data_5LA # _chem_comp.id 5LA _chem_comp.name "2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Cl 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 2015-10-19 _chem_comp.pdbx_modified_date 2016-10-21 _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 201.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LA _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 5E9X _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 5LA CL1 CL1 CL 0 0 N N N 30.115 79.162 58.940 -4.079 0.464 -0.001 CL1 5LA 1 5LA C02 C1 C 0 1 Y N N 31.150 79.317 60.258 -2.363 0.199 -0.001 C02 5LA 2 5LA C03 C2 C 0 1 Y N N 32.102 80.293 60.460 -1.461 1.162 0.000 C03 5LA 3 5LA C04 C3 C 0 1 Y N N 32.803 80.100 61.696 -0.080 0.699 -0.000 C04 5LA 4 5LA C05 C4 C 0 1 Y N N 33.839 80.632 62.540 1.250 1.201 0.001 C05 5LA 5 5LA C06 C5 C 0 1 Y N N 33.942 79.801 63.673 2.095 0.133 -0.001 C06 5LA 6 5LA C07 C6 C 0 1 N N N 34.868 79.913 64.832 3.556 0.199 0.000 C07 5LA 7 5LA O08 O1 O 0 1 N N N 35.079 78.768 65.543 4.283 -0.938 -0.002 O08 5LA 8 5LA O09 O2 O 0 1 N N N 35.691 80.808 65.074 4.116 1.279 0.003 O09 5LA 9 5LA N10 N1 N 0 1 Y N N 33.002 78.756 63.548 1.340 -1.024 -0.003 N10 5LA 10 5LA C11 C7 C 0 1 Y N N 32.308 78.916 62.370 0.009 -0.680 -0.003 C11 5LA 11 5LA S12 S1 S 0 1 Y N N 31.074 78.166 61.526 -1.605 -1.382 0.004 S12 5LA 12 5LA H1 H1 H 0 1 N N N 32.296 81.103 59.772 -1.725 2.209 0.002 H1 5LA 13 5LA H2 H2 H 0 1 N N N 34.432 81.512 62.341 1.538 2.242 0.003 H2 5LA 14 5LA H3 H3 H 0 1 N N N 35.838 78.878 66.104 5.239 -0.793 -0.001 H3 5LA 15 5LA H4 H4 H 0 1 N N N 32.863 78.018 64.209 1.690 -1.929 -0.004 H4 5LA 16 # 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 5LA CL1 C02 SING N N 1 5LA C02 C03 DOUB Y N 2 5LA C02 S12 SING Y N 3 5LA C03 C04 SING Y N 4 5LA S12 C11 SING Y N 5 5LA C04 C11 DOUB Y N 6 5LA C04 C05 SING Y N 7 5LA C11 N10 SING Y N 8 5LA C05 C06 DOUB Y N 9 5LA N10 C06 SING Y N 10 5LA C06 C07 SING N N 11 5LA C07 O09 DOUB N N 12 5LA C07 O08 SING N N 13 5LA C03 H1 SING N N 14 5LA C05 H2 SING N N 15 5LA O08 H3 SING N N 16 5LA N10 H4 SING N N 17 # 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 5LA InChI InChI 1.03 "InChI=1S/C7H4ClNO2S/c8-5-2-3-1-4(7(10)11)9-6(3)12-5/h1-2,9H,(H,10,11)" 5LA InChIKey InChI 1.03 SOGNHUJSAKAIRG-UHFFFAOYSA-N 5LA SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2sc(Cl)cc2c1" 5LA SMILES CACTVS 3.385 "OC(=O)c1[nH]c2sc(Cl)cc2c1" 5LA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c2cc(sc2[nH]c1C(=O)O)Cl" 5LA SMILES "OpenEye OEToolkits" 2.0.4 "c1c2cc(sc2[nH]c1C(=O)O)Cl" # 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 5LA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic 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 5LA "Create component" 2015-10-19 RCSB 5LA "Initial release" 2016-10-26 RCSB #