data_BQV # _chem_comp.id BQV _chem_comp.name "N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-23 _chem_comp.pdbx_modified_date 2018-08-17 _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 327.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQV _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 6ARI _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 BQV C14 C1 C 0 1 Y N N -23.330 7.509 -48.039 5.494 0.898 -1.303 C14 BQV 1 BQV C15 C2 C 0 1 Y N N -22.378 8.041 -47.093 6.674 1.264 -0.676 C15 BQV 2 BQV C16 C3 C 0 1 Y N N -22.130 7.225 -46.065 6.697 1.064 0.641 C16 BQV 3 BQV C18 C4 C 0 1 Y N N -27.530 5.368 -50.125 0.611 -2.542 0.011 C18 BQV 4 BQV C19 C5 C 0 1 Y N N -28.372 4.839 -51.079 -0.666 -3.018 -0.228 C19 BQV 5 BQV C20 C6 C 0 1 Y N N -29.335 3.921 -50.716 -1.746 -2.162 -0.173 C20 BQV 6 BQV C02 C7 C 0 1 N N N -30.472 2.552 -48.950 -2.702 0.111 0.187 C02 BQV 7 BQV C05 C8 C 0 1 N N N -33.306 1.096 -48.123 -4.962 1.845 -1.343 C05 BQV 8 BQV C08 C9 C 0 1 Y N N -29.454 3.539 -49.391 -1.549 -0.812 0.125 C08 BQV 9 BQV C09 C10 C 0 1 Y N N -28.603 4.073 -48.427 -0.258 -0.339 0.366 C09 BQV 10 BQV C10 C11 C 0 1 Y N N -27.638 5.001 -48.791 0.813 -1.206 0.307 C10 BQV 11 BQV C11 C12 C 0 1 N N N -26.676 5.614 -47.815 2.207 -0.697 0.572 C11 BQV 12 BQV C13 C13 C 0 1 Y N N -23.799 6.300 -47.716 4.556 0.398 -0.485 C13 BQV 13 BQV N03 N1 N 0 1 N N N -31.010 2.742 -47.694 -3.947 -0.350 -0.046 N03 BQV 14 BQV O01 O1 O 0 1 N N N -30.808 1.637 -49.681 -2.527 1.285 0.447 O01 BQV 15 BQV O06 O2 O 0 1 N N N -32.960 2.943 -46.070 -5.094 1.343 1.274 O06 BQV 16 BQV O07 O3 O 0 1 N N N -31.525 0.659 -46.022 -6.364 -0.142 -0.244 O07 BQV 17 BQV S04 S1 S 0 1 N N N -32.193 1.808 -46.859 -5.239 0.684 0.023 S04 BQV 18 BQV S12 S2 S 0 1 N N N -24.981 5.300 -48.646 2.959 -0.154 -0.987 S12 BQV 19 BQV S17 S3 S 0 1 Y N N -23.071 5.705 -46.179 5.165 0.376 1.165 S17 BQV 20 BQV H1 H1 H 0 1 N N N -23.636 8.040 -48.928 5.341 1.011 -2.366 H1 BQV 21 BQV H2 H2 H 0 1 N N N -21.910 9.008 -47.206 7.513 1.680 -1.214 H2 BQV 22 BQV H3 H3 H 0 1 N N N -21.445 7.454 -45.262 7.530 1.290 1.290 H3 BQV 23 BQV H4 H4 H 0 1 N N N -26.774 6.080 -50.420 1.453 -3.217 -0.030 H4 BQV 24 BQV H5 H5 H 0 1 N N N -28.278 5.143 -52.111 -0.818 -4.062 -0.459 H5 BQV 25 BQV H6 H6 H 0 1 N N N -29.993 3.502 -51.462 -2.743 -2.534 -0.361 H6 BQV 26 BQV H7 H7 H 0 1 N N N -34.080 0.489 -47.631 -4.929 1.297 -2.285 H7 BQV 27 BQV H8 H8 H 0 1 N N N -33.783 1.908 -48.691 -5.775 2.571 -1.373 H8 BQV 28 BQV H9 H9 H 0 1 N N N -32.724 0.462 -48.808 -4.016 2.365 -1.192 H9 BQV 29 BQV H10 H10 H 0 1 N N N -28.694 3.765 -47.396 -0.099 0.704 0.597 H10 BQV 30 BQV H11 H11 H 0 1 N N N -26.865 6.691 -47.694 2.162 0.142 1.266 H11 BQV 31 BQV H12 H12 H 0 1 N N N -26.735 5.119 -46.835 2.809 -1.496 1.007 H12 BQV 32 BQV H13 H13 H 0 1 N N N -30.663 3.537 -47.196 -4.087 -1.287 -0.253 H13 BQV 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 BQV C19 C20 DOUB Y N 1 BQV C19 C18 SING Y N 2 BQV C20 C08 SING Y N 3 BQV C18 C10 DOUB Y N 4 BQV O01 C02 DOUB N N 5 BQV C08 C02 SING N N 6 BQV C08 C09 DOUB Y N 7 BQV C02 N03 SING N N 8 BQV C10 C09 SING Y N 9 BQV C10 C11 SING N N 10 BQV S12 C11 SING N N 11 BQV S12 C13 SING N N 12 BQV C05 S04 SING N N 13 BQV C14 C13 DOUB Y N 14 BQV C14 C15 SING Y N 15 BQV C13 S17 SING Y N 16 BQV N03 S04 SING N N 17 BQV C15 C16 DOUB Y N 18 BQV S04 O06 DOUB N N 19 BQV S04 O07 DOUB N N 20 BQV S17 C16 SING Y N 21 BQV C14 H1 SING N N 22 BQV C15 H2 SING N N 23 BQV C16 H3 SING N N 24 BQV C18 H4 SING N N 25 BQV C19 H5 SING N N 26 BQV C20 H6 SING N N 27 BQV C05 H7 SING N N 28 BQV C05 H8 SING N N 29 BQV C05 H9 SING N N 30 BQV C09 H10 SING N N 31 BQV C11 H11 SING N N 32 BQV C11 H12 SING N N 33 BQV N03 H13 SING N N 34 # 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 BQV SMILES ACDLabs 12.01 "c1c(scc1)SCc2cccc(C(NS(C)(=O)=O)=O)c2" BQV InChI InChI 1.03 "InChI=1S/C13H13NO3S3/c1-20(16,17)14-13(15)11-5-2-4-10(8-11)9-19-12-6-3-7-18-12/h2-8H,9H2,1H3,(H,14,15)" BQV InChIKey InChI 1.03 VUNXNZBHBBHTIB-UHFFFAOYSA-N BQV SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NC(=O)c1cccc(CSc2sccc2)c1" BQV SMILES CACTVS 3.385 "C[S](=O)(=O)NC(=O)c1cccc(CSc2sccc2)c1" BQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NC(=O)c1cccc(c1)CSc2cccs2" BQV SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NC(=O)c1cccc(c1)CSc2cccs2" # 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 BQV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide" BQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methylsulfonyl-3-(thiophen-2-ylsulfanylmethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQV "Create component" 2017-08-23 RCSB BQV "Initial release" 2018-08-22 RCSB #