data_EY1 # _chem_comp.id EY1 _chem_comp.name "2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-12 _chem_comp.pdbx_modified_date 2020-06-26 _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 368.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EY1 _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 6CDY _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 EY1 C13 C1 C 0 1 Y N N -36.118 -11.147 15.982 2.011 1.594 -0.414 C13 EY1 1 EY1 C15 C2 C 0 1 N N N -37.381 -11.594 13.870 3.945 0.068 0.027 C15 EY1 2 EY1 C17 C3 C 0 1 N N N -37.603 -13.822 12.684 6.205 0.960 -0.556 C17 EY1 3 EY1 C20 C4 C 0 1 N N N -38.082 -11.587 10.980 6.181 -1.749 0.560 C20 EY1 4 EY1 C21 C5 C 0 1 N N N -36.767 -11.850 11.376 5.701 -1.468 -0.866 C21 EY1 5 EY1 C22 C6 C 0 1 N N N -36.539 -13.343 11.774 6.463 -0.268 -1.432 C22 EY1 6 EY1 C24 C7 C 0 1 N N N -38.845 -11.176 13.150 4.424 -0.213 1.453 C24 EY1 7 EY1 C26 C8 C 0 1 Y N N -37.538 -8.906 16.452 0.222 -0.295 0.535 C26 EY1 8 EY1 O01 O1 O 0 1 N N N -34.207 -8.333 18.558 -2.131 -0.880 -0.387 O01 EY1 9 EY1 C02 C9 C 0 1 N N N -35.244 -7.931 18.916 -2.508 0.234 -0.092 C02 EY1 10 EY1 C03 C10 C 0 1 N N N -35.367 -6.918 20.015 -3.981 0.517 0.053 C03 EY1 11 EY1 S04 S1 S 0 1 N N N -37.050 -6.293 19.723 -4.921 -0.995 -0.273 S04 EY1 12 EY1 C05 C11 C 0 1 Y N N -37.458 -4.929 18.637 -6.560 -0.392 -0.041 C05 EY1 13 EY1 N06 N1 N 0 1 Y N N -36.687 -3.981 18.198 -6.903 0.834 0.280 N06 EY1 14 EY1 N07 N2 N 0 1 Y N N -37.443 -3.183 17.408 -8.182 0.921 0.367 N07 EY1 15 EY1 C08 C12 C 0 1 Y N N -38.650 -3.680 17.398 -8.728 -0.234 0.110 C08 EY1 16 EY1 N09 N3 N 0 1 Y N N -38.652 -4.743 18.148 -7.715 -1.110 -0.165 N09 EY1 17 EY1 N10 N4 N 0 1 N N N -36.501 -8.346 18.368 -1.610 1.219 0.106 N10 EY1 18 EY1 C11 C13 C 0 1 Y N N -36.572 -9.285 17.318 -0.240 0.933 0.080 C11 EY1 19 EY1 C12 C14 C 0 1 Y N N -35.845 -10.414 17.093 0.659 1.876 -0.400 C12 EY1 20 EY1 C14 C15 C 0 1 Y N N -37.092 -10.773 15.115 2.469 0.372 0.044 C14 EY1 21 EY1 C16 C16 C 0 1 N N N -37.260 -13.103 13.990 4.706 1.268 -0.539 C16 EY1 22 EY1 C18 C17 C 0 1 N N N -38.922 -13.515 12.191 6.684 0.679 0.870 C18 EY1 23 EY1 C19 C18 C 0 1 N N N -39.098 -12.074 11.852 5.922 -0.521 1.436 C19 EY1 24 EY1 C23 C19 C 0 1 N N N -36.528 -11.087 12.571 4.203 -1.159 -0.849 C23 EY1 25 EY1 C25 C20 C 0 1 Y N N -37.801 -9.627 15.364 1.576 -0.571 0.518 C25 EY1 26 EY1 H131 H1 H 0 0 N N N -35.549 -12.044 15.786 2.711 2.327 -0.787 H131 EY1 27 EY1 H171 H2 H 0 0 N N N -37.498 -14.906 12.836 6.747 1.815 -0.960 H171 EY1 28 EY1 H202 H3 H 0 0 N N N -38.199 -10.496 10.900 5.638 -2.604 0.964 H202 EY1 29 EY1 H201 H4 H 0 0 N N N -38.236 -12.046 9.992 7.248 -1.969 0.548 H201 EY1 30 EY1 H211 H5 H 0 0 N N N -36.049 -11.575 10.589 5.885 -2.342 -1.490 H211 EY1 31 EY1 H221 H6 H 0 0 N N N -36.540 -13.961 10.864 6.122 -0.067 -2.448 H221 EY1 32 EY1 H222 H7 H 0 0 N N N -35.566 -13.435 12.279 7.530 -0.487 -1.444 H222 EY1 33 EY1 H242 H8 H 0 0 N N N -38.817 -10.116 12.858 4.240 0.662 2.077 H242 EY1 34 EY1 H241 H9 H 0 0 N N N -39.662 -11.337 13.868 3.882 -1.068 1.857 H241 EY1 35 EY1 H261 H10 H 0 0 N N N -38.104 -8.007 16.645 -0.474 -1.031 0.909 H261 EY1 36 EY1 H032 H11 H 0 0 N N N -35.276 -7.385 21.007 -4.187 0.861 1.067 H032 EY1 37 EY1 H031 H12 H 0 0 N N N -34.617 -6.120 19.915 -4.275 1.289 -0.659 H031 EY1 38 EY1 H081 H13 H 0 0 N N N -39.498 -3.279 16.862 -9.785 -0.456 0.109 H081 EY1 39 EY1 H091 H14 H 0 0 N N N -39.445 -5.326 18.322 -7.799 -2.049 -0.395 H091 EY1 40 EY1 H101 H15 H 0 0 N N N -37.347 -7.961 18.738 -1.912 2.126 0.267 H101 EY1 41 EY1 H121 H16 H 0 0 N N N -35.070 -10.719 17.781 0.301 2.829 -0.761 H121 EY1 42 EY1 H162 H17 H 0 0 N N N -37.947 -13.451 14.776 4.365 1.469 -1.555 H162 EY1 43 EY1 H161 H18 H 0 0 N N N -36.226 -13.353 14.270 4.523 2.143 0.085 H161 EY1 44 EY1 H181 H19 H 0 0 N N N -39.656 -13.785 12.964 7.751 0.459 0.858 H181 EY1 45 EY1 H182 H20 H 0 0 N N N -39.106 -14.113 11.286 6.500 1.553 1.494 H182 EY1 46 EY1 H191 H21 H 0 0 N N N -40.107 -11.880 11.460 6.264 -0.721 2.452 H191 EY1 47 EY1 H231 H22 H 0 0 N N N -35.457 -11.153 12.814 3.661 -2.014 -0.445 H231 EY1 48 EY1 H232 H23 H 0 0 N N N -36.795 -10.039 12.370 3.862 -0.959 -1.864 H232 EY1 49 EY1 H251 H24 H 0 0 N N N -38.572 -9.309 14.678 1.937 -1.524 0.875 H251 EY1 50 # # 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 EY1 C20 C21 SING N N 1 EY1 C20 C19 SING N N 2 EY1 C21 C22 SING N N 3 EY1 C21 C23 SING N N 4 EY1 C22 C17 SING N N 5 EY1 C19 C18 SING N N 6 EY1 C19 C24 SING N N 7 EY1 C18 C17 SING N N 8 EY1 C23 C15 SING N N 9 EY1 C17 C16 SING N N 10 EY1 C24 C15 SING N N 11 EY1 C15 C16 SING N N 12 EY1 C15 C14 SING N N 13 EY1 C14 C25 DOUB Y N 14 EY1 C14 C13 SING Y N 15 EY1 C25 C26 SING Y N 16 EY1 C13 C12 DOUB Y N 17 EY1 C26 C11 DOUB Y N 18 EY1 C12 C11 SING Y N 19 EY1 C11 N10 SING N N 20 EY1 C08 N07 DOUB Y N 21 EY1 C08 N09 SING Y N 22 EY1 N07 N06 SING Y N 23 EY1 N09 C05 SING Y N 24 EY1 N06 C05 DOUB Y N 25 EY1 N10 C02 SING N N 26 EY1 O01 C02 DOUB N N 27 EY1 C05 S04 SING N N 28 EY1 C02 C03 SING N N 29 EY1 S04 C03 SING N N 30 EY1 C13 H131 SING N N 31 EY1 C17 H171 SING N N 32 EY1 C20 H202 SING N N 33 EY1 C20 H201 SING N N 34 EY1 C21 H211 SING N N 35 EY1 C22 H221 SING N N 36 EY1 C22 H222 SING N N 37 EY1 C24 H242 SING N N 38 EY1 C24 H241 SING N N 39 EY1 C26 H261 SING N N 40 EY1 C03 H032 SING N N 41 EY1 C03 H031 SING N N 42 EY1 C08 H081 SING N N 43 EY1 N09 H091 SING N N 44 EY1 N10 H101 SING N N 45 EY1 C12 H121 SING N N 46 EY1 C16 H162 SING N N 47 EY1 C16 H161 SING N N 48 EY1 C18 H181 SING N N 49 EY1 C18 H182 SING N N 50 EY1 C19 H191 SING N N 51 EY1 C23 H231 SING N N 52 EY1 C23 H232 SING N N 53 EY1 C25 H251 SING N N 54 # # 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 EY1 SMILES ACDLabs 12.01 "c1cc(ccc1C24CC3CC(CC(C2)C3)C4)NC(=O)CSc5nncn5" EY1 InChI InChI 1.03 "InChI=1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)/t13-,14+,15-,20-" EY1 InChIKey InChI 1.03 UUKXOVBCMOZQNC-PVGDPBLGSA-N EY1 SMILES_CANONICAL CACTVS 3.385 "O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4" EY1 SMILES CACTVS 3.385 "O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4" EY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5" EY1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5" # # 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 EY1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide" EY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(1-adamantyl)phenyl]-2-(4~{H}-1,2,4-triazol-3-ylsulfanyl)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 EY1 "Create component" 2018-02-12 RCSB EY1 "Initial release" 2020-07-01 RCSB ##