data_JA5 # _chem_comp.id JA5 _chem_comp.name "methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _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 211.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JA5 _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 6QOX _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 JA5 C10 C1 C 0 1 Y N N 13.264 86.974 27.040 0.757 1.279 0.139 C10 JA5 1 JA5 C13 C2 C 0 1 N N N 11.814 87.431 31.529 5.264 -0.568 -0.217 C13 JA5 2 JA5 O01 O1 O 0 1 N N N 12.100 89.642 21.780 -4.855 0.475 -0.960 O01 JA5 3 JA5 C02 C3 C 0 1 N N N 13.123 88.788 22.109 -4.312 0.341 0.355 C02 JA5 4 JA5 C03 C4 C 0 1 Y N N 13.045 88.613 23.633 -2.818 0.160 0.266 C03 JA5 5 JA5 C04 C5 C 0 1 Y N N 13.379 87.413 24.324 -1.947 1.149 0.276 C04 JA5 6 JA5 C05 C6 C 0 1 Y N N 13.158 87.633 25.840 -0.555 0.733 0.178 C05 JA5 7 JA5 C06 C7 C 0 1 Y N N 12.692 88.951 26.104 -0.425 -0.640 0.093 C06 JA5 8 JA5 S07 S1 S 0 1 Y N N 12.556 89.760 24.696 -2.015 -1.393 0.135 S07 JA5 9 JA5 N08 N1 N 0 1 Y N N 12.527 89.056 27.479 0.914 -0.939 0.005 N08 JA5 10 JA5 C09 C8 C 0 1 Y N N 12.866 87.889 28.047 1.632 0.240 0.034 C09 JA5 11 JA5 C11 C9 C 0 1 N N N 12.850 87.483 29.518 3.089 0.355 -0.043 C11 JA5 12 JA5 O12 O2 O 0 1 N N N 12.288 88.289 30.492 3.849 -0.755 -0.146 O12 JA5 13 JA5 O14 O3 O 0 1 N N N 13.311 86.410 29.823 3.615 1.452 -0.014 O14 JA5 14 JA5 H1 H1 H 0 1 N N N 13.588 85.955 27.188 1.013 2.327 0.181 H1 JA5 15 JA5 H2 H2 H 0 1 N N N 11.358 88.036 32.326 5.507 0.036 -1.091 H2 JA5 16 JA5 H3 H3 H 0 1 N N N 11.063 86.740 31.118 5.608 -0.060 0.683 H3 JA5 17 JA5 H4 H4 H 0 1 N N N 12.656 86.855 31.942 5.754 -1.538 -0.297 H4 JA5 18 JA5 H5 H5 H 0 1 N N N 12.099 89.789 20.841 -5.814 0.595 -0.979 H5 JA5 19 JA5 H6 H6 H 0 1 N N N 12.991 87.819 21.605 -4.535 1.237 0.934 H6 JA5 20 JA5 H7 H7 H 0 1 N N N 14.092 89.222 21.822 -4.754 -0.527 0.844 H7 JA5 21 JA5 H8 H8 H 0 1 N N N 13.729 86.500 23.865 -2.242 2.185 0.351 H8 JA5 22 JA5 H9 H9 H 0 1 N N N 12.208 89.869 27.966 1.291 -1.830 -0.066 H9 JA5 23 # # 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 JA5 O01 C02 SING N N 1 JA5 C02 C03 SING N N 2 JA5 C03 C04 DOUB Y N 3 JA5 C03 S07 SING Y N 4 JA5 C04 C05 SING Y N 5 JA5 S07 C06 SING Y N 6 JA5 C05 C06 DOUB Y N 7 JA5 C05 C10 SING Y N 8 JA5 C06 N08 SING Y N 9 JA5 C10 C09 DOUB Y N 10 JA5 N08 C09 SING Y N 11 JA5 C09 C11 SING N N 12 JA5 C11 O14 DOUB N N 13 JA5 C11 O12 SING N N 14 JA5 O12 C13 SING N N 15 JA5 C10 H1 SING N N 16 JA5 C13 H2 SING N N 17 JA5 C13 H3 SING N N 18 JA5 C13 H4 SING N N 19 JA5 O01 H5 SING N N 20 JA5 C02 H6 SING N N 21 JA5 C02 H7 SING N N 22 JA5 C04 H8 SING N N 23 JA5 N08 H9 SING N N 24 # # 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 JA5 InChI InChI 1.03 "InChI=1S/C9H9NO3S/c1-13-9(12)7-3-5-2-6(4-11)14-8(5)10-7/h2-3,10-11H,4H2,1H3" JA5 InChIKey InChI 1.03 FJDCCIDVLHNLOW-UHFFFAOYSA-N JA5 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1[nH]c2sc(CO)cc2c1" JA5 SMILES CACTVS 3.385 "COC(=O)c1[nH]c2sc(CO)cc2c1" JA5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc2cc(sc2[nH]1)CO" JA5 SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc2cc(sc2[nH]1)CO" # _pdbx_chem_comp_identifier.comp_id JA5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JA5 "Create component" 2019-02-13 RCSB JA5 "Initial release" 2020-02-26 RCSB ##