data_F4W # _chem_comp.id F4W _chem_comp.name "3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _chem_comp.pdbx_modified_date 2018-09-21 _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 264.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F4W _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 6GNJ _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 F4W OAH O1 O 0 1 N N N 110.157 8.480 7.645 5.483 -0.657 0.041 OAH F4W 1 F4W CAQ C1 C 0 1 N N N 109.878 9.248 6.651 4.956 0.431 0.034 CAQ F4W 2 F4W OAR O2 O 0 1 N N N 108.710 9.439 6.174 5.710 1.541 0.036 OAR F4W 3 F4W CAP C2 C 0 1 N N N 111.047 10.070 6.020 3.454 0.541 0.016 CAP F4W 4 F4W CAO C3 C 0 1 N N N 111.778 9.550 4.750 2.840 -0.861 0.011 CAO F4W 5 F4W CAN C4 C 0 1 N N N 112.670 8.526 5.074 1.337 -0.751 -0.007 CAN F4W 6 F4W NAM N1 N 0 1 N N N 112.202 7.301 5.501 0.791 0.429 -0.014 NAM F4W 7 F4W CAL C5 C 0 1 Y N N 113.053 6.288 5.817 -0.552 0.586 -0.030 CAL F4W 8 F4W SAK S1 S 0 1 Y N N 112.733 4.914 6.300 -1.537 2.039 -0.042 SAK F4W 9 F4W CAJ C6 C 0 1 Y N N 114.091 4.311 6.443 -3.036 1.113 -0.058 CAJ F4W 10 F4W CAI C7 C 0 1 N N N 114.744 3.132 6.832 -4.539 1.378 -0.074 CAI F4W 11 F4W CAB C8 C 0 1 N N N 116.103 3.546 7.247 -5.180 0.048 0.368 CAB F4W 12 F4W CAC C9 C 0 1 N N N 116.287 4.618 6.239 -4.110 -0.971 -0.070 CAC F4W 13 F4W CAD C10 C 0 1 Y N N 115.025 5.237 6.088 -2.795 -0.192 -0.056 CAD F4W 14 F4W CAE C11 C 0 1 Y N N 114.431 6.429 5.715 -1.371 -0.531 -0.039 CAE F4W 15 F4W CAF C12 C 0 1 N N N 114.950 7.658 5.287 -0.753 -1.820 -0.031 CAF F4W 16 F4W OAA O3 O 0 1 N N N 116.158 7.896 5.158 -1.428 -2.835 -0.039 OAA F4W 17 F4W NAG N2 N 0 1 N N N 114.074 8.723 4.954 0.594 -1.887 -0.020 NAG F4W 18 F4W H1 H1 H 0 1 N N N 108.079 8.927 6.666 6.670 1.421 0.043 H1 F4W 19 F4W H2 H2 H 0 1 N N N 110.637 11.058 5.766 3.118 1.081 0.902 H2 F4W 20 F4W H3 H3 H 0 1 N N N 111.813 10.181 6.802 3.139 1.079 -0.878 H3 F4W 21 F4W H4 H4 H 0 1 N N N 111.033 9.167 4.037 3.175 -1.401 -0.875 H4 F4W 22 F4W H5 H5 H 0 1 N N N 112.334 10.380 4.289 3.154 -1.399 0.905 H5 F4W 23 F4W H7 H7 H 0 1 N N N 114.214 2.659 7.672 -4.791 2.173 0.628 H7 F4W 24 F4W H8 H8 H 0 1 N N N 114.798 2.427 5.989 -4.867 1.642 -1.080 H8 F4W 25 F4W H9 H9 H 0 1 N N N 116.129 3.930 8.278 -5.324 0.024 1.448 H9 F4W 26 F4W H10 H10 H 0 1 N N N 116.840 2.737 7.139 -6.121 -0.125 -0.154 H10 F4W 27 F4W H11 H11 H 0 1 N N N 117.031 5.348 6.590 -4.066 -1.801 0.635 H11 F4W 28 F4W H12 H12 H 0 1 N N N 116.618 4.189 5.282 -4.323 -1.337 -1.074 H12 F4W 29 F4W H6 H6 H 0 1 N N N 114.438 9.600 4.639 1.033 -2.752 -0.018 H6 F4W 30 # 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 F4W OAH CAQ DOUB N N 1 F4W CAQ OAR SING N N 2 F4W CAQ CAP SING N N 3 F4W CAP CAO SING N N 4 F4W CAO CAN SING N N 5 F4W CAN NAM DOUB N N 6 F4W CAN NAG SING N N 7 F4W NAM CAL SING N N 8 F4W CAL SAK SING Y N 9 F4W CAL CAE DOUB Y N 10 F4W SAK CAJ SING Y N 11 F4W CAJ CAI SING N N 12 F4W CAJ CAD DOUB Y N 13 F4W CAI CAB SING N N 14 F4W CAB CAC SING N N 15 F4W CAC CAD SING N N 16 F4W CAD CAE SING Y N 17 F4W CAE CAF SING N N 18 F4W CAF OAA DOUB N N 19 F4W CAF NAG SING N N 20 F4W OAR H1 SING N N 21 F4W CAP H2 SING N N 22 F4W CAP H3 SING N N 23 F4W CAO H4 SING N N 24 F4W CAO H5 SING N N 25 F4W CAI H7 SING N N 26 F4W CAI H8 SING N N 27 F4W CAB H9 SING N N 28 F4W CAB H10 SING N N 29 F4W CAC H11 SING N N 30 F4W CAC H12 SING N N 31 F4W NAG H6 SING N N 32 # 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 F4W InChI InChI 1.03 "InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)" F4W InChIKey InChI 1.03 XKPJAYXICQQVTD-UHFFFAOYSA-N F4W SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC1=Nc2sc3CCCc3c2C(=O)N1" F4W SMILES CACTVS 3.385 "OC(=O)CCC1=Nc2sc3CCCc3c2C(=O)N1" F4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1Cc2c(sc3c2C(=O)NC(=N3)CCC(=O)O)C1" F4W SMILES "OpenEye OEToolkits" 2.0.6 "C1Cc2c(sc3c2C(=O)NC(=N3)CCC(=O)O)C1" # 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 F4W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic 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 F4W "Create component" 2018-05-31 RCSB F4W "Initial release" 2018-09-26 RCSB #