data_E1C # _chem_comp.id E1C _chem_comp.name "2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-01 _chem_comp.pdbx_modified_date 2020-02-14 _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 260.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E1C _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 6KZL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E1C C4 C1 C 0 1 Y N N -6.282 -1.904 -19.236 -1.775 0.480 0.191 C4 E1C 1 E1C C5 C2 C 0 1 N N N -4.561 -0.350 -18.378 -1.773 2.967 0.040 C5 E1C 2 E1C C6 C3 C 0 1 N N N -5.672 -1.183 -15.636 1.237 2.510 -0.386 C6 E1C 3 E1C N1 N1 N 0 1 Y N N -5.664 -1.319 -18.181 -1.131 1.650 0.023 N1 E1C 4 E1C C2 C4 C 0 1 Y N N -7.261 -2.645 -17.250 0.447 0.115 -0.121 C2 E1C 5 E1C O4 O1 O 0 1 N N N -9.465 -3.716 -19.189 -1.044 -2.571 1.450 O4 E1C 6 E1C C10 C5 C 0 1 N N N -8.255 -3.639 -19.488 -1.101 -1.980 0.240 C10 E1C 7 E1C O3 O2 O 0 1 N N N -7.801 -4.242 -20.564 -1.363 -2.640 -0.747 O3 E1C 8 E1C C3 C6 C 0 1 Y N N -7.318 -2.812 -18.704 -0.847 -0.537 0.113 C3 E1C 9 E1C S1 S1 S 0 1 N N N -8.165 -3.519 -16.155 2.010 -0.677 -0.308 S1 E1C 10 E1C O2 O3 O 0 1 N N N -7.838 -4.860 -16.485 2.831 0.224 -1.038 O2 E1C 11 E1C N2 N2 N 0 1 N N N -9.753 -3.269 -16.217 2.679 -0.802 1.201 N2 E1C 12 E1C O1 O4 O 0 1 N N N -7.683 -3.182 -14.849 1.738 -2.004 -0.738 O1 E1C 13 E1C C8 C7 C 0 1 N N N -5.944 -1.688 -20.700 -3.253 0.310 0.430 C8 E1C 14 E1C C9 C8 C 0 1 N N N -6.252 -0.280 -21.106 -3.973 0.162 -0.912 C9 E1C 15 E1C C1 C9 C 0 1 Y N N -6.174 -1.682 -16.973 0.203 1.436 -0.165 C1 E1C 16 E1C C7 C10 C 0 1 N N N -4.621 -2.149 -15.156 1.803 2.959 0.962 C7 E1C 17 E1C H1 H1 H 0 1 N N N -4.203 0.002 -17.400 -1.779 3.355 1.059 H1 E1C 18 E1C H2 H2 H 0 1 N N N -3.736 -0.839 -18.916 -1.220 3.649 -0.605 H2 E1C 19 E1C H3 H3 H 0 1 N N N -4.926 0.506 -18.965 -2.798 2.877 -0.320 H3 E1C 20 E1C H4 H4 H 0 1 N N N -5.236 -0.180 -15.750 2.044 2.115 -1.005 H4 E1C 21 E1C H5 H5 H 0 1 N N N -6.502 -1.142 -14.915 0.777 3.360 -0.889 H5 E1C 22 E1C H6 H6 H 0 1 N N N -9.919 -4.243 -19.836 -1.219 -3.522 1.483 H6 E1C 23 E1C H7 H7 H 0 1 N N N -10.207 -3.833 -15.528 3.276 -1.538 1.407 H7 E1C 24 E1C H8 H8 H 0 1 N N N -9.946 -2.304 -16.037 2.475 -0.139 1.879 H8 E1C 25 E1C H9 H9 H 0 1 N N N -6.538 -2.380 -21.315 -3.424 -0.581 1.034 H9 E1C 26 E1C H10 H10 H 0 1 N N N -4.873 -1.884 -20.857 -3.639 1.184 0.955 H10 E1C 27 E1C H11 H11 H 0 1 N N N -6.002 -0.141 -22.168 -3.587 -0.712 -1.437 H11 E1C 28 E1C H12 H12 H 0 1 N N N -7.323 -0.080 -20.953 -5.042 0.040 -0.739 H12 E1C 29 E1C H13 H13 H 0 1 N N N -5.658 0.416 -20.495 -3.802 1.054 -1.516 H13 E1C 30 E1C H14 H14 H 0 1 N N N -4.233 -1.815 -14.182 0.997 3.353 1.581 H14 E1C 31 E1C H15 H15 H 0 1 N N N -5.064 -3.150 -15.050 2.263 2.108 1.465 H15 E1C 32 E1C H16 H16 H 0 1 N N N -3.798 -2.187 -15.885 2.551 3.735 0.802 H16 E1C 33 # # 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 E1C C9 C8 SING N N 1 E1C C8 C4 SING N N 2 E1C O3 C10 DOUB N N 3 E1C C10 O4 SING N N 4 E1C C10 C3 SING N N 5 E1C C4 C3 DOUB Y N 6 E1C C4 N1 SING Y N 7 E1C C3 C2 SING Y N 8 E1C C5 N1 SING N N 9 E1C N1 C1 SING Y N 10 E1C C2 C1 DOUB Y N 11 E1C C2 S1 SING N N 12 E1C C1 C6 SING N N 13 E1C O2 S1 DOUB N N 14 E1C N2 S1 SING N N 15 E1C S1 O1 DOUB N N 16 E1C C6 C7 SING N N 17 E1C C5 H1 SING N N 18 E1C C5 H2 SING N N 19 E1C C5 H3 SING N N 20 E1C C6 H4 SING N N 21 E1C C6 H5 SING N N 22 E1C O4 H6 SING N N 23 E1C N2 H7 SING N N 24 E1C N2 H8 SING N N 25 E1C C8 H9 SING N N 26 E1C C8 H10 SING N N 27 E1C C9 H11 SING N N 28 E1C C9 H12 SING N N 29 E1C C9 H13 SING N N 30 E1C C7 H14 SING N N 31 E1C C7 H15 SING N N 32 E1C C7 H16 SING N N 33 # # 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 E1C InChI InChI 1.03 "InChI=1S/C10H16N2O4S/c1-4-6-8(10(13)14)9(17(11,15)16)7(5-2)12(6)3/h4-5H2,1-3H3,(H,13,14)(H2,11,15,16)" E1C InChIKey InChI 1.03 XSESKJZGUOEQOI-UHFFFAOYSA-N E1C SMILES_CANONICAL CACTVS 3.385 "CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O" E1C SMILES CACTVS 3.385 "CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O" E1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(c(n1C)CC)S(=O)(=O)N)C(=O)O" E1C SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c(c(n1C)CC)S(=O)(=O)N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id E1C _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 "2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-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 E1C "Create component" 2019-10-01 PDBJ E1C "Initial release" 2020-02-19 RCSB ##