data_5M2 # _chem_comp.id 5M2 _chem_comp.name "(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-21 _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 245.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5M2 _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 5ECV _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 5M2 C10 C1 C 0 1 Y N N 31.898 74.970 61.556 -3.011 0.324 -0.031 C10 5M2 1 5M2 C13 C2 C 0 1 N N N 35.124 78.148 62.842 1.898 -0.320 -0.003 C13 5M2 2 5M2 C01 C3 C 0 1 N N N 32.109 76.924 60.303 -1.533 2.359 -0.085 C01 5M2 3 5M2 C02 C4 C 0 1 Y N N 32.583 76.014 61.309 -1.729 0.866 -0.021 C02 5M2 4 5M2 C03 C5 C 0 1 Y N N 33.824 76.235 62.071 -0.628 0.015 0.048 C03 5M2 5 5M2 C04 C6 C 0 1 Y N N 34.224 75.329 63.014 -0.817 -1.373 0.107 C04 5M2 6 5M2 C05 C7 C 0 1 Y N N 33.530 74.245 63.301 -2.071 -1.906 0.098 C05 5M2 7 5M2 C06 C8 C 0 1 Y N N 32.357 74.034 62.590 -3.187 -1.073 0.030 C06 5M2 8 5M2 N07 N1 N 0 1 Y N N 31.504 73.059 62.662 -4.540 -1.311 0.004 N07 5M2 9 5M2 C08 C9 C 0 1 Y N N 30.412 73.315 61.682 -5.222 -0.127 -0.070 C08 5M2 10 5M2 C09 C10 C 0 1 Y N N 30.639 74.426 61.037 -4.358 0.899 -0.099 C09 5M2 11 5M2 C11 C11 C 0 1 N N N 34.706 77.405 61.844 0.738 0.575 0.058 C11 5M2 12 5M2 O12 O1 O 0 1 N N N 35.108 77.635 60.577 0.901 1.780 0.118 O12 5M2 13 5M2 C14 C12 C 0 1 N N N 36.345 79.166 62.716 3.150 0.194 0.006 C14 5M2 14 5M2 O15 O2 O 0 1 N N N 36.601 79.697 61.456 3.332 1.533 0.073 O15 5M2 15 5M2 C16 C13 C 0 1 N N N 37.588 79.085 63.682 4.322 -0.710 -0.056 C16 5M2 16 5M2 O17 O3 O 0 1 N N N 38.718 79.290 63.137 4.159 -1.912 -0.116 O17 5M2 17 5M2 O18 O4 O 0 1 N N N 37.343 78.774 64.893 5.568 -0.199 -0.046 O18 5M2 18 5M2 H1 H1 H 0 1 N N N 34.618 78.066 63.792 1.753 -1.389 -0.057 H1 5M2 19 5M2 H2 H2 H 0 1 N N N 31.454 77.676 60.767 -1.395 2.750 0.923 H2 5M2 20 5M2 H3 H3 H 0 1 N N N 32.966 77.426 59.830 -0.653 2.585 -0.686 H3 5M2 21 5M2 H4 H4 H 0 1 N N N 31.544 76.366 59.541 -2.411 2.821 -0.537 H4 5M2 22 5M2 H5 H5 H 0 1 N N N 35.147 75.509 63.546 0.041 -2.028 0.159 H5 5M2 23 5M2 H6 H6 H 0 1 N N N 33.861 73.550 64.058 -2.202 -2.977 0.143 H6 5M2 24 5M2 H7 H7 H 0 1 N N N 31.569 72.269 63.272 -4.950 -2.190 0.033 H7 5M2 25 5M2 H8 H8 H 0 1 N N N 29.557 72.674 61.528 -6.298 -0.033 -0.104 H8 5M2 26 5M2 H9 H9 H 0 1 N N N 30.018 74.862 60.268 -4.608 1.948 -0.156 H9 5M2 27 5M2 H12 H12 H 0 1 N N N 36.177 79.163 60.795 4.260 1.804 0.075 H12 5M2 28 5M2 H13 H13 H 0 1 N N N 38.159 78.709 65.375 6.301 -0.828 -0.089 H13 5M2 29 # 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 5M2 C01 C02 SING N N 1 5M2 O12 C11 DOUB N N 2 5M2 C09 C10 SING Y N 3 5M2 C09 C08 DOUB Y N 4 5M2 C02 C10 DOUB Y N 5 5M2 C02 C03 SING Y N 6 5M2 O15 C14 SING N N 7 5M2 C10 C06 SING Y N 8 5M2 C08 N07 SING Y N 9 5M2 C11 C03 SING N N 10 5M2 C11 C13 SING N N 11 5M2 C03 C04 DOUB Y N 12 5M2 C06 N07 SING Y N 13 5M2 C06 C05 DOUB Y N 14 5M2 C14 C13 DOUB N Z 15 5M2 C14 C16 SING N N 16 5M2 C04 C05 SING Y N 17 5M2 O17 C16 DOUB N N 18 5M2 C16 O18 SING N N 19 5M2 C13 H1 SING N N 20 5M2 C01 H2 SING N N 21 5M2 C01 H3 SING N N 22 5M2 C01 H4 SING N N 23 5M2 C04 H5 SING N N 24 5M2 C05 H6 SING N N 25 5M2 N07 H7 SING N N 26 5M2 C08 H8 SING N N 27 5M2 C09 H9 SING N N 28 5M2 O15 H12 SING N N 29 5M2 O18 H13 SING N N 30 # 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 5M2 InChI InChI 1.03 "InChI=1S/C13H11NO4/c1-7-8-4-5-14-10(8)3-2-9(7)11(15)6-12(16)13(17)18/h2-6,14,16H,1H3,(H,17,18)/b12-6-" 5M2 InChIKey InChI 1.03 QJSXAVSRYGOMTR-SDQBBNPISA-N 5M2 SMILES_CANONICAL CACTVS 3.385 "Cc1c(ccc2[nH]ccc12)C(=O)\C=C(/O)C(O)=O" 5M2 SMILES CACTVS 3.385 "Cc1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O" 5M2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2cc[nH]c2ccc1C(=O)/C=C(/C(=O)O)\O" 5M2 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2cc[nH]c2ccc1C(=O)C=C(C(=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 5M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-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 5M2 "Create component" 2015-10-21 RCSB 5M2 "Initial release" 2016-10-26 RCSB #