data_EUK # _chem_comp.id EUK _chem_comp.name "6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl2 N2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-19 _chem_comp.pdbx_modified_date 2019-03-29 _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 341.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EUK _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 6GCP _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 EUK CAG C1 C 0 1 Y N N 7.783 -14.660 13.814 -2.851 0.030 -0.989 CAG EUK 1 EUK CAD C2 C 0 1 Y N N 8.561 -13.620 14.119 -4.164 0.067 -0.530 CAD EUK 2 EUK SAC S1 S 0 1 Y N N 10.183 -13.344 13.695 -5.687 0.269 -1.393 SAC EUK 3 EUK CAB C3 C 0 1 Y N N 10.246 -11.840 14.534 -6.576 0.158 0.120 CAB EUK 4 EUK NAA N1 N 0 1 N N N 11.318 -11.030 14.626 -7.950 0.238 0.235 NAA EUK 5 EUK NAF N2 N 0 1 Y N N 9.046 -11.615 15.083 -5.764 -0.009 1.106 NAF EUK 6 EUK CAE C4 C 0 1 Y N N 8.106 -12.580 14.874 -4.443 -0.068 0.833 CAE EUK 7 EUK CAJ C5 C 0 1 Y N N 6.827 -12.612 15.318 -3.366 -0.243 1.727 CAJ EUK 8 EUK CAI C6 C 0 1 Y N N 5.962 -13.680 15.027 -2.075 -0.278 1.264 CAI EUK 9 EUK CAH C7 C 0 1 Y N N 6.468 -14.725 14.249 -1.807 -0.142 -0.096 CAH EUK 10 EUK SAK S2 S 0 1 N N N 5.531 -16.147 13.720 -0.145 -0.189 -0.678 SAK EUK 11 EUK CAL C8 C 0 1 N N N 4.528 -16.666 15.173 0.814 -0.427 0.844 CAL EUK 12 EUK CAM C9 C 0 1 Y N N 5.157 -17.280 16.260 2.282 -0.489 0.508 CAM EUK 13 EUK CAN C10 C 0 1 Y N N 6.460 -17.815 16.278 3.035 0.669 0.489 CAN EUK 14 EUK CAO C11 C 0 1 Y N N 6.963 -18.391 17.464 4.383 0.613 0.182 CAO EUK 15 EUK CLS CL1 CL 0 0 N N N 8.643 -19.114 17.605 5.330 2.068 0.158 CLS EUK 16 EUK CAP C12 C 0 1 Y N N 6.161 -18.437 18.603 4.976 -0.604 -0.107 CAP EUK 17 EUK CLT CL2 CL 0 0 N N N 6.759 -19.153 20.078 6.667 -0.677 -0.492 CLT EUK 18 EUK CAQ C13 C 0 1 Y N N 4.878 -17.914 18.576 4.220 -1.763 -0.087 CAQ EUK 19 EUK CAR C14 C 0 1 Y N N 4.384 -17.336 17.410 2.875 -1.706 0.225 CAR EUK 20 EUK H1 H1 H 0 1 N N N 8.185 -15.466 13.218 -2.645 0.131 -2.044 H1 EUK 21 EUK H2 H2 H 0 1 N N N 12.086 -11.434 14.129 -8.496 0.364 -0.557 H2 EUK 22 EUK H3 H3 H 0 1 N N N 11.097 -10.139 14.230 -8.368 0.167 1.107 H3 EUK 23 EUK H4 H4 H 0 1 N N N 6.460 -11.790 15.915 -3.559 -0.350 2.784 H4 EUK 24 EUK H5 H5 H 0 1 N N N 4.945 -13.693 15.391 -1.260 -0.412 1.960 H5 EUK 25 EUK H6 H6 H 0 1 N N N 4.032 -15.763 15.559 0.631 0.406 1.522 H6 EUK 26 EUK H7 H7 H 0 1 N N N 3.769 -17.371 14.803 0.511 -1.359 1.322 H7 EUK 27 EUK H8 H8 H 0 1 N N N 7.071 -17.784 15.388 2.572 1.618 0.714 H8 EUK 28 EUK H9 H9 H 0 1 N N N 4.260 -17.955 19.461 4.682 -2.713 -0.312 H9 EUK 29 EUK H10 H10 H 0 1 N N N 3.385 -16.926 17.401 2.286 -2.611 0.245 H10 EUK 30 # # 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 EUK SAC CAD SING Y N 1 EUK SAC CAB SING Y N 2 EUK SAK CAH SING N N 3 EUK SAK CAL SING N N 4 EUK CAG CAD DOUB Y N 5 EUK CAG CAH SING Y N 6 EUK CAD CAE SING Y N 7 EUK CAH CAI DOUB Y N 8 EUK CAB NAA SING N N 9 EUK CAB NAF DOUB Y N 10 EUK CAE NAF SING Y N 11 EUK CAE CAJ DOUB Y N 12 EUK CAI CAJ SING Y N 13 EUK CAL CAM SING N N 14 EUK CAM CAN DOUB Y N 15 EUK CAM CAR SING Y N 16 EUK CAN CAO SING Y N 17 EUK CAR CAQ DOUB Y N 18 EUK CAO CLS SING N N 19 EUK CAO CAP DOUB Y N 20 EUK CAQ CAP SING Y N 21 EUK CAP CLT SING N N 22 EUK CAG H1 SING N N 23 EUK NAA H2 SING N N 24 EUK NAA H3 SING N N 25 EUK CAJ H4 SING N N 26 EUK CAI H5 SING N N 27 EUK CAL H6 SING N N 28 EUK CAL H7 SING N N 29 EUK CAN H8 SING N N 30 EUK CAQ H9 SING N N 31 EUK CAR H10 SING N N 32 # # 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 EUK InChI InChI 1.03 "InChI=1S/C14H10Cl2N2S2/c15-10-3-1-8(5-11(10)16)7-19-9-2-4-12-13(6-9)20-14(17)18-12/h1-6H,7H2,(H2,17,18)" EUK InChIKey InChI 1.03 MEVVEKKHDRENAE-UHFFFAOYSA-N EUK SMILES_CANONICAL CACTVS 3.385 "Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1" EUK SMILES CACTVS 3.385 "Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1" EUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl" EUK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id EUK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-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 EUK "Create component" 2018-04-19 RCSB EUK "Initial release" 2019-04-03 RCSB ##