data_2W7 # _chem_comp.id 2W7 _chem_comp.name "N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-06 _chem_comp.pdbx_modified_date 2014-11-14 _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 344.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2W7 _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 2MLM _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 2W7 S2 S2 S 0 1 N N N 8.008 25.896 11.670 -5.686 -1.738 0.024 S2 2W7 1 2W7 C5 C5 C 0 1 Y N N 6.716 26.953 11.138 -5.284 -0.023 0.010 C5 2W7 2 2W7 C6 C6 C 0 1 Y N N 5.405 26.479 11.171 -6.294 0.933 0.008 C6 2W7 3 2W7 C10 C10 C 0 1 Y N N 6.975 28.250 10.664 -3.941 0.387 0.007 C10 2W7 4 2W7 C7 C7 C 0 1 Y N N 4.359 27.282 10.738 -5.976 2.274 -0.003 C7 2W7 5 2W7 C8 C8 C 0 1 Y N N 4.613 28.564 10.267 -4.651 2.682 -0.012 C8 2W7 6 2W7 C9 C9 C 0 1 Y N N 5.917 29.047 10.232 -3.636 1.751 0.001 C9 2W7 7 2W7 C11 C11 C 0 1 N N N 8.270 28.781 10.638 -2.859 -0.614 0.009 C11 2W7 8 2W7 O2 O2 O 0 1 N N N 8.898 29.000 11.679 -3.129 -1.800 0.014 O2 2W7 9 2W7 N3 N3 N 0 1 N N N 8.731 29.083 9.415 -1.572 -0.216 0.006 N3 2W7 10 2W7 C12 C12 C 0 1 N N N 9.886 29.977 9.225 -0.497 -1.212 0.009 C12 2W7 11 2W7 C13 C13 C 0 1 N N N 10.987 29.273 8.432 0.837 -0.511 0.005 C13 2W7 12 2W7 O3 O3 O 0 1 N N N 10.721 28.439 7.570 0.885 0.701 -0.000 O3 2W7 13 2W7 N4 N4 N 0 1 N N N 12.234 29.656 8.744 1.977 -1.230 0.006 N4 2W7 14 2W7 C14 C14 C 0 1 N N N 13.352 29.383 7.828 3.273 -0.549 0.002 C14 2W7 15 2W7 C18 C18 C 0 1 N N N 13.519 27.887 7.638 3.388 0.322 -1.251 C18 2W7 16 2W7 C17 C17 C 0 1 N N N 14.684 27.619 6.694 4.742 1.033 -1.255 C17 2W7 17 2W7 C19 C19 C 0 1 N N N 14.408 28.270 5.345 4.860 1.914 -0.009 C19 2W7 18 2W7 C23 C23 C 0 1 N N N 14.245 29.770 5.539 4.745 1.043 1.243 C23 2W7 19 2W7 C24 C24 C 0 1 N N N 13.082 30.038 6.481 3.391 0.332 1.248 C24 2W7 20 2W7 C25 C25 C 0 1 N N N 15.515 30.351 6.137 5.868 0.003 1.246 C25 2W7 21 2W7 C20 C20 C 0 1 N N N 15.793 29.696 7.478 5.750 -0.877 0.001 C20 2W7 22 2W7 C26 C26 C 0 1 N N N 14.628 29.955 8.423 4.396 -1.589 0.005 C26 2W7 23 2W7 C16 C16 C 0 1 N N N 15.958 28.199 7.287 5.865 -0.007 -1.252 C16 2W7 24 2W7 H1 H1 H 0 1 N Y N 7.356 24.827 12.018 -5.761 -2.042 -1.284 H1 2W7 25 2W7 H6 H6 H 0 1 N N N 5.203 25.483 11.535 -7.329 0.623 0.014 H6 2W7 26 2W7 H7 H7 H 0 1 N N N 3.346 26.909 10.767 -6.764 3.013 -0.005 H7 2W7 27 2W7 H8 H8 H 0 1 N N N 3.798 29.186 9.928 -4.413 3.736 -0.021 H8 2W7 28 2W7 H9 H9 H 0 1 N N N 6.110 30.045 9.868 -2.605 2.075 -0.005 H9 2W7 29 2W7 H3 H3 H 0 1 N N N 8.280 28.692 8.613 -1.357 0.730 0.002 H3 2W7 30 2W7 H122 H122 H 0 0 N N N 10.281 30.271 10.209 -0.579 -1.832 0.902 H122 2W7 31 2W7 H121 H121 H 0 0 N N N 9.562 30.874 8.676 -0.581 -1.839 -0.878 H121 2W7 32 2W7 H4 H4 H 0 1 N N N 12.405 30.131 9.607 1.938 -2.200 0.010 H4 2W7 33 2W7 HZ12 HZ12 H 0 0 N N N 12.597 27.467 7.210 3.304 -0.306 -2.138 HZ12 2W7 34 2W7 HZ11 HZ11 H 0 0 N N N 13.720 27.415 8.611 2.588 1.062 -1.253 HZ11 2W7 35 2W7 HY1 HY1 H 0 1 N N N 14.803 26.534 6.559 4.824 1.653 -2.148 HY1 2W7 36 2W7 HX22 HX22 H 0 0 N N N 13.485 27.852 4.916 5.825 2.421 -0.013 HX22 2W7 37 2W7 HX21 HX21 H 0 0 N N N 15.250 28.076 4.664 4.060 2.655 -0.012 HX21 2W7 38 2W7 HY3 HY3 H 0 1 N N N 14.046 30.246 4.567 4.829 1.671 2.131 HY3 2W7 39 2W7 HZ21 HZ21 H 0 0 N N N 12.966 31.123 6.619 2.591 1.072 1.246 HZ21 2W7 40 2W7 HZ22 HZ22 H 0 0 N N N 12.159 29.622 6.050 3.309 -0.289 2.140 HZ22 2W7 41 2W7 HX31 HX31 H 0 0 N N N 16.359 30.164 5.456 6.833 0.510 1.243 HX31 2W7 42 2W7 HX32 HX32 H 0 0 N N N 15.391 31.435 6.278 5.786 -0.617 2.139 HX32 2W7 43 2W7 HY2 HY2 H 0 1 N N N 16.714 30.116 7.908 6.550 -1.618 0.003 HY2 2W7 44 2W7 HZ32 HZ32 H 0 0 N N N 14.828 29.473 9.392 4.314 -2.209 0.898 HZ32 2W7 45 2W7 HZ31 HZ31 H 0 0 N N N 14.510 31.039 8.570 4.312 -2.216 -0.882 HZ31 2W7 46 2W7 HX12 HX12 H 0 0 N N N 16.158 27.725 8.259 5.781 -0.634 -2.140 HX12 2W7 47 2W7 HX11 HX11 H 0 0 N N N 16.800 28.007 6.605 6.830 0.500 -1.255 HX11 2W7 48 # 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 2W7 C19 C23 SING N N 1 2W7 C19 C17 SING N N 2 2W7 C23 C25 SING N N 3 2W7 C23 C24 SING N N 4 2W7 C25 C20 SING N N 5 2W7 C24 C14 SING N N 6 2W7 C17 C16 SING N N 7 2W7 C17 C18 SING N N 8 2W7 C16 C20 SING N N 9 2W7 C20 C26 SING N N 10 2W7 O3 C13 DOUB N N 11 2W7 C18 C14 SING N N 12 2W7 C14 C26 SING N N 13 2W7 C14 N4 SING N N 14 2W7 C13 N4 SING N N 15 2W7 C13 C12 SING N N 16 2W7 C12 N3 SING N N 17 2W7 N3 C11 SING N N 18 2W7 C9 C8 DOUB Y N 19 2W7 C9 C10 SING Y N 20 2W7 C8 C7 SING Y N 21 2W7 C11 C10 SING N N 22 2W7 C11 O2 DOUB N N 23 2W7 C10 C5 DOUB Y N 24 2W7 C7 C6 DOUB Y N 25 2W7 C5 C6 SING Y N 26 2W7 C5 S2 SING N N 27 2W7 S2 H1 SING N N 28 2W7 C6 H6 SING N N 29 2W7 C7 H7 SING N N 30 2W7 C8 H8 SING N N 31 2W7 C9 H9 SING N N 32 2W7 N3 H3 SING N N 33 2W7 C12 H122 SING N N 34 2W7 C12 H121 SING N N 35 2W7 N4 H4 SING N N 36 2W7 C18 HZ12 SING N N 37 2W7 C18 HZ11 SING N N 38 2W7 C17 HY1 SING N N 39 2W7 C19 HX22 SING N N 40 2W7 C19 HX21 SING N N 41 2W7 C23 HY3 SING N N 42 2W7 C24 HZ21 SING N N 43 2W7 C24 HZ22 SING N N 44 2W7 C25 HX31 SING N N 45 2W7 C25 HX32 SING N N 46 2W7 C20 HY2 SING N N 47 2W7 C26 HZ32 SING N N 48 2W7 C26 HZ31 SING N N 49 2W7 C16 HX12 SING N N 50 2W7 C16 HX11 SING N N 51 # 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 2W7 SMILES ACDLabs 12.01 "O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4" 2W7 InChI InChI 1.03 "InChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19-" 2W7 InChIKey InChI 1.03 XDQOSIXIPHKGDJ-KRFSREQESA-N 2W7 SMILES_CANONICAL CACTVS 3.370 "Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3" 2W7 SMILES CACTVS 3.370 "Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3" 2W7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S" 2W7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S" # 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 2W7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide" 2W7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]-2-sulfanyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2W7 "Create component" 2014-03-06 RCSB 2W7 "Initial release" 2014-11-19 RCSB #