data_EMV # _chem_comp.id EMV _chem_comp.name "(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-22 _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 449.671 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EMV _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 6C6P _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 EMV C10 C1 C 0 1 Y N N -23.073 78.658 53.869 -4.648 0.070 -0.511 C10 EMV 1 EMV C15 C2 C 0 1 Y N N -22.836 81.650 54.548 -5.569 2.883 -0.707 C15 EMV 2 EMV C17 C3 C 0 1 Y N N -24.612 83.343 54.092 -7.578 3.760 0.519 C17 EMV 3 EMV C21 C4 C 0 1 N N N -19.718 71.696 55.601 4.716 -1.979 0.939 C21 EMV 4 EMV C22 C5 C 0 1 N N N -18.377 71.129 55.934 5.587 -0.897 0.354 C22 EMV 5 EMV C24 C6 C 0 1 N N N -17.160 70.019 57.358 7.011 1.009 0.600 C24 EMV 6 EMV C26 C7 C 0 1 N N N -15.006 68.785 58.321 8.542 2.908 -0.426 C26 EMV 7 EMV C28 C8 C 0 1 N N N -15.281 68.221 59.658 9.698 2.269 -1.199 C28 EMV 8 EMV C01 C9 C 0 1 Y N N -19.361 73.450 53.299 1.324 -3.132 -0.128 C01 EMV 9 EMV C02 C10 C 0 1 Y N N -18.104 74.016 53.364 1.319 -3.835 -1.319 C02 EMV 10 EMV C03 C11 C 0 1 Y N N -17.944 75.378 53.540 0.173 -3.886 -2.091 C03 EMV 11 EMV C04 C12 C 0 1 Y N N -19.050 76.204 53.653 -0.972 -3.236 -1.672 C04 EMV 12 EMV C05 C13 C 0 1 Y N N -20.311 75.642 53.607 -0.970 -2.530 -0.477 C05 EMV 13 EMV C06 C14 C 0 1 Y N N -20.477 74.272 53.436 0.181 -2.480 0.294 C06 EMV 14 EMV O07 O1 O 0 1 N N N -21.284 76.595 53.712 -2.095 -1.890 -0.064 O07 EMV 15 EMV C08 C15 C 0 1 N N N -22.639 76.159 53.635 -3.243 -1.984 -0.909 C08 EMV 16 EMV C09 C16 C 0 1 Y N N -23.498 77.378 53.709 -4.385 -1.217 -0.293 C09 EMV 17 EMV C11 C17 C 0 1 Y N N -24.136 79.605 53.889 -5.758 0.565 0.170 C11 EMV 18 EMV C12 C18 C 0 1 Y N N -25.364 78.989 53.769 -6.391 -0.339 0.936 C12 EMV 19 EMV S13 S1 S 0 1 Y N N -25.197 77.294 53.632 -5.568 -1.889 0.821 S13 EMV 20 EMV C14 C19 C 0 1 Y N N -23.969 81.065 54.061 -6.204 1.978 0.058 C14 EMV 21 EMV S16 S2 S 0 1 Y N N -22.997 83.350 54.677 -6.386 4.435 -0.584 S16 EMV 22 EMV C18 C20 C 0 1 Y N N -24.999 82.066 53.807 -7.314 2.473 0.738 C18 EMV 23 EMV C19 C21 C 0 1 N N N -19.511 71.964 53.122 2.573 -3.084 0.713 C19 EMV 24 EMV N20 N1 N 0 1 N N N -20.209 71.338 54.253 3.388 -1.928 0.313 N20 EMV 25 EMV C23 C22 C 0 1 N N N -18.195 70.484 57.035 6.182 -0.019 1.155 C23 EMV 26 EMV C25 C23 C 0 1 N N N -16.217 69.463 57.815 7.690 1.852 0.144 C25 EMV 27 EMV C27 C24 C 0 1 N N N -13.848 69.784 58.467 9.101 3.777 0.702 C27 EMV 28 EMV C29 C25 C 0 1 N N N -14.659 67.697 57.314 7.712 3.775 -1.375 C29 EMV 29 EMV C30 C26 C 0 1 N N N -20.382 69.892 54.047 2.704 -0.667 0.629 C30 EMV 30 EMV C31 C27 C 0 1 N N N -21.499 69.329 54.885 2.453 -0.588 2.137 C31 EMV 31 EMV H1 H1 H 0 1 N N N -22.033 78.930 53.971 -4.043 0.684 -1.162 H1 EMV 32 EMV H2 H2 H 0 1 N N N -21.944 81.105 54.820 -4.690 2.687 -1.303 H2 EMV 33 EMV H3 H3 H 0 1 N N N -25.230 84.220 53.968 -8.397 4.309 0.959 H3 EMV 34 EMV H4 H4 H 0 1 N N N -19.655 72.792 55.665 5.169 -2.952 0.751 H4 EMV 35 EMV H5 H5 H 0 1 N N N -20.443 71.326 56.342 4.617 -1.825 2.013 H5 EMV 36 EMV H6 H6 H 0 1 N N N -17.554 71.260 55.247 5.729 -0.836 -0.715 H6 EMV 37 EMV H7 H7 H 0 1 N N N -15.527 69.035 60.356 10.289 1.652 -0.523 H7 EMV 38 EMV H8 H8 H 0 1 N N N -16.129 67.524 59.594 9.299 1.650 -2.003 H8 EMV 39 EMV H9 H9 H 0 1 N N N -14.391 67.684 60.019 10.328 3.052 -1.621 H9 EMV 40 EMV H10 H10 H 0 1 N N N -17.232 73.385 53.276 2.213 -4.344 -1.648 H10 EMV 41 EMV H11 H11 H 0 1 N N N -16.951 75.800 53.590 0.172 -4.434 -3.021 H11 EMV 42 EMV H12 H12 H 0 1 N N N -18.928 77.270 53.775 -1.867 -3.275 -2.275 H12 EMV 43 EMV H13 H13 H 0 1 N N N -21.469 73.846 53.409 0.185 -1.932 1.225 H13 EMV 44 EMV H14 H14 H 0 1 N N N -22.867 75.485 54.474 -3.010 -1.564 -1.888 H14 EMV 45 EMV H15 H15 H 0 1 N N N -22.812 75.632 52.685 -3.527 -3.030 -1.021 H15 EMV 46 EMV H16 H16 H 0 1 N N N -26.310 79.511 53.762 -7.268 -0.142 1.536 H16 EMV 47 EMV H17 H17 H 0 1 N N N -25.979 81.819 53.428 -7.918 1.859 1.389 H17 EMV 48 EMV H18 H18 H 0 1 N N N -20.084 71.773 52.203 2.300 -2.990 1.764 H18 EMV 49 EMV H19 H19 H 0 1 N N N -18.511 71.515 53.031 3.145 -4.000 0.567 H19 EMV 50 EMV H21 H21 H 0 1 N N N -19.038 70.362 57.699 6.041 -0.080 2.224 H21 EMV 51 EMV H22 H22 H 0 1 N N N -14.122 70.559 59.198 9.731 4.560 0.279 H22 EMV 52 EMV H23 H23 H 0 1 N N N -12.948 69.254 58.814 8.277 4.232 1.252 H23 EMV 53 EMV H24 H24 H 0 1 N N N -13.644 70.254 57.494 9.692 3.159 1.378 H24 EMV 54 EMV H25 H25 H 0 1 N N N -13.759 67.161 57.649 8.342 4.557 -1.797 H25 EMV 55 EMV H26 H26 H 0 1 N N N -15.498 66.990 57.234 7.313 3.156 -2.178 H26 EMV 56 EMV H27 H27 H 0 1 N N N -14.470 68.154 56.331 6.888 4.230 -0.824 H27 EMV 57 EMV H28 H28 H 0 1 N N N -20.608 69.710 52.986 3.327 0.172 0.320 H28 EMV 58 EMV H29 H29 H 0 1 N N N -19.445 69.381 54.315 1.752 -0.627 0.100 H29 EMV 59 EMV H30 H30 H 0 1 N N N -21.590 68.249 54.698 1.794 -1.402 2.439 H30 EMV 60 EMV H31 H31 H 0 1 N N N -21.280 69.499 55.950 3.401 -0.671 2.668 H31 EMV 61 EMV H32 H32 H 0 1 N N N -22.443 69.828 54.620 1.984 0.367 2.377 H32 EMV 62 # 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 EMV C19 C01 SING N N 1 EMV C19 N20 SING N N 2 EMV C01 C02 DOUB Y N 3 EMV C01 C06 SING Y N 4 EMV C02 C03 SING Y N 5 EMV C06 C05 DOUB Y N 6 EMV C03 C04 DOUB Y N 7 EMV C05 C04 SING Y N 8 EMV C05 O07 SING N N 9 EMV S13 C09 SING Y N 10 EMV S13 C12 SING Y N 11 EMV C08 C09 SING N N 12 EMV C08 O07 SING N N 13 EMV C09 C10 DOUB Y N 14 EMV C12 C11 DOUB Y N 15 EMV C18 C14 SING Y N 16 EMV C18 C17 DOUB Y N 17 EMV C10 C11 SING Y N 18 EMV C11 C14 SING N N 19 EMV C30 N20 SING N N 20 EMV C30 C31 SING N N 21 EMV C14 C15 DOUB Y N 22 EMV C17 S16 SING Y N 23 EMV N20 C21 SING N N 24 EMV C15 S16 SING Y N 25 EMV C21 C22 SING N N 26 EMV C22 C23 DOUB N E 27 EMV C23 C24 SING N N 28 EMV C29 C26 SING N N 29 EMV C24 C25 TRIP N N 30 EMV C25 C26 SING N N 31 EMV C26 C27 SING N N 32 EMV C26 C28 SING N N 33 EMV C10 H1 SING N N 34 EMV C15 H2 SING N N 35 EMV C17 H3 SING N N 36 EMV C21 H4 SING N N 37 EMV C21 H5 SING N N 38 EMV C22 H6 SING N N 39 EMV C28 H7 SING N N 40 EMV C28 H8 SING N N 41 EMV C28 H9 SING N N 42 EMV C02 H10 SING N N 43 EMV C03 H11 SING N N 44 EMV C04 H12 SING N N 45 EMV C06 H13 SING N N 46 EMV C08 H14 SING N N 47 EMV C08 H15 SING N N 48 EMV C12 H16 SING N N 49 EMV C18 H17 SING N N 50 EMV C19 H18 SING N N 51 EMV C19 H19 SING N N 52 EMV C23 H21 SING N N 53 EMV C27 H22 SING N N 54 EMV C27 H23 SING N N 55 EMV C27 H24 SING N N 56 EMV C29 H25 SING N N 57 EMV C29 H26 SING N N 58 EMV C29 H27 SING N N 59 EMV C30 H28 SING N N 60 EMV C30 H29 SING N N 61 EMV C31 H30 SING N N 62 EMV C31 H31 SING N N 63 EMV C31 H32 SING N N 64 # 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 EMV SMILES ACDLabs 12.01 "c2c(c1cscc1)csc2COc3cccc(c3)CN(C\C=C\C#CC(C)(C)C)CC" EMV InChI InChI 1.03 "InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+" EMV InChIKey InChI 1.03 KIRGLCXNEVICOG-SOFGYWHQSA-N EMV SMILES_CANONICAL CACTVS 3.385 "CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1" EMV SMILES CACTVS 3.385 "CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1" EMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3" EMV SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3" # 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 EMV "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine" EMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-~{N}-ethyl-6,6-dimethyl-~{N}-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-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 EMV "Create component" 2018-01-22 RCSB EMV "Initial release" 2019-01-16 RCSB #