data_3M8 # _chem_comp.id 3M8 _chem_comp.name "2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 F N O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-22 _chem_comp.pdbx_modified_date 2014-12-05 _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 277.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3M8 _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 4WH9 _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 3M8 OAQ O1 O 0 1 N N N 19.730 -5.811 -1.153 -5.251 -0.792 0.005 OAQ 3M8 1 3M8 SAN S1 S 0 1 N N N 18.416 -5.649 -1.785 -4.044 0.136 -0.001 SAN 3M8 2 3M8 OAO O2 O 0 1 N N N 17.471 -6.596 -1.165 -4.137 0.822 -1.242 OAO 3M8 3 3M8 OAP O3 O 0 1 N N N 17.882 -4.245 -1.671 -4.135 0.836 1.232 OAP 3M8 4 3M8 CAM C1 C 0 1 N N N 18.486 -6.028 -3.502 -2.615 -0.981 0.003 CAM 3M8 5 3M8 CAL C2 C 0 1 N N N 19.193 -7.392 -3.579 -1.325 -0.158 -0.002 CAL 3M8 6 3M8 SAK S2 S 0 1 N N N 18.916 -8.174 -5.194 0.105 -1.275 0.002 SAK 3M8 7 3M8 CAB C3 C 0 1 Y N N 17.261 -8.656 -4.892 1.474 -0.166 -0.005 CAB 3M8 8 3M8 CAC C4 C 0 1 Y N N 16.899 -9.794 -4.129 1.260 1.204 -0.012 CAC 3M8 9 3M8 CAD C5 C 0 1 Y N N 15.576 -10.176 -4.059 2.339 2.076 -0.017 CAD 3M8 10 3M8 OAI O4 O 0 1 N N N 15.265 -11.324 -3.420 2.123 3.416 -0.024 OAI 3M8 11 3M8 CAE C6 C 0 1 Y N N 14.467 -9.580 -4.670 3.639 1.584 -0.015 CAE 3M8 12 3M8 CAF C7 C 0 1 Y N N 14.863 -8.401 -5.378 3.869 0.224 -0.008 CAF 3M8 13 3M8 FAH F1 F 0 1 N N N 13.955 -7.700 -6.071 5.135 -0.248 -0.006 FAH 3M8 14 3M8 CAA C8 C 0 1 Y N N 16.197 -7.984 -5.509 2.788 -0.666 0.003 CAA 3M8 15 3M8 CAG C9 C 0 1 N N N 16.495 -6.750 -6.296 3.020 -2.079 0.010 CAG 3M8 16 3M8 NAJ N1 N 0 1 N N N 16.695 -5.920 -6.836 3.204 -3.201 0.016 NAJ 3M8 17 3M8 H1 H1 H 0 1 N N N 19.061 -5.263 -4.044 -2.644 -1.605 0.897 H1 3M8 18 3M8 H2 H2 H 0 1 N N N 17.473 -6.093 -3.925 -2.646 -1.614 -0.883 H2 3M8 19 3M8 H3 H3 H 0 1 N N N 18.798 -8.048 -2.789 -1.296 0.466 -0.896 H3 3M8 20 3M8 H4 H4 H 0 1 N N N 20.273 -7.247 -3.429 -1.294 0.475 0.884 H4 3M8 21 3M8 H5 H5 H 0 1 N N N 17.656 -10.359 -3.605 0.252 1.593 -0.014 H5 3M8 22 3M8 H6 H6 H 0 1 N N N 16.048 -11.688 -3.023 2.061 3.809 0.857 H6 3M8 23 3M8 H7 H7 H 0 1 N N N 13.456 -9.956 -4.615 4.473 2.270 -0.019 H7 3M8 24 3M8 H8 H8 H 0 1 N N N 19.681 -6.487 -0.487 -6.101 -0.332 0.003 H8 3M8 25 # 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 3M8 NAJ CAG TRIP N N 1 3M8 CAG CAA SING N N 2 3M8 FAH CAF SING N N 3 3M8 CAA CAF DOUB Y N 4 3M8 CAA CAB SING Y N 5 3M8 CAF CAE SING Y N 6 3M8 SAK CAB SING N N 7 3M8 SAK CAL SING N N 8 3M8 CAB CAC DOUB Y N 9 3M8 CAE CAD DOUB Y N 10 3M8 CAC CAD SING Y N 11 3M8 CAD OAI SING N N 12 3M8 CAL CAM SING N N 13 3M8 CAM SAN SING N N 14 3M8 SAN OAP DOUB N N 15 3M8 SAN OAO DOUB N N 16 3M8 SAN OAQ SING N N 17 3M8 CAM H1 SING N N 18 3M8 CAM H2 SING N N 19 3M8 CAL H3 SING N N 20 3M8 CAL H4 SING N N 21 3M8 CAC H5 SING N N 22 3M8 OAI H6 SING N N 23 3M8 CAE H7 SING N N 24 3M8 OAQ H8 SING N N 25 # 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 3M8 SMILES ACDLabs 12.01 "O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N" 3M8 InChI InChI 1.03 "InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15)" 3M8 InChIKey InChI 1.03 ZFJOGPQOJAOGAK-UHFFFAOYSA-N 3M8 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1" 3M8 SMILES CACTVS 3.385 "Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1" 3M8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O" 3M8 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O" # 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 3M8 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid" 3M8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-cyano-3-fluoranyl-5-oxidanyl-phenyl)sulfanylethanesulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3M8 "Create component" 2014-09-22 RCSB 3M8 "Initial release" 2014-12-10 RCSB #