data_EKV # _chem_comp.id EKV _chem_comp.name "N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H37 N O2 Si" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-19 _chem_comp.pdbx_modified_date 2019-01-11 _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 447.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKV _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 6C6N _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 EKV C10 C1 C 0 1 N N N -14.642 66.978 57.636 10.054 -1.076 0.552 C10 EKV 1 EKV C13 C2 C 0 1 N N N -15.095 68.504 60.637 9.641 -3.745 -0.427 C13 EKV 2 EKV C15 C3 C 0 1 N N N -20.955 68.693 55.094 2.886 3.578 -1.082 C15 EKV 3 EKV C17 C4 C 0 1 Y N N -18.456 75.484 54.569 -1.526 1.842 -1.569 C17 EKV 4 EKV C20 C5 C 0 1 Y N N -20.702 74.068 53.889 -0.670 0.798 0.847 C20 EKV 5 EKV C22 C6 C 0 1 N N N -22.197 77.420 54.275 -3.603 -1.261 0.091 C22 EKV 6 EKV C24 C7 C 0 1 Y N N -24.149 79.453 53.948 -6.589 -0.765 -0.251 C24 EKV 7 EKV C26 C8 C 0 1 Y N N -25.366 81.534 53.982 -8.497 -2.208 -0.149 C26 EKV 8 EKV C28 C9 C 0 1 Y N N -23.182 81.431 54.950 -8.192 -0.759 -2.030 C28 EKV 9 EKV C01 C10 C 0 1 Y N N -19.511 73.395 54.114 -0.011 1.875 0.287 C01 EKV 10 EKV C02 C11 C 0 1 N N N -19.405 71.906 53.874 1.179 2.477 0.989 C02 EKV 11 EKV N03 N1 N 0 1 N N N -20.283 71.088 54.714 2.405 1.806 0.539 N03 EKV 12 EKV C04 C12 C 0 1 N N N -20.052 71.350 56.134 3.554 2.197 1.366 C04 EKV 13 EKV C05 C13 C 0 1 N N N -18.768 70.885 56.679 4.724 1.385 0.996 C05 EKV 14 EKV C06 C14 C 0 1 N N N -17.753 70.416 57.076 5.658 0.737 0.701 C06 EKV 15 EKV C07 C15 C 0 1 N N N -16.611 69.803 57.523 6.753 -0.023 0.355 C07 EKV 16 EKV C08 C16 C 0 1 N N N -15.652 69.166 57.836 7.687 -0.671 0.060 C08 EKV 17 EKV C09 C17 C 0 1 N N N -14.464 68.366 58.207 8.857 -1.483 -0.311 C09 EKV 18 EKV C11 C18 C 0 1 N N N -13.184 69.031 57.682 9.190 -1.254 -1.786 C11 EKV 19 EKV O12 O1 O 0 1 N N N -14.183 68.184 59.587 8.565 -2.865 -0.097 O12 EKV 20 EKV C14 C19 C 0 1 N N N -20.183 69.668 54.319 2.663 2.078 -0.882 C14 EKV 21 EKV C16 C20 C 0 1 Y N N -18.408 74.105 54.436 -0.438 2.397 -0.920 C16 EKV 22 EKV C18 C21 C 0 1 Y N N -19.637 76.165 54.381 -2.192 0.769 -1.010 C18 EKV 23 EKV C19 C22 C 0 1 Y N N -20.767 75.451 54.038 -1.765 0.243 0.201 C19 EKV 24 EKV O21 O2 O 0 1 N N N -21.980 76.054 53.812 -2.416 -0.816 0.750 O21 EKV 25 EKV SI1 SI1 SI 0 0 N N N -23.972 77.593 53.545 -5.011 -0.113 0.507 SI23 EKV 26 EKV C25 C23 C 0 1 Y N N -25.312 80.187 53.635 -7.326 -1.730 0.409 C25 EKV 27 EKV C27 C24 C 0 1 Y N N -24.306 82.150 54.619 -8.932 -1.720 -1.367 C27 EKV 28 EKV C29 C25 C 0 1 Y N N -23.105 80.101 54.625 -7.024 -0.277 -1.470 C29 EKV 29 EKV C30 C26 C 0 1 N N N -26.488 79.539 52.955 -6.852 -2.262 1.737 C30 EKV 30 EKV C31 C27 C 0 1 N N N -24.066 77.150 51.733 -5.205 -0.013 2.357 C31 EKV 31 EKV C32 C28 C 0 1 N N N -25.274 76.649 54.489 -4.650 1.584 -0.172 C32 EKV 32 EKV H1 H1 H 0 1 N N N -15.567 66.533 58.033 9.816 -1.238 1.603 H1 EKV 33 EKV H2 H2 H 0 1 N N N -14.706 67.038 56.539 10.920 -1.677 0.277 H2 EKV 34 EKV H3 H3 H 0 1 N N N -13.783 66.352 57.920 10.277 -0.021 0.389 H3 EKV 35 EKV H4 H4 H 0 1 N N N -14.634 68.269 61.608 10.510 -3.502 0.184 H4 EKV 36 EKV H5 H5 H 0 1 N N N -15.339 69.576 60.597 9.340 -4.775 -0.237 H5 EKV 37 EKV H6 H6 H 0 1 N N N -16.015 67.914 60.516 9.895 -3.629 -1.481 H6 EKV 38 EKV H7 H7 H 0 1 N N N -20.784 67.684 54.689 3.704 3.912 -0.443 H7 EKV 39 EKV H8 H8 H 0 1 N N N -20.635 68.725 56.146 3.137 3.772 -2.124 H8 EKV 40 EKV H9 H9 H 0 1 N N N -22.025 68.938 55.029 1.977 4.119 -0.820 H9 EKV 41 EKV H10 H10 H 0 1 N N N -17.559 76.029 54.822 -1.858 2.252 -2.512 H10 EKV 42 EKV H11 H11 H 0 1 N N N -21.584 73.517 53.597 -0.336 0.390 1.790 H11 EKV 43 EKV H12 H12 H 0 1 N N N -21.485 78.136 53.838 -3.442 -1.262 -0.987 H12 EKV 44 EKV H13 H13 H 0 1 N N N -22.177 77.506 55.371 -3.847 -2.270 0.423 H13 EKV 45 EKV H14 H14 H 0 1 N N N -26.251 82.107 53.749 -9.075 -2.958 0.370 H14 EKV 46 EKV H15 H15 H 0 1 N N N -22.363 81.912 55.464 -8.531 -0.378 -2.982 H15 EKV 47 EKV H16 H16 H 0 1 N N N -19.657 71.710 52.821 1.239 3.540 0.754 H16 EKV 48 EKV H17 H17 H 0 1 N N N -18.366 71.601 54.065 1.069 2.349 2.066 H17 EKV 49 EKV H19 H19 H 0 1 N N N -20.108 72.438 56.288 3.777 3.251 1.203 H19 EKV 50 EKV H20 H20 H 0 1 N N N -20.856 70.858 56.701 3.316 2.034 2.418 H20 EKV 51 EKV H21 H21 H 0 1 N N N -13.088 70.037 58.117 10.057 -1.856 -2.060 H21 EKV 52 EKV H22 H22 H 0 1 N N N -12.312 68.423 57.966 8.338 -1.544 -2.401 H22 EKV 53 EKV H23 H23 H 0 1 N N N -13.235 69.109 56.586 9.413 -0.200 -1.949 H23 EKV 54 EKV H24 H24 H 0 1 N N N -20.514 69.593 53.273 1.806 1.756 -1.475 H24 EKV 55 EKV H25 H25 H 0 1 N N N -19.124 69.380 54.390 3.551 1.532 -1.201 H25 EKV 56 EKV H26 H26 H 0 1 N N N -17.472 73.589 54.593 0.079 3.239 -1.356 H26 EKV 57 EKV H27 H27 H 0 1 N N N -19.679 77.238 54.500 -3.044 0.339 -1.516 H27 EKV 58 EKV H28 H28 H 0 1 N N N -24.361 83.202 54.858 -9.849 -2.090 -1.800 H28 EKV 59 EKV H29 H29 H 0 1 N N N -22.222 79.541 54.896 -6.451 0.481 -1.983 H29 EKV 60 EKV H30 H30 H 0 1 N N N -27.173 79.133 53.714 -7.176 -1.591 2.534 H30 EKV 61 EKV H31 H31 H 0 1 N N N -27.017 80.287 52.346 -7.274 -3.253 1.903 H31 EKV 62 EKV H32 H32 H 0 1 N N N -26.133 78.724 52.307 -5.764 -2.325 1.736 H32 EKV 63 EKV H33 H33 H 0 1 N N N -23.953 76.062 51.615 -5.271 -1.020 2.770 H33 EKV 64 EKV H34 H34 H 0 1 N N N -25.040 77.464 51.329 -4.345 0.500 2.785 H34 EKV 65 EKV H35 H35 H 0 1 N N N -23.260 77.664 51.188 -6.114 0.538 2.597 H35 EKV 66 EKV H36 H36 H 0 1 N N N -25.217 76.911 55.556 -5.457 2.263 0.101 H36 EKV 67 EKV H37 H37 H 0 1 N N N -26.270 76.909 54.100 -3.711 1.949 0.243 H37 EKV 68 EKV H38 H38 H 0 1 N N N -25.104 75.569 54.368 -4.571 1.531 -1.258 H38 EKV 69 # 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 EKV C31 SI1 SING N N 1 EKV C30 C25 SING N N 2 EKV SI1 C24 SING N N 3 EKV SI1 C22 SING N N 4 EKV SI1 C32 SING N N 5 EKV C25 C24 DOUB Y N 6 EKV C25 C26 SING Y N 7 EKV O21 C19 SING N N 8 EKV O21 C22 SING N N 9 EKV C02 C01 SING N N 10 EKV C02 N03 SING N N 11 EKV C20 C19 DOUB Y N 12 EKV C20 C01 SING Y N 13 EKV C24 C29 SING Y N 14 EKV C26 C27 DOUB Y N 15 EKV C19 C18 SING Y N 16 EKV C01 C16 DOUB Y N 17 EKV C14 N03 SING N N 18 EKV C14 C15 SING N N 19 EKV C18 C17 DOUB Y N 20 EKV C16 C17 SING Y N 21 EKV C27 C28 SING Y N 22 EKV C29 C28 DOUB Y N 23 EKV N03 C04 SING N N 24 EKV C04 C05 SING N N 25 EKV C05 C06 TRIP N N 26 EKV C06 C07 SING N N 27 EKV C07 C08 TRIP N N 28 EKV C10 C09 SING N N 29 EKV C11 C09 SING N N 30 EKV C08 C09 SING N N 31 EKV C09 O12 SING N N 32 EKV O12 C13 SING N N 33 EKV C10 H1 SING N N 34 EKV C10 H2 SING N N 35 EKV C10 H3 SING N N 36 EKV C13 H4 SING N N 37 EKV C13 H5 SING N N 38 EKV C13 H6 SING N N 39 EKV C15 H7 SING N N 40 EKV C15 H8 SING N N 41 EKV C15 H9 SING N N 42 EKV C17 H10 SING N N 43 EKV C20 H11 SING N N 44 EKV C22 H12 SING N N 45 EKV C22 H13 SING N N 46 EKV C26 H14 SING N N 47 EKV C28 H15 SING N N 48 EKV C02 H16 SING N N 49 EKV C02 H17 SING N N 50 EKV C04 H19 SING N N 51 EKV C04 H20 SING N N 52 EKV C11 H21 SING N N 53 EKV C11 H22 SING N N 54 EKV C11 H23 SING N N 55 EKV C14 H24 SING N N 56 EKV C14 H25 SING N N 57 EKV C16 H26 SING N N 58 EKV C18 H27 SING N N 59 EKV C27 H28 SING N N 60 EKV C29 H29 SING N N 61 EKV C30 H30 SING N N 62 EKV C30 H31 SING N N 63 EKV C30 H32 SING N N 64 EKV C31 H33 SING N N 65 EKV C31 H34 SING N N 66 EKV C31 H35 SING N N 67 EKV C32 H36 SING N N 68 EKV C32 H37 SING N N 69 EKV C32 H38 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 EKV SMILES ACDLabs 12.01 "CC(C#CC#CCN(Cc1cc(ccc1)OC[Si](c2ccccc2C)(C)C)CC)(OC)C" EKV InChI InChI 1.03 "InChI=1S/C28H37NO2Si/c1-8-29(20-13-9-12-19-28(3,4)30-5)22-25-16-14-17-26(21-25)31-23-32(6,7)27-18-11-10-15-24(27)2/h10-11,14-18,21H,8,20,22-23H2,1-7H3" EKV InChIKey InChI 1.03 QOHZDEJDJNDBJB-UHFFFAOYSA-N EKV SMILES_CANONICAL CACTVS 3.385 "CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1" EKV SMILES CACTVS 3.385 "CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1" EKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2ccccc2C" EKV SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC#CC#CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2ccccc2C" # 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 EKV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine" EKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3-[[dimethyl-(2-methylphenyl)silyl]methoxy]phenyl]methyl]-~{N}-ethyl-6-methoxy-6-methyl-hepta-2,4-diyn-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EKV "Create component" 2018-01-19 RCSB EKV "Initial release" 2019-01-16 RCSB #