N N 39 HUT C04 H9 SING N N 40 HUT C06 H10 SING N N 41 HUT C07 H11 SING N N 42 HUT C07 H12 SING N N 43 HUT C09 H13 SING N N 44 HUT C13 H14 SING N N 45 HUT C14 H15 SING N N 46 HUT C15 H16 SING N N 47 HUT C16 H17 SING N N 48 HUT C19 H18 SING N N 49 HUT C19 H19 SING N N 50 HUT C20 H20 SING N N 51 HUT C20 H21 SING N N 52 HUT C21 H22 SING N N 53 HUT C21 H23 SING N N 54 HUT C22 H24 SING N N 55 HUT C23 H25 SING N N 56 HUT C23 H26 SING N N 57 HUT C24 H27 SING N N 58 HUT C24 H28 SING N N 59 HUT C25 H29 SING N N 60 HUT C25 H30 SING N N 61 HUT C26 H31 SING N N 62 HUT C26 H32 SING N N 63 HUT C27 H33 SING N N 64 HUT C27 H34 SING N N 65 HUT C28 H35 SING N N 66 HUT C28 H36 SING N N 67 HUT N05 H37 SING N N 68 HUT N10 H39 SING N N 69 HUT N18 H40 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 HUT InChI InChI 1.03 "InChI=1S/C25H39N3O/c1-2-3-16-26-24(18-21-19-28-23-15-9-8-14-22(21)23)25(29)27-17-10-13-20-11-6-4-5-7-12-20/h8-9,14-15,19-20,24,26,28H,2-7,10-13,16-18H2,1H3,(H,27,29)/t24-/m0/s1" HUT InChIKey InChI 1.03 UWVIHWQBZNJHCM-DEOSSOPVSA-N HUT SMILES_CANONICAL CACTVS 3.385 "CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3" HUT SMILES CACTVS 3.385 "CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3" HUT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3" HUT SMILES "OpenEye OEToolkits" 2.0.6 "CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3" # _pdbx_chem_comp_identifier.comp_id HUT _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 "(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HUT "Create component" 2018-12-19 EBI HUT "Initial release" 2019-03-27 RCSB ##