data_E2J # _chem_comp.id E2J _chem_comp.name "6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H25 F2 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Ritanserin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 477.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2J _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 6BQH _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 E2J C10 C1 C 0 1 N N N 39.372 36.092 61.609 6.781 -0.364 0.005 C10 E2J 1 E2J N11 N1 N 0 1 N N N 38.390 36.423 60.816 6.318 -1.064 -1.015 N11 E2J 2 E2J C12 C2 C 0 1 N N N 37.658 33.183 59.160 2.784 0.074 -1.197 C12 E2J 3 E2J C13 C3 C 0 1 N N N 38.532 33.077 57.911 1.895 -0.844 -0.356 C13 E2J 4 E2J C15 C4 C 0 1 N N N 38.440 32.363 55.619 -0.353 -1.724 -0.170 C15 E2J 5 E2J C26 C5 C 0 1 Y N N 38.982 29.200 52.965 -4.006 1.363 -0.190 C26 E2J 6 E2J C28 C6 C 0 1 Y N N 38.951 28.514 50.657 -3.866 3.569 0.746 C28 E2J 7 E2J C31 C7 C 0 1 Y N N 39.995 30.113 52.664 -5.076 1.771 -0.985 C31 E2J 8 E2J C33 C8 C 0 1 N N N 37.583 29.742 56.557 -1.364 0.851 -1.167 C33 E2J 9 E2J C34 C9 C 0 1 N N N 38.358 30.749 57.408 -0.000 0.657 -0.496 C34 E2J 10 E2J C19 C10 C 0 1 Y N N 38.551 27.657 54.936 -4.379 -1.154 0.155 C19 E2J 11 E2J C18 C11 C 0 1 N N N 38.463 29.023 54.352 -3.509 -0.031 -0.271 C18 E2J 12 E2J C21 C12 C 0 1 Y N N 39.743 25.984 56.183 -5.577 -2.318 1.880 C21 E2J 13 E2J C01 C13 C 0 1 N N N 36.683 35.965 59.133 4.556 -1.758 -2.587 C01 E2J 14 E2J C02 C14 C 0 1 N N N 37.816 35.532 60.025 5.060 -0.948 -1.420 C02 E2J 15 E2J C03 C15 C 0 1 N N N 38.274 34.229 60.050 4.219 -0.078 -0.759 C03 E2J 16 E2J C04 C16 C 0 1 N N N 39.327 33.877 60.895 4.709 0.660 0.319 C04 E2J 17 E2J O05 O1 O 0 1 N N N 39.731 32.723 60.911 3.977 1.435 0.914 O05 E2J 18 E2J N06 N2 N 0 1 N N N 39.895 34.829 61.701 6.010 0.513 0.705 N06 E2J 19 E2J C07 C17 C 0 1 N N N 40.931 34.664 62.592 6.643 1.156 1.740 C07 E2J 20 E2J C08 C18 C 0 1 N N N 41.387 35.688 63.316 7.915 0.888 1.979 C08 E2J 21 E2J S09 S1 S 0 1 N N N 40.338 37.028 62.769 8.382 -0.314 0.763 S09 E2J 22 E2J N14 N3 N 0 1 N N N 37.959 32.097 56.983 0.497 -0.695 -0.783 N14 E2J 23 E2J C16 C19 C 0 1 N N N 37.717 31.434 54.636 -1.741 -1.691 -0.819 C16 E2J 24 E2J C17 C20 C 0 1 N N N 37.932 30.008 55.107 -2.274 -0.277 -0.727 C17 E2J 25 E2J C20 C21 C 0 1 Y N N 39.683 27.256 55.651 -4.767 -1.271 1.489 C20 E2J 26 E2J C22 C22 C 0 1 Y N N 38.687 25.101 56.003 -6.004 -3.251 0.949 C22 E2J 27 E2J C23 C23 C 0 1 Y N N 37.565 25.491 55.290 -5.630 -3.132 -0.380 C23 E2J 28 E2J C24 C24 C 0 1 Y N N 37.496 26.761 54.755 -4.816 -2.092 -0.779 C24 E2J 29 E2J F25 F1 F 0 1 N N N 38.747 23.857 56.524 -6.797 -4.274 1.336 F25 E2J 30 E2J C27 C25 C 0 1 Y N N 38.475 28.393 51.947 -3.400 2.273 0.675 C27 E2J 31 E2J C29 C26 C 0 1 Y N N 39.944 29.434 50.364 -4.934 3.968 -0.042 C29 E2J 32 E2J C30 C27 C 0 1 Y N N 40.463 30.233 51.371 -5.535 3.069 -0.908 C30 E2J 33 E2J F32 F2 F 0 1 N N N 40.405 29.550 49.099 -5.386 5.239 0.031 F32 E2J 34 E2J H1 H1 H 0 1 N N N 36.637 33.481 58.881 2.695 -0.196 -2.249 H1 E2J 35 E2J H2 H2 H 0 1 N N N 37.628 32.215 59.682 2.471 1.109 -1.060 H2 E2J 36 E2J H3 H3 H 0 1 N N N 39.544 32.757 58.200 2.208 -1.879 -0.493 H3 E2J 37 E2J H4 H4 H 0 1 N N N 38.584 34.059 57.418 1.984 -0.573 0.696 H4 E2J 38 E2J H5 H5 H 0 1 N N N 39.523 32.179 55.569 0.097 -2.705 -0.322 H5 E2J 39 E2J H6 H6 H 0 1 N N N 38.233 33.410 55.354 -0.446 -1.529 0.899 H6 E2J 40 E2J H7 H7 H 0 1 N N N 38.548 27.889 49.874 -3.398 4.275 1.417 H7 E2J 41 E2J H8 H8 H 0 1 N N N 40.414 30.728 53.447 -5.545 1.071 -1.661 H8 E2J 42 E2J H9 H9 H 0 1 N N N 36.502 29.872 56.713 -1.791 1.807 -0.864 H9 E2J 43 E2J H10 H10 H 0 1 N N N 37.873 28.717 56.831 -1.248 0.828 -2.251 H10 E2J 44 E2J H11 H11 H 0 1 N N N 38.116 30.605 58.471 0.704 1.393 -0.884 H11 E2J 45 E2J H12 H12 H 0 1 N N N 39.439 30.613 57.256 -0.103 0.785 0.582 H12 E2J 46 E2J H13 H13 H 0 1 N N N 40.614 25.675 56.741 -5.878 -2.409 2.913 H13 E2J 47 E2J H14 H14 H 0 1 N N N 36.487 37.037 59.283 4.710 -1.200 -3.510 H14 E2J 48 E2J H15 H15 H 0 1 N N N 36.955 35.786 58.082 5.101 -2.701 -2.637 H15 E2J 49 E2J H16 H16 H 0 1 N N N 35.780 35.389 59.382 3.493 -1.960 -2.457 H16 E2J 50 E2J H18 H18 H 0 1 N N N 41.382 33.690 62.707 6.109 1.870 2.350 H18 E2J 51 E2J H19 H19 H 0 1 N N N 42.184 35.703 64.044 8.539 1.313 2.751 H19 E2J 52 E2J H21 H21 H 0 1 N N N 38.132 31.562 53.625 -1.665 -1.987 -1.865 H21 E2J 53 E2J H22 H22 H 0 1 N N N 36.642 31.666 54.623 -2.410 -2.371 -0.291 H22 E2J 54 E2J H23 H23 H 0 1 N N N 40.508 27.939 55.787 -4.434 -0.545 2.215 H23 E2J 55 E2J H24 H24 H 0 1 N N N 36.745 24.802 55.153 -5.965 -3.862 -1.102 H24 E2J 56 E2J H25 H25 H 0 1 N N N 36.623 27.063 54.195 -4.518 -2.005 -1.813 H25 E2J 57 E2J H26 H26 H 0 1 N N N 37.705 27.669 52.169 -2.568 1.963 1.290 H26 E2J 58 E2J H27 H27 H 0 1 N N N 41.236 30.952 51.143 -6.367 3.385 -1.520 H27 E2J 59 # # 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 E2J F32 C29 SING N N 1 E2J C29 C28 DOUB Y N 2 E2J C29 C30 SING Y N 3 E2J C28 C27 SING Y N 4 E2J C30 C31 DOUB Y N 5 E2J C27 C26 DOUB Y N 6 E2J C31 C26 SING Y N 7 E2J C26 C18 SING N N 8 E2J C18 C19 SING N N 9 E2J C18 C17 DOUB N N 10 E2J C16 C17 SING N N 11 E2J C16 C15 SING N N 12 E2J C24 C19 DOUB Y N 13 E2J C24 C23 SING Y N 14 E2J C19 C20 SING Y N 15 E2J C17 C33 SING N N 16 E2J C23 C22 DOUB Y N 17 E2J C15 N14 SING N N 18 E2J C20 C21 DOUB Y N 19 E2J C22 C21 SING Y N 20 E2J C22 F25 SING N N 21 E2J C33 C34 SING N N 22 E2J N14 C34 SING N N 23 E2J N14 C13 SING N N 24 E2J C13 C12 SING N N 25 E2J C01 C02 SING N N 26 E2J C12 C03 SING N N 27 E2J C02 C03 DOUB N N 28 E2J C02 N11 SING N N 29 E2J C03 C04 SING N N 30 E2J N11 C10 DOUB N N 31 E2J C04 O05 DOUB N N 32 E2J C04 N06 SING N N 33 E2J C10 N06 SING N N 34 E2J C10 S09 SING N N 35 E2J N06 C07 SING N N 36 E2J C07 C08 DOUB N N 37 E2J S09 C08 SING N N 38 E2J C12 H1 SING N N 39 E2J C12 H2 SING N N 40 E2J C13 H3 SING N N 41 E2J C13 H4 SING N N 42 E2J C15 H5 SING N N 43 E2J C15 H6 SING N N 44 E2J C28 H7 SING N N 45 E2J C31 H8 SING N N 46 E2J C33 H9 SING N N 47 E2J C33 H10 SING N N 48 E2J C34 H11 SING N N 49 E2J C34 H12 SING N N 50 E2J C21 H13 SING N N 51 E2J C01 H14 SING N N 52 E2J C01 H15 SING N N 53 E2J C01 H16 SING N N 54 E2J C07 H18 SING N N 55 E2J C08 H19 SING N N 56 E2J C16 H21 SING N N 57 E2J C16 H22 SING N N 58 E2J C20 H23 SING N N 59 E2J C23 H24 SING N N 60 E2J C24 H25 SING N N 61 E2J C27 H26 SING N N 62 E2J C30 H27 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 E2J SMILES ACDLabs 12.01 "C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c3ccc(F)cc3)=C(N=4)C)=O)C=CS5" E2J InChI InChI 1.03 "InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3" E2J InChIKey InChI 1.03 JUQLTPCYUFPYKE-UHFFFAOYSA-N E2J SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1" E2J SMILES CACTVS 3.385 "CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1" E2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3" E2J SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3" # # 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 E2J "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one" E2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E2J "Create component" 2017-11-28 RCSB E2J "Initial release" 2018-02-14 RCSB E2J "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E2J _pdbx_chem_comp_synonyms.name Ritanserin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##