data_4ED # _chem_comp.id 4ED _chem_comp.name "5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-06 _chem_comp.pdbx_modified_date 2015-05-22 _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 266.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ED _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 4YJ2 _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 4ED C10 C1 C 0 1 Y N N -17.445 64.830 -32.754 -4.799 1.214 0.009 C10 4ED 1 4ED C17 C2 C 0 1 Y N N -14.254 66.183 -40.210 3.487 1.298 -0.000 C17 4ED 2 4ED C01 C3 C 0 1 N N N -15.737 64.961 -43.478 5.781 -1.695 0.004 C01 4ED 3 4ED C02 C4 C 0 1 Y N N -15.507 65.169 -42.029 4.528 -0.859 0.001 C02 4ED 4 4ED C03 C5 C 0 1 Y N N -16.342 64.530 -41.120 3.311 -1.470 -0.001 C03 4ED 5 4ED C04 C6 C 0 1 Y N N -16.133 64.719 -39.758 2.123 -0.705 0.002 C04 4ED 6 4ED N05 N1 N 0 1 Y N N -16.925 64.118 -38.739 0.855 -1.129 0.000 N05 4ED 7 4ED C06 C7 C 0 1 Y N N -16.484 64.479 -37.555 -0.084 -0.238 0.004 C06 4ED 8 4ED C07 C8 C 0 1 N N N -17.118 64.015 -36.328 -1.520 -0.534 0.002 C07 4ED 9 4ED C08 C9 C 0 1 N N N -17.180 64.746 -35.209 -2.415 0.472 0.007 C08 4ED 10 4ED C09 C10 C 0 1 Y N N -17.823 64.288 -33.987 -3.857 0.176 0.005 C09 4ED 11 4ED C11 C11 C 0 1 Y N N -18.084 64.383 -31.607 -6.141 0.881 0.008 C11 4ED 12 4ED C12 C12 C 0 1 Y N N -19.081 63.405 -31.716 -6.509 -0.453 -0.003 C12 4ED 13 4ED N13 N2 N 0 1 Y N N -19.456 62.871 -32.906 -5.601 -1.410 -0.012 N13 4ED 14 4ED C14 C13 C 0 1 Y N N -18.831 63.313 -34.018 -4.311 -1.146 -0.001 C14 4ED 15 4ED S15 S1 S 0 1 Y N N -15.084 65.579 -37.576 0.610 1.377 -0.012 S15 4ED 16 4ED C16 C14 C 0 1 Y N N -15.089 65.544 -39.301 2.233 0.692 -0.003 C16 4ED 17 4ED C18 C15 C 0 1 Y N N -14.459 65.998 -41.574 4.627 0.525 0.002 C18 4ED 18 4ED C19 C16 C 0 1 N N N -13.576 66.670 -42.568 5.983 1.183 0.004 C19 4ED 19 4ED H1 H1 H 0 1 N N N -16.671 65.581 -32.696 -4.485 2.248 0.018 H1 4ED 20 4ED H2 H2 H 0 1 N N N -13.453 66.818 -39.861 3.566 2.375 -0.004 H2 4ED 21 4ED H3 H3 H 0 1 N N N -15.154 64.094 -43.822 6.081 -1.898 1.032 H3 4ED 22 4ED H4 H4 H 0 1 N N N -16.807 64.778 -43.657 5.590 -2.637 -0.511 H4 4ED 23 4ED H5 H5 H 0 1 N N N -15.421 65.857 -44.032 6.578 -1.156 -0.508 H5 4ED 24 4ED H6 H6 H 0 1 N N N -17.143 63.894 -41.467 3.254 -2.549 -0.002 H6 4ED 25 4ED H7 H7 H 0 1 N N N -17.561 63.030 -36.321 -1.861 -1.559 -0.002 H7 4ED 26 4ED H8 H8 H 0 1 N N N -16.729 65.727 -35.213 -2.074 1.497 0.011 H8 4ED 27 4ED H9 H9 H 0 1 N N N -17.816 64.784 -30.641 -6.895 1.655 0.016 H9 4ED 28 4ED H10 H10 H 0 1 N N N -19.571 63.062 -30.817 -7.557 -0.715 -0.004 H10 4ED 29 4ED H11 H11 H 0 1 N N N -19.119 62.898 -34.972 -3.598 -1.957 -0.004 H11 4ED 30 4ED H12 H12 H 0 1 N N N -13.997 67.652 -42.828 6.312 1.342 -1.023 H12 4ED 31 4ED H13 H13 H 0 1 N N N -12.573 66.804 -42.136 5.921 2.142 0.519 H13 4ED 32 4ED H14 H14 H 0 1 N N N -13.505 66.050 -43.474 6.698 0.540 0.519 H14 4ED 33 # 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 4ED C01 C02 SING N N 1 4ED C19 C18 SING N N 2 4ED C02 C18 DOUB Y N 3 4ED C02 C03 SING Y N 4 4ED C18 C17 SING Y N 5 4ED C03 C04 DOUB Y N 6 4ED C17 C16 DOUB Y N 7 4ED C04 C16 SING Y N 8 4ED C04 N05 SING Y N 9 4ED C16 S15 SING Y N 10 4ED N05 C06 DOUB Y N 11 4ED S15 C06 SING Y N 12 4ED C06 C07 SING N N 13 4ED C07 C08 DOUB N E 14 4ED C08 C09 SING N N 15 4ED C14 C09 DOUB Y N 16 4ED C14 N13 SING Y N 17 4ED C09 C10 SING Y N 18 4ED N13 C12 DOUB Y N 19 4ED C10 C11 DOUB Y N 20 4ED C12 C11 SING Y N 21 4ED C10 H1 SING N N 22 4ED C17 H2 SING N N 23 4ED C01 H3 SING N N 24 4ED C01 H4 SING N N 25 4ED C01 H5 SING N N 26 4ED C03 H6 SING N N 27 4ED C07 H7 SING N N 28 4ED C08 H8 SING N N 29 4ED C11 H9 SING N N 30 4ED C12 H10 SING N N 31 4ED C14 H11 SING N N 32 4ED C19 H12 SING N N 33 4ED C19 H13 SING N N 34 4ED C19 H14 SING N N 35 # 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 4ED SMILES ACDLabs 12.01 "c1ccncc1\C=C\c3nc2cc(C)c(cc2s3)C" 4ED InChI InChI 1.03 "InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+" 4ED InChIKey InChI 1.03 RPEVBUFPLMBCTD-AATRIKPKSA-N 4ED SMILES_CANONICAL CACTVS 3.385 "Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C" 4ED SMILES CACTVS 3.385 "Cc1cc2sc(C=Cc3cccnc3)nc2cc1C" 4ED SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3" 4ED SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1C)sc(n2)C=Cc3cccnc3" # 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 4ED "SYSTEMATIC NAME" ACDLabs 12.01 "5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole" 4ED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5,6-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-1,3-benzothiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ED "Create component" 2015-03-06 RCSB 4ED "Initial release" 2015-05-27 RCSB #