data_79W # _chem_comp.id 79W _chem_comp.name "3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-24 _chem_comp.pdbx_modified_date 2011-10-28 _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 238.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79W _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 2YDU _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 79W OAH OAH O 0 1 N N N 0.494 14.408 24.224 -5.311 -0.188 -0.632 OAH 79W 1 79W CAG CAG C 0 1 N N N 1.615 13.907 24.404 -4.206 -0.314 -1.115 CAG 79W 2 79W CAE CAE C 0 1 Y N N 1.822 12.393 24.264 -3.013 -0.216 -0.259 CAE 79W 3 79W CAD CAD C 0 1 Y N N 2.892 11.704 24.874 -1.737 -0.361 -0.812 CAD 79W 4 79W CAF CAF C 0 1 Y N N 0.867 11.725 23.518 -3.150 0.028 1.111 CAF 79W 5 79W CAA CAA C 0 1 Y N N 0.947 10.352 23.341 -2.027 0.119 1.907 CAA 79W 6 79W CAB CAB C 0 1 Y N N 2.019 9.674 23.910 -0.768 -0.031 1.353 CAB 79W 7 79W CAC CAC C 0 1 Y N N 3.009 10.328 24.670 -0.624 -0.268 -0.003 CAC 79W 8 79W CAI CAI C 0 1 N N S 4.085 9.309 25.252 0.752 -0.424 -0.597 CAI 79W 9 79W CAJ CAJ C 0 1 N N N 4.486 9.330 26.720 1.501 -1.590 0.079 CAJ 79W 10 79W CAK CAK C 0 1 N N N 5.424 8.038 26.802 2.978 -1.258 0.133 CAK 79W 11 79W OAP OAP O 0 1 N N N 5.574 7.380 27.818 3.887 -1.985 -0.190 OAP 79W 12 79W CAL CAL C 0 1 N N N 6.272 7.761 25.541 3.104 0.166 0.669 CAL 79W 13 79W SAM SAM S 0 1 N N N 5.696 9.048 24.431 1.775 1.050 -0.234 SAM 79W 14 79W OAO OAO O 0 1 N N N 5.235 8.502 23.113 2.296 1.574 -1.448 OAO 79W 15 79W OAN OAN O 0 1 N N N 6.736 10.164 24.353 1.077 1.900 0.665 OAN 79W 16 79W HAD HAD H 0 1 N N N 3.607 12.232 25.487 -1.623 -0.546 -1.870 HAD 79W 17 79W HAF HAF H 0 1 N N N 0.054 12.277 23.070 -4.132 0.145 1.545 HAF 79W 18 79W HAA HAA H 0 1 N N N 0.195 9.822 22.775 -2.131 0.307 2.966 HAA 79W 19 79W HAB HAB H 0 1 N N N 2.096 8.607 23.764 0.107 0.041 1.982 HAB 79W 20 79W HAI HAI H 0 1 N N N 3.357 8.517 25.020 0.685 -0.587 -1.673 HAI 79W 21 79W HAJ1 HAJ1 H 0 0 N N N 5.019 10.252 26.995 1.121 -1.732 1.091 HAJ1 79W 22 79W HAJ2 HAJ2 H 0 0 N N N 3.618 9.260 27.392 1.352 -2.504 -0.496 HAJ2 79W 23 79W HAL1 HAL1 H 0 0 N N N 7.351 7.837 25.741 2.924 0.192 1.743 HAL1 79W 24 79W HAL2 HAL2 H 0 0 N N N 6.097 6.753 25.136 4.081 0.586 0.428 HAL2 79W 25 79W HAG HAG H 0 1 N N N 2.451 14.541 24.661 -4.097 -0.502 -2.173 HAG 79W 26 # 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 79W OAH CAG DOUB N N 1 79W CAG CAE SING N N 2 79W CAE CAD SING Y N 3 79W CAE CAF DOUB Y N 4 79W CAD CAC DOUB Y N 5 79W CAF CAA SING Y N 6 79W CAA CAB DOUB Y N 7 79W CAB CAC SING Y N 8 79W CAC CAI SING N N 9 79W CAI CAJ SING N N 10 79W CAI SAM SING N N 11 79W CAJ CAK SING N N 12 79W CAK OAP DOUB N N 13 79W CAK CAL SING N N 14 79W CAL SAM SING N N 15 79W SAM OAO DOUB N N 16 79W SAM OAN DOUB N N 17 79W CAG HAG SING N N 18 79W CAD HAD SING N N 19 79W CAF HAF SING N N 20 79W CAA HAA SING N N 21 79W CAB HAB SING N N 22 79W CAI HAI SING N N 23 79W CAJ HAJ1 SING N N 24 79W CAJ HAJ2 SING N N 25 79W CAL HAL1 SING N N 26 79W CAL HAL2 SING N N 27 # 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 79W SMILES ACDLabs 12.01 "O=S2(=O)CC(=O)CC2c1cc(C=O)ccc1" 79W SMILES_CANONICAL CACTVS 3.370 "O=Cc1cccc(c1)[C@@H]2CC(=O)C[S]2(=O)=O" 79W SMILES CACTVS 3.370 "O=Cc1cccc(c1)[CH]2CC(=O)C[S]2(=O)=O" 79W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[C@@H]2CC(=O)CS2(=O)=O)C=O" 79W SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C2CC(=O)CS2(=O)=O)C=O" 79W InChI InChI 1.03 "InChI=1S/C11H10O4S/c12-6-8-2-1-3-9(4-8)11-5-10(13)7-16(11,14)15/h1-4,6,11H,5,7H2/t11-/m0/s1" 79W InChIKey InChI 1.03 YIJQNPNARRVHGF-NSHDSACASA-N # 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 79W "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2S)-1,1-dioxido-4-oxotetrahydrothiophen-2-yl]benzaldehyde" 79W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[(2S)-1,1,4-trioxothiolan-2-yl]benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 79W "Create component" 2011-03-24 EBI 79W "Modify aromatic_flag" 2011-06-04 RCSB 79W "Modify descriptor" 2011-06-04 RCSB #