data_H4V # _chem_comp.id H4V _chem_comp.name "methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 I N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _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 492.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4V _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 6DEO _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 H4V I01 I1 I 0 1 N N N 59.486 55.129 77.133 3.703 -1.762 -0.185 I01 H4V 1 H4V C02 C1 C 0 1 Y N N 58.649 56.731 78.233 3.008 0.211 -0.069 C02 H4V 2 H4V N03 N1 N 0 1 Y N N 57.313 56.796 78.228 1.765 0.461 0.315 N03 H4V 3 H4V C04 C2 C 0 1 Y N N 56.667 57.729 78.844 1.315 1.704 0.392 C04 H4V 4 H4V N05 N2 N 0 1 N N N 55.283 57.668 78.737 0.005 1.927 0.798 N05 H4V 5 H4V C06 C3 C 0 1 N N N 54.363 58.558 79.353 -0.822 0.883 1.007 C06 H4V 6 H4V N07 N3 N 0 1 N N N 53.091 58.150 78.987 -2.119 1.100 1.302 N07 H4V 7 H4V S08 S1 S 0 1 N N N 51.860 58.983 79.552 -3.106 -0.175 1.681 S08 H4V 8 H4V C09 C4 C 0 1 Y N N 51.936 60.735 79.168 -3.230 -1.184 0.243 C09 H4V 9 H4V C10 C5 C 0 1 Y N N 52.532 61.272 77.991 -3.790 -0.669 -0.928 C10 H4V 10 H4V C11 C6 C 0 1 N N N 53.199 60.412 76.955 -4.280 0.724 -0.965 C11 H4V 11 H4V O12 O1 O 0 1 N N N 54.604 60.482 76.820 -4.932 1.181 -2.052 O12 H4V 12 H4V C13 C7 C 0 1 N N N 55.092 59.676 75.746 -5.285 2.589 -2.066 C13 H4V 13 H4V O14 O2 O 0 1 N N N 52.559 59.674 76.212 -4.096 1.459 -0.015 O14 H4V 14 H4V C15 C8 C 0 1 Y N N 52.591 62.633 77.776 -3.885 -1.476 -2.063 C15 H4V 15 H4V C16 C9 C 0 1 Y N N 51.984 63.499 78.718 -3.424 -2.776 -2.022 C16 H4V 16 H4V C17 C10 C 0 1 Y N N 51.373 62.985 79.860 -2.871 -3.280 -0.859 C17 H4V 17 H4V C18 C11 C 0 1 Y N N 51.346 61.606 80.105 -2.769 -2.484 0.269 C18 H4V 18 H4V O19 O3 O 0 1 N N N 50.718 58.412 78.985 -2.411 -0.945 2.653 O19 H4V 19 H4V O20 O4 O 0 1 N N N 51.736 58.832 80.932 -4.399 0.371 1.901 O20 H4V 20 H4V O21 O5 O 0 1 N N N 54.587 59.520 80.112 -0.398 -0.254 0.930 O21 H4V 21 H4V N22 N4 N 0 1 Y N N 57.275 58.689 79.509 2.082 2.741 0.091 N22 H4V 22 H4V C23 C12 C 0 1 Y N N 58.640 58.689 79.573 3.338 2.562 -0.300 C23 H4V 23 H4V O24 O6 O 0 1 N N N 59.237 59.723 80.320 4.120 3.626 -0.607 O24 H4V 24 H4V C25 C13 C 0 1 N N N 60.628 59.865 80.105 3.528 4.922 -0.487 C25 H4V 25 H4V C26 C14 C 0 1 Y N N 59.407 57.714 78.939 3.843 1.267 -0.386 C26 H4V 26 H4V H1 H1 H 0 1 N N N 54.901 56.933 78.177 -0.314 2.833 0.931 H1 H4V 27 H4V H2 H2 H 0 1 N N N 52.952 57.360 78.389 -2.474 2.002 1.293 H2 H4V 28 H4V H3 H3 H 0 1 N N N 56.187 59.767 75.686 -5.864 2.827 -1.174 H3 H4V 29 H4V H4 H4 H 0 1 N N N 54.821 58.625 75.924 -4.377 3.191 -2.082 H4 H4V 30 H4V H5 H5 H 0 1 N N N 54.644 60.015 74.800 -5.880 2.805 -2.954 H5 H4V 31 H4V H6 H6 H 0 1 N N N 53.091 63.031 76.905 -4.317 -1.083 -2.972 H6 H4V 32 H4V H7 H7 H 0 1 N N N 51.995 64.566 78.550 -3.497 -3.401 -2.899 H7 H4V 33 H4V H8 H8 H 0 1 N N N 50.913 63.660 80.567 -2.513 -4.299 -0.832 H8 H4V 34 H4V H9 H9 H 0 1 N N N 50.880 61.217 80.998 -2.331 -2.882 1.172 H9 H4V 35 H4V H10 H10 H 0 1 N N N 61.013 60.690 80.723 2.667 4.990 -1.151 H10 H4V 36 H4V H11 H11 H 0 1 N N N 61.139 58.931 80.381 3.207 5.081 0.542 H11 H4V 37 H4V H12 H12 H 0 1 N N N 60.814 60.085 79.043 4.260 5.682 -0.762 H12 H4V 38 H4V H13 H13 H 0 1 N N N 60.486 57.703 78.978 4.862 1.090 -0.697 H13 H4V 39 # 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 H4V C13 O12 SING N N 1 H4V O14 C11 DOUB N N 2 H4V O12 C11 SING N N 3 H4V C11 C10 SING N N 4 H4V I01 C02 SING N N 5 H4V C15 C10 DOUB Y N 6 H4V C15 C16 SING Y N 7 H4V C10 C09 SING Y N 8 H4V N03 C02 DOUB Y N 9 H4V N03 C04 SING Y N 10 H4V C02 C26 SING Y N 11 H4V C16 C17 DOUB Y N 12 H4V N05 C04 SING N N 13 H4V N05 C06 SING N N 14 H4V C04 N22 DOUB Y N 15 H4V C26 C23 DOUB Y N 16 H4V O19 S08 DOUB N N 17 H4V N07 C06 SING N N 18 H4V N07 S08 SING N N 19 H4V C09 S08 SING N N 20 H4V C09 C18 DOUB Y N 21 H4V C06 O21 DOUB N N 22 H4V N22 C23 SING Y N 23 H4V S08 O20 DOUB N N 24 H4V C23 O24 SING N N 25 H4V C17 C18 SING Y N 26 H4V C25 O24 SING N N 27 H4V N05 H1 SING N N 28 H4V N07 H2 SING N N 29 H4V C13 H3 SING N N 30 H4V C13 H4 SING N N 31 H4V C13 H5 SING N N 32 H4V C15 H6 SING N N 33 H4V C16 H7 SING N N 34 H4V C17 H8 SING N N 35 H4V C18 H9 SING N N 36 H4V C25 H10 SING N N 37 H4V C25 H11 SING N N 38 H4V C25 H12 SING N N 39 H4V C26 H13 SING N N 40 # 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 H4V SMILES ACDLabs 12.01 "Ic1cc(nc(n1)NC(=O)NS(=O)(c2ccccc2C(OC)=O)=O)OC" H4V InChI InChI 1.03 "InChI=1S/C14H13IN4O6S/c1-24-11-7-10(15)16-13(17-11)18-14(21)19-26(22,23)9-6-4-3-5-8(9)12(20)25-2/h3-7H,1-2H3,(H2,16,17,18,19,21)" H4V InChIKey InChI 1.03 BVAUTKRGQQEKQM-UHFFFAOYSA-N H4V SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2" H4V SMILES CACTVS 3.385 "COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2" H4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I" H4V SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I" # 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 H4V "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" H4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 2-[(4-iodanyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H4V "Create component" 2018-06-11 RCSB H4V "Initial release" 2018-09-26 RCSB #