data_BNQ # _chem_comp.id BNQ _chem_comp.name "~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 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 2017-10-11 _chem_comp.pdbx_modified_date 2018-08-24 _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 358.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNQ _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 6EPA _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 BNQ C10 C1 C 0 1 Y N N -7.479 -10.211 12.247 4.640 1.236 -1.174 C10 BNQ 1 BNQ C13 C2 C 0 1 N N N -8.889 -3.592 10.618 -1.447 -1.184 0.163 C13 BNQ 2 BNQ C15 C3 C 0 1 Y N N -6.455 -3.617 9.850 -3.797 -0.732 -0.487 C15 BNQ 3 BNQ C17 C4 C 0 1 Y N N -4.939 -4.723 8.337 -5.640 -1.467 0.854 C17 BNQ 4 BNQ C20 C5 C 0 1 Y N N -5.657 -4.036 10.908 -4.559 -0.902 -1.628 C20 BNQ 5 BNQ C21 C6 C 0 1 Y N N -7.380 -1.565 10.967 -2.282 1.145 -0.001 C21 BNQ 6 BNQ C22 C7 C 0 1 Y N N -7.154 -0.319 10.397 -2.437 1.324 1.361 C22 BNQ 7 BNQ C24 C8 C 0 1 Y N N -6.781 0.644 12.559 -2.094 3.678 1.092 C24 BNQ 8 BNQ C26 C9 C 0 1 Y N N -7.294 -1.686 12.348 -2.033 2.233 -0.817 C26 BNQ 9 BNQ C05 C10 C 0 1 Y N N -8.591 -6.845 12.348 2.299 -1.060 0.338 C05 BNQ 10 BNQ C06 C11 C 0 1 Y N N -9.357 -9.004 13.145 4.771 -0.705 0.254 C06 BNQ 11 BNQ C07 C12 C 0 1 Y N N -9.892 -10.180 13.655 6.158 -0.586 0.265 C07 BNQ 12 BNQ C08 C13 C 0 1 Y N N -9.210 -11.369 13.452 6.772 0.429 -0.434 C08 BNQ 13 BNQ C09 C14 C 0 1 Y N N -8.017 -11.382 12.755 6.009 1.337 -1.152 C09 BNQ 14 BNQ C11 C15 C 0 1 Y N N -8.150 -9.001 12.439 3.989 0.204 -0.466 C11 BNQ 15 BNQ C12 C16 C 0 1 N N N -8.554 -5.065 10.734 -0.017 -0.758 -0.047 C12 BNQ 16 BNQ C14 C17 C 0 1 N N N -7.697 -2.769 10.088 -2.378 -0.236 -0.595 C14 BNQ 17 BNQ C16 C18 C 0 1 Y N N -6.074 -3.964 8.560 -4.339 -1.012 0.754 C16 BNQ 18 BNQ C18 C19 C 0 1 Y N N -4.163 -5.141 9.398 -6.401 -1.642 -0.287 C18 BNQ 19 BNQ C19 C20 C 0 1 Y N N -4.524 -4.797 10.683 -5.861 -1.357 -1.528 C19 BNQ 20 BNQ C23 C21 C 0 1 Y N N -6.859 0.777 11.188 -2.343 2.590 1.907 C23 BNQ 21 BNQ C25 C22 C 0 1 Y N N -6.999 -0.589 13.138 -1.939 3.499 -0.270 C25 BNQ 22 BNQ N03 N1 N 0 1 Y N N -7.729 -7.753 11.985 2.669 -0.052 -0.373 N03 BNQ 23 BNQ N04 N2 N 0 1 N N N -8.410 -5.523 12.012 0.984 -1.451 0.531 N04 BNQ 24 BNQ O02 O1 O 0 1 N N N -8.662 -5.824 9.774 0.233 0.208 -0.735 O02 BNQ 25 BNQ S01 S1 S 0 1 Y N N -9.988 -7.383 13.245 3.699 -1.869 1.028 S01 BNQ 26 BNQ H101 H1 H 0 0 N N N -6.545 -10.233 11.705 4.058 1.953 -1.734 H101 BNQ 27 BNQ H132 H2 H 0 0 N N N -9.169 -3.212 11.612 -1.582 -2.200 -0.207 H132 BNQ 28 BNQ H131 H3 H 0 0 N N N -9.737 -3.474 9.928 -1.684 -1.151 1.227 H131 BNQ 29 BNQ H171 H4 H 0 0 N N N -4.660 -4.989 7.328 -6.063 -1.686 1.823 H171 BNQ 30 BNQ H201 H5 H 0 0 N N N -5.925 -3.764 11.918 -4.138 -0.679 -2.597 H201 BNQ 31 BNQ H221 H6 H 0 0 N N N -7.209 -0.204 9.325 -2.632 0.474 1.999 H221 BNQ 32 BNQ H241 H7 H 0 0 N N N -6.551 1.500 13.175 -2.020 4.667 1.518 H241 BNQ 33 BNQ H261 H8 H 0 0 N N N -7.459 -2.648 12.811 -1.912 2.093 -1.880 H261 BNQ 34 BNQ H071 H9 H 0 0 N N N -10.824 -10.168 14.201 6.754 -1.293 0.824 H071 BNQ 35 BNQ H081 H10 H 0 0 N N N -9.614 -12.292 13.841 7.849 0.518 -0.423 H081 BNQ 36 BNQ H091 H11 H 0 0 N N N -7.498 -12.317 12.604 6.495 2.132 -1.698 H091 BNQ 37 BNQ H141 H12 H 0 0 N N N -8.002 -2.373 9.108 -2.085 -0.201 -1.645 H141 BNQ 38 BNQ H161 H13 H 0 0 N N N -6.671 -3.637 7.721 -3.745 -0.875 1.646 H161 BNQ 39 BNQ H181 H14 H 0 0 N N N -3.278 -5.734 9.223 -7.418 -1.997 -0.210 H181 BNQ 40 BNQ H191 H15 H 0 0 N N N -3.920 -5.123 11.517 -6.455 -1.493 -2.419 H191 BNQ 41 BNQ H231 H16 H 0 0 N N N -6.689 1.740 10.730 -2.465 2.730 2.971 H231 BNQ 42 BNQ H251 H17 H 0 0 N N N -6.939 -0.698 14.211 -1.745 4.349 -0.908 H251 BNQ 43 BNQ H041 H18 H 0 0 N N N -8.164 -4.873 12.731 0.784 -2.224 1.082 H041 BNQ 44 # 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 BNQ C17 C16 DOUB Y N 1 BNQ C17 C18 SING Y N 2 BNQ C16 C15 SING Y N 3 BNQ C18 C19 DOUB Y N 4 BNQ O02 C12 DOUB N N 5 BNQ C15 C14 SING N N 6 BNQ C15 C20 DOUB Y N 7 BNQ C14 C13 SING N N 8 BNQ C14 C21 SING N N 9 BNQ C22 C21 DOUB Y N 10 BNQ C22 C23 SING Y N 11 BNQ C13 C12 SING N N 12 BNQ C19 C20 SING Y N 13 BNQ C12 N04 SING N N 14 BNQ C21 C26 SING Y N 15 BNQ C23 C24 DOUB Y N 16 BNQ N03 C05 DOUB Y N 17 BNQ N03 C11 SING Y N 18 BNQ N04 C05 SING N N 19 BNQ C10 C11 DOUB Y N 20 BNQ C10 C09 SING Y N 21 BNQ C26 C25 DOUB Y N 22 BNQ C05 S01 SING Y N 23 BNQ C11 C06 SING Y N 24 BNQ C24 C25 SING Y N 25 BNQ C09 C08 DOUB Y N 26 BNQ C06 S01 SING Y N 27 BNQ C06 C07 DOUB Y N 28 BNQ C08 C07 SING Y N 29 BNQ C10 H101 SING N N 30 BNQ C13 H132 SING N N 31 BNQ C13 H131 SING N N 32 BNQ C17 H171 SING N N 33 BNQ C20 H201 SING N N 34 BNQ C22 H221 SING N N 35 BNQ C24 H241 SING N N 36 BNQ C26 H261 SING N N 37 BNQ C07 H071 SING N N 38 BNQ C08 H081 SING N N 39 BNQ C09 H091 SING N N 40 BNQ C14 H141 SING N N 41 BNQ C16 H161 SING N N 42 BNQ C18 H181 SING N N 43 BNQ C19 H191 SING N N 44 BNQ C23 H231 SING N N 45 BNQ C25 H251 SING N N 46 BNQ N04 H041 SING N N 47 # 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 BNQ InChI InChI 1.03 "InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)" BNQ InChIKey InChI 1.03 GYQWKTIZRYVFEM-UHFFFAOYSA-N BNQ SMILES_CANONICAL CACTVS 3.385 "O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3" BNQ SMILES CACTVS 3.385 "O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3" BNQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CC(=O)Nc2nc3ccccc3s2)c4ccccc4" BNQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CC(=O)Nc2nc3ccccc3s2)c4ccccc4" # 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 BNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNQ "Create component" 2017-10-11 EBI BNQ "Initial release" 2018-08-29 RCSB #