data_Y3L # _chem_comp.id Y3L _chem_comp.name "N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Cl N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-11 _chem_comp.pdbx_modified_date 2016-06-24 _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 226.683 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y3L _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 5A4Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Y3L NAG NAG N 0 1 Y N N -17.205 23.940 33.300 0.821 -1.499 -0.001 NAG Y3L 1 Y3L CAM CAM C 0 1 Y N N -17.215 22.602 33.119 -0.471 -1.116 -0.000 CAM Y3L 2 Y3L CAE CAE C 0 1 Y N N -16.213 21.754 33.370 -1.631 -1.920 0.000 CAE Y3L 3 Y3L CAD CAD C 0 1 Y N N -16.342 20.393 33.118 -2.876 -1.345 0.000 CAD Y3L 4 Y3L CAK CAK C 0 1 Y N N -17.539 19.907 32.595 -3.016 0.036 0.000 CAK Y3L 5 Y3L CLAC CLAC CL 0 0 N N N -17.789 18.143 32.236 -4.599 0.749 0.000 CLAC Y3L 6 Y3L CAF CAF C 0 1 Y N N -18.556 20.822 32.346 -1.898 0.841 0.000 CAF Y3L 7 Y3L CAN CAN C 0 1 Y N N -18.380 22.120 32.607 -0.626 0.273 -0.000 CAN Y3L 8 Y3L SAI SAI S 0 1 Y N N -19.437 23.377 32.395 0.974 1.011 -0.000 SAI Y3L 9 Y3L CAL CAL C 0 1 Y N N -18.338 24.547 32.964 1.722 -0.580 -0.001 CAL Y3L 10 Y3L NAH NAH N 0 1 N N N -18.462 25.867 33.114 3.088 -0.812 0.000 NAH Y3L 11 Y3L CAJ CAJ C 0 1 N N N -19.302 26.668 32.412 3.948 0.227 0.000 CAJ Y3L 12 Y3L OAB OAB O 0 1 N N N -19.284 27.884 32.583 3.526 1.363 -0.001 OAB Y3L 13 Y3L CAA CAA C 0 1 N N N -20.269 26.086 31.363 5.434 -0.025 0.001 CAA Y3L 14 Y3L HAH HAH H 0 1 N N N -17.885 26.304 33.804 3.426 -1.721 0.001 HAH Y3L 15 Y3L HAE HAE H 0 1 N N N -15.287 22.133 33.776 -1.538 -2.996 -0.000 HAE Y3L 16 Y3L HAD HAD H 0 1 N N N -15.524 19.720 33.325 -3.756 -1.972 0.000 HAD Y3L 17 Y3L HAF HAF H 0 1 N N N -19.496 20.480 31.938 -2.008 1.916 -0.001 HAF Y3L 18 Y3L HAA1 HAA1 H 0 0 N N N -20.836 26.903 30.893 5.620 -1.099 0.002 HAA1 Y3L 19 Y3L HAA2 HAA2 H 0 0 N N N -19.695 25.549 30.594 5.878 0.420 -0.889 HAA2 Y3L 20 Y3L HAA3 HAA3 H 0 0 N N N -20.966 25.390 31.853 5.877 0.421 0.891 HAA3 Y3L 21 # 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 Y3L NAG CAM SING Y N 1 Y3L NAG CAL DOUB Y N 2 Y3L CAM CAE SING Y N 3 Y3L CAM CAN DOUB Y N 4 Y3L CAE CAD DOUB Y N 5 Y3L CAD CAK SING Y N 6 Y3L CAK CLAC SING N N 7 Y3L CAK CAF DOUB Y N 8 Y3L CAF CAN SING Y N 9 Y3L CAN SAI SING Y N 10 Y3L SAI CAL SING Y N 11 Y3L CAL NAH SING N N 12 Y3L NAH CAJ SING N N 13 Y3L CAJ OAB DOUB N N 14 Y3L CAJ CAA SING N N 15 Y3L NAH HAH SING N N 16 Y3L CAE HAE SING N N 17 Y3L CAD HAD SING N N 18 Y3L CAF HAF SING N N 19 Y3L CAA HAA1 SING N N 20 Y3L CAA HAA2 SING N N 21 Y3L CAA HAA3 SING N N 22 # 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 Y3L InChI InChI 1.03 "InChI=1S/C9H7ClN2OS/c1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9/h2-4H,1H3,(H,11,12,13)" Y3L InChIKey InChI 1.03 BCQXILHHRAEBLY-UHFFFAOYSA-N Y3L SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1sc2cc(Cl)ccc2n1" Y3L SMILES CACTVS 3.385 "CC(=O)Nc1sc2cc(Cl)ccc2n1" Y3L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)Cl" Y3L SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)Cl" # 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 Y3L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-chloranyl-1,3-benzothiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y3L "Create component" 2015-06-11 EBI Y3L "Initial release" 2016-06-29 RCSB #