data_EFY # _chem_comp.id EFY _chem_comp.name "N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-10 _chem_comp.pdbx_modified_date 2016-03-11 _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 419.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EFY _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 4EFY _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 EFY C7 C7 C 0 1 Y N N -15.749 47.845 -9.923 3.551 -0.685 -2.178 C7 EFY 1 EFY C25 C25 C 0 1 Y N N -19.099 42.578 -5.653 -4.043 -1.830 -2.374 C25 EFY 2 EFY C8 C8 C 0 1 Y N N -15.377 46.537 -9.729 2.629 0.000 -1.414 C8 EFY 3 EFY C24 C24 C 0 1 Y N N -18.142 42.188 -6.574 -3.376 -0.775 -1.755 C24 EFY 4 EFY C6 C6 C 0 1 Y N N -16.583 48.463 -9.025 4.759 -1.074 -1.625 C6 EFY 5 EFY C26 C26 C 0 1 Y N N -20.333 41.967 -5.630 -4.642 -2.830 -1.682 C26 EFY 6 EFY C10 C10 C 0 1 Y N N -16.688 46.478 -7.724 4.136 -0.095 0.469 C10 EFY 7 EFY C30 C30 C 0 1 Y N N -20.235 39.478 -8.304 -4.079 -2.046 1.753 C30 EFY 8 EFY C31 C31 C 0 1 Y N N -19.628 40.567 -7.478 -3.917 -1.737 0.425 C31 EFY 9 EFY C9 C9 C 0 1 Y N N -15.851 45.867 -8.631 2.917 0.301 -0.081 C9 EFY 10 EFY C23 C23 C 0 1 Y N N -18.387 41.195 -7.497 -3.290 -0.689 -0.376 C23 EFY 11 EFY C5 C5 C 0 1 Y N N -17.059 47.789 -7.926 5.050 -0.780 -0.305 C5 EFY 12 EFY C27 C27 C 0 1 Y N N -20.596 40.968 -6.534 -4.609 -2.842 -0.271 C27 EFY 13 EFY C11 C11 C 0 1 N N N -15.448 44.471 -8.428 1.933 1.035 0.743 C11 EFY 14 EFY C21 C21 C 0 1 N N N -17.383 40.777 -8.465 -2.586 0.435 0.269 C21 EFY 15 EFY C17 C17 C 0 1 N N N -15.346 40.382 -11.798 -3.211 4.187 -0.055 C17 EFY 16 EFY C18 C18 C 0 1 N N N -14.305 39.687 -10.985 -2.267 4.355 -1.258 C18 EFY 17 EFY C16 C16 C 0 1 N N N -16.099 41.310 -10.878 -2.451 3.341 0.987 C16 EFY 18 EFY C19 C19 C 0 1 N N N -14.588 40.024 -9.548 -0.966 3.605 -0.906 C19 EFY 19 EFY C15 C15 C 0 1 N N N -15.294 41.370 -9.588 -1.403 2.562 0.153 C15 EFY 20 EFY C1 C1 C 0 1 N N N -19.371 48.015 -7.177 7.189 -1.944 -0.773 C1 EFY 21 EFY C3 C3 C 0 1 N N N -17.903 49.986 -7.269 7.137 0.024 0.765 C3 EFY 22 EFY C4 C4 C 0 1 N N N -17.515 48.248 -5.561 6.113 -2.142 1.474 C4 EFY 23 EFY C14 C14 C 0 1 N N N -14.353 42.555 -9.552 -0.218 2.144 1.025 C14 EFY 24 EFY C2 C2 C 0 1 N N N -17.962 48.505 -6.977 6.367 -1.209 0.288 C2 EFY 25 EFY N28 N28 N 0 1 Y N N -21.714 40.239 -6.696 -5.063 -3.614 0.689 N28 EFY 26 EFY N20 N20 N 0 1 N N N -16.203 41.468 -8.425 -2.013 1.393 -0.486 N20 EFY 27 EFY N13 N13 N 0 1 N N N -15.038 43.831 -9.580 0.756 1.416 0.208 N13 EFY 28 EFY O12 O12 O 0 1 N N N -15.498 43.993 -7.305 2.186 1.296 1.903 O12 EFY 29 EFY O22 O22 O 0 1 N N N -17.630 39.914 -9.289 -2.522 0.497 1.482 O22 EFY 30 EFY O29 O29 O 0 1 Y N N -21.559 39.302 -7.770 -4.779 -3.187 1.786 O29 EFY 31 EFY H1 H1 H 0 1 N N N -15.385 48.388 -10.783 3.328 -0.922 -3.207 H1 EFY 32 EFY H2 H2 H 0 1 N N N -18.877 43.366 -4.949 -4.087 -1.851 -3.453 H2 EFY 33 EFY H3 H3 H 0 1 N N N -14.721 46.044 -10.431 1.687 0.304 -1.846 H3 EFY 34 EFY H4 H4 H 0 1 N N N -17.178 42.675 -6.569 -2.918 -0.008 -2.362 H4 EFY 35 EFY H5 H5 H 0 1 N N N -16.869 49.492 -9.184 5.477 -1.610 -2.228 H5 EFY 36 EFY H6 H6 H 0 1 N N N -21.082 42.269 -4.912 -5.149 -3.622 -2.213 H6 EFY 37 EFY H7 H7 H 0 1 N N N -17.050 45.935 -6.863 4.365 0.135 1.500 H7 EFY 38 EFY H8 H8 H 0 1 N N N -19.779 38.941 -9.123 -3.716 -1.483 2.599 H8 EFY 39 EFY H9 H9 H 0 1 N N N -14.869 40.959 -12.604 -3.459 5.162 0.364 H9 EFY 40 EFY H10 H10 H 0 1 N N N -16.036 39.644 -12.234 -4.121 3.671 -0.364 H10 EFY 41 EFY H11 H11 H 0 1 N N N -14.366 38.600 -11.139 -2.718 3.921 -2.151 H11 EFY 42 EFY H12 H12 H 0 1 N N N -13.303 40.042 -11.268 -2.056 5.412 -1.423 H12 EFY 43 EFY H13 H13 H 0 1 N N N -16.177 42.311 -11.326 -1.957 3.985 1.714 H13 EFY 44 EFY H14 H14 H 0 1 N N N -17.107 40.917 -10.681 -3.131 2.650 1.486 H14 EFY 45 EFY H15 H15 H 0 1 N N N -15.237 39.261 -9.093 -0.561 3.107 -1.787 H15 EFY 46 EFY H16 H16 H 0 1 N N N -13.651 40.096 -8.977 -0.231 4.292 -0.486 H16 EFY 47 EFY H17 H17 H 0 1 N N N -20.044 48.538 -6.481 7.370 -1.280 -1.617 H17 EFY 48 EFY H18 H18 H 0 1 N N N -19.686 48.216 -8.212 8.142 -2.254 -0.344 H18 EFY 49 EFY H19 H19 H 0 1 N N N -19.413 46.933 -6.985 6.640 -2.823 -1.113 H19 EFY 50 EFY H20 H20 H 0 1 N N N -18.565 50.524 -6.575 6.552 0.548 1.521 H20 EFY 51 EFY H21 H21 H 0 1 N N N -16.871 50.344 -7.142 8.090 -0.286 1.194 H21 EFY 52 EFY H22 H22 H 0 1 N N N -18.230 50.169 -8.303 7.318 0.689 -0.080 H22 EFY 53 EFY H23 H23 H 0 1 N N N -18.182 48.777 -4.864 5.564 -3.020 1.134 H23 EFY 54 EFY H24 H24 H 0 1 N N N -17.551 47.168 -5.355 7.066 -2.452 1.903 H24 EFY 55 EFY H25 H25 H 0 1 N N N -16.485 48.612 -5.430 5.528 -1.618 2.229 H25 EFY 56 EFY H26 H26 H 0 1 N N N -13.756 42.499 -8.630 0.253 3.032 1.447 H26 EFY 57 EFY H27 H27 H 0 1 N N N -13.686 42.498 -10.425 -0.569 1.500 1.831 H27 EFY 58 EFY H28 H28 H 0 1 N N N -15.961 42.025 -7.630 -2.005 1.309 -1.452 H28 EFY 59 EFY H29 H29 H 0 1 N N N -15.220 44.263 -10.464 0.554 1.209 -0.718 H29 EFY 60 # 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 EFY C17 C18 SING N N 1 EFY C17 C16 SING N N 2 EFY C18 C19 SING N N 3 EFY C16 C15 SING N N 4 EFY C7 C8 DOUB Y N 5 EFY C7 C6 SING Y N 6 EFY C8 C9 SING Y N 7 EFY C15 C14 SING N N 8 EFY C15 C19 SING N N 9 EFY C15 N20 SING N N 10 EFY N13 C14 SING N N 11 EFY N13 C11 SING N N 12 EFY O22 C21 DOUB N N 13 EFY C6 C5 DOUB Y N 14 EFY C9 C11 SING N N 15 EFY C9 C10 DOUB Y N 16 EFY C21 N20 SING N N 17 EFY C21 C23 SING N N 18 EFY C11 O12 DOUB N N 19 EFY C30 O29 SING Y N 20 EFY C30 C31 DOUB Y N 21 EFY C5 C10 SING Y N 22 EFY C5 C2 SING N N 23 EFY O29 N28 SING Y N 24 EFY C23 C31 SING Y N 25 EFY C23 C24 DOUB Y N 26 EFY C31 C27 SING Y N 27 EFY C3 C2 SING N N 28 EFY C1 C2 SING N N 29 EFY C2 C4 SING N N 30 EFY N28 C27 DOUB Y N 31 EFY C24 C25 SING Y N 32 EFY C27 C26 SING Y N 33 EFY C25 C26 DOUB Y N 34 EFY C7 H1 SING N N 35 EFY C25 H2 SING N N 36 EFY C8 H3 SING N N 37 EFY C24 H4 SING N N 38 EFY C6 H5 SING N N 39 EFY C26 H6 SING N N 40 EFY C10 H7 SING N N 41 EFY C30 H8 SING N N 42 EFY C17 H9 SING N N 43 EFY C17 H10 SING N N 44 EFY C18 H11 SING N N 45 EFY C18 H12 SING N N 46 EFY C16 H13 SING N N 47 EFY C16 H14 SING N N 48 EFY C19 H15 SING N N 49 EFY C19 H16 SING N N 50 EFY C1 H17 SING N N 51 EFY C1 H18 SING N N 52 EFY C1 H19 SING N N 53 EFY C3 H20 SING N N 54 EFY C3 H21 SING N N 55 EFY C3 H22 SING N N 56 EFY C4 H23 SING N N 57 EFY C4 H24 SING N N 58 EFY C4 H25 SING N N 59 EFY C14 H26 SING N N 60 EFY C14 H27 SING N N 61 EFY N20 H28 SING N N 62 EFY N13 H29 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 EFY SMILES ACDLabs 12.01 "O=C(c1cccc(c1)C(C)(C)C)NCC4(NC(=O)c2cccc3nocc23)CCCC4" EFY InChI InChI 1.03 "InChI=1S/C25H29N3O3/c1-24(2,3)18-9-6-8-17(14-18)22(29)26-16-25(12-4-5-13-25)27-23(30)19-10-7-11-21-20(19)15-31-28-21/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,29)(H,27,30)" EFY InChIKey InChI 1.03 ZVPHHRCZSPAOCC-UHFFFAOYSA-N EFY SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34" EFY SMILES CACTVS 3.370 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34" EFY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4" EFY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4" # 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 EFY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide" EFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[[(3-tert-butylphenyl)carbonylamino]methyl]cyclopentyl]-2,1-benzoxazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EFY "Create component" 2012-04-10 RCSB EFY "Initial release" 2016-03-16 RCSB #