data_3SU # _chem_comp.id 3SU _chem_comp.name "(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 Br N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2015-08-28 _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 298.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SU _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 4WQ2 _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 3SU OAM O1 O 0 1 N N N 4.487 9.137 35.234 -6.070 0.562 0.519 OAM 3SU 1 3SU CAL C1 C 0 1 N N N 5.184 8.602 34.358 -4.921 0.997 -0.040 CAL 3SU 2 3SU OAN O2 O 0 1 N N N 4.660 8.246 33.286 -4.896 2.060 -0.630 OAN 3SU 3 3SU CAJ C2 C 0 1 N N N 6.666 8.343 34.633 -3.706 0.190 0.065 CAJ 3SU 4 3SU SAP S1 S 0 1 N N N 7.258 8.917 36.115 -3.742 -1.350 0.920 SAP 3SU 5 3SU CAI C3 C 0 1 N N N 7.565 7.791 33.505 -2.550 0.627 -0.497 CAI 3SU 6 3SU CAH C4 C 0 1 Y N N 8.852 7.414 33.648 -1.380 -0.254 -0.547 CAH 3SU 7 3SU CAE C5 C 0 1 Y N N 9.477 6.676 32.703 0.025 0.131 -0.314 CAE 3SU 8 3SU CAD C6 C 0 1 Y N N 9.106 6.227 31.497 0.659 1.331 -0.002 CAD 3SU 9 3SU CAC C7 C 0 1 Y N N 10.005 5.513 30.666 2.028 1.359 0.154 CAC 3SU 10 3SU CAB C8 C 0 1 Y N N 11.243 5.318 31.161 2.774 0.198 0.003 CAB 3SU 11 3SU BR BR1 BR 0 0 N N N 12.440 4.243 30.344 4.651 0.256 0.221 BR 3SU 12 3SU CAG C9 C 0 1 Y N N 11.573 5.773 32.434 2.158 -0.997 -0.306 CAG 3SU 13 3SU CAF C10 C 0 1 Y N N 10.727 6.493 33.154 0.778 -1.045 -0.468 CAF 3SU 14 3SU NAA N1 N 0 1 Y N N 10.850 7.048 34.373 -0.101 -2.064 -0.770 NAA 3SU 15 3SU CAK C11 C 0 1 Y N N 9.674 7.611 34.696 -1.376 -1.593 -0.811 CAK 3SU 16 3SU H1 H1 H 0 1 N N N 3.589 9.199 34.931 -6.819 1.163 0.398 H1 3SU 17 3SU H2 H2 H 0 1 N N N 7.128 7.699 32.522 -2.492 1.625 -0.908 H2 3SU 18 3SU H4 H4 H 0 1 N N N 8.100 6.413 31.150 0.081 2.235 0.116 H4 3SU 19 3SU H5 H5 H 0 1 N N N 9.715 5.146 29.692 2.522 2.288 0.396 H5 3SU 20 3SU H6 H6 H 0 1 N N N 12.543 5.533 32.844 2.748 -1.895 -0.421 H6 3SU 21 3SU H7 H7 H 0 1 N N N 11.674 7.042 34.940 0.154 -2.987 -0.929 H7 3SU 22 3SU H8 H8 H 0 1 N N N 9.435 8.122 35.617 -2.253 -2.188 -1.022 H8 3SU 23 3SU H9 H9 H 0 1 N N N 6.165 9.267 36.725 -2.451 -1.727 0.921 H9 3SU 24 # 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 3SU BR CAB SING N N 1 3SU CAC CAB DOUB Y N 2 3SU CAC CAD SING Y N 3 3SU CAB CAG SING Y N 4 3SU CAD CAE DOUB Y N 5 3SU CAG CAF DOUB Y N 6 3SU CAE CAF SING Y N 7 3SU CAE CAH SING Y N 8 3SU CAF NAA SING Y N 9 3SU OAN CAL DOUB N N 10 3SU CAI CAH SING N N 11 3SU CAI CAJ DOUB N Z 12 3SU CAH CAK DOUB Y N 13 3SU CAL CAJ SING N N 14 3SU CAL OAM SING N N 15 3SU NAA CAK SING Y N 16 3SU CAJ SAP SING N N 17 3SU OAM H1 SING N N 18 3SU CAI H2 SING N N 19 3SU CAD H4 SING N N 20 3SU CAC H5 SING N N 21 3SU CAG H6 SING N N 22 3SU NAA H7 SING N N 23 3SU CAK H8 SING N N 24 3SU SAP H9 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 3SU SMILES ACDLabs 12.01 "O=C(O)C(\S)=C\c2c1ccc(Br)cc1nc2" 3SU InChI InChI 1.03 "InChI=1S/C11H8BrNO2S/c12-7-1-2-8-6(3-10(16)11(14)15)5-13-9(8)4-7/h1-5,13,16H,(H,14,15)/b10-3-" 3SU InChIKey InChI 1.03 BTHAZQKLFQMXOX-KMKOMSMNSA-N 3SU SMILES_CANONICAL CACTVS 3.385 "OC(=O)/C(S)=C/c1c[nH]c2cc(Br)ccc12" 3SU SMILES CACTVS 3.385 "OC(=O)C(S)=Cc1c[nH]c2cc(Br)ccc12" 3SU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Br)[nH]cc2/C=C(/C(=O)O)\S" 3SU SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Br)[nH]cc2C=C(C(=O)O)S" # 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 3SU "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid" 3SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(Z)-3-(6-bromanyl-1H-indol-3-yl)-2-sulfanyl-prop-2-enoic 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 3SU "Create component" 2014-10-21 EBI 3SU "Initial release" 2015-09-02 RCSB #