data_RV1 # _chem_comp.id RV1 _chem_comp.name "N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-02 _chem_comp.pdbx_modified_date 2015-02-27 _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 240.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RV1 _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 4ury _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RV1 C C C 0 1 Y N N 56.859 39.232 63.443 -3.371 -1.095 0.099 C RV1 1 RV1 N N N 0 1 N N N 58.066 39.055 62.828 -4.495 -1.922 0.178 N RV1 2 RV1 O O O 0 1 N N N 52.036 38.663 65.212 0.637 1.633 -1.531 O RV1 3 RV1 S S S 0 1 N N N 52.843 39.810 65.498 0.272 1.583 -0.158 S RV1 4 RV1 C1 C1 C 0 1 Y N N 55.717 38.564 62.988 -3.130 -0.151 1.089 C1 RV1 5 RV1 N1 N1 N 0 1 N N N 52.126 41.150 64.886 1.507 0.807 0.626 N1 RV1 6 RV1 O1 O1 O 0 1 N N N 53.103 40.187 66.857 -0.026 2.741 0.609 O1 RV1 7 RV1 C2 C2 C 0 1 Y N N 54.495 38.736 63.611 -2.018 0.664 1.007 C2 RV1 8 RV1 O2 O2 O 0 1 N N N 52.122 40.549 62.671 1.518 -0.832 -0.870 O2 RV1 9 RV1 C3 C3 C 0 1 Y N N 54.393 39.612 64.682 -1.145 0.541 -0.058 C3 RV1 10 RV1 C4 C4 C 0 1 Y N N 55.515 40.268 65.171 -1.383 -0.398 -1.046 C4 RV1 11 RV1 C5 C5 C 0 1 Y N N 56.734 40.090 64.542 -2.490 -1.220 -0.967 C5 RV1 12 RV1 C6 C6 C 0 1 N N N 51.859 41.358 63.561 1.989 -0.355 0.141 C6 RV1 13 RV1 C7 C7 C 0 1 N N N 51.147 42.657 63.289 3.113 -1.061 0.854 C7 RV1 14 RV1 C8 C8 C 0 1 N N N 51.291 43.290 61.941 3.616 -2.375 0.254 C8 RV1 15 RV1 C9 C9 C 0 1 N N N 50.037 42.619 62.297 4.472 -1.112 0.154 C9 RV1 16 RV1 HN HN H 0 1 N N N 58.760 39.609 63.288 -5.107 -1.836 0.925 HN RV1 17 RV1 HNA HNA H 0 1 N N N 58.325 38.090 62.874 -4.662 -2.581 -0.514 HNA RV1 18 RV1 H1 H1 H 0 1 N N N 55.791 37.904 62.137 -3.812 -0.054 1.921 H1 RV1 19 RV1 HN1 HN1 H 0 1 N N N 51.864 41.869 65.529 1.884 1.188 1.434 HN1 RV1 20 RV1 H2 H2 H 0 1 N N N 53.627 38.193 63.267 -1.830 1.398 1.776 H2 RV1 21 RV1 H4 H4 H 0 1 N N N 55.437 40.911 66.035 -0.699 -0.491 -1.877 H4 RV1 22 RV1 H5 H5 H 0 1 N N N 57.602 40.621 64.904 -2.672 -1.956 -1.737 H5 RV1 23 RV1 H7 H7 H 0 1 N N N 51.025 43.338 64.144 3.109 -0.973 1.941 H7 RV1 24 RV1 H8 H8 H 0 1 N N N 51.321 44.386 61.849 3.942 -3.152 0.945 H8 RV1 25 RV1 H8A H8A H 0 1 N N N 51.961 42.841 61.192 3.133 -2.729 -0.657 H8A RV1 26 RV1 H9 H9 H 0 1 N N N 49.768 41.669 61.813 4.554 -0.634 -0.822 H9 RV1 27 RV1 H9A H9A H 0 1 N N N 49.128 43.213 62.470 5.363 -1.057 0.781 H9A RV1 28 # 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 RV1 C N SING N N 1 RV1 C C1 DOUB Y N 2 RV1 C C5 SING Y N 3 RV1 O S DOUB N N 4 RV1 S N1 SING N N 5 RV1 S O1 DOUB N N 6 RV1 S C3 SING N N 7 RV1 C1 C2 SING Y N 8 RV1 N1 C6 SING N N 9 RV1 C2 C3 DOUB Y N 10 RV1 O2 C6 DOUB N N 11 RV1 C3 C4 SING Y N 12 RV1 C4 C5 DOUB Y N 13 RV1 C6 C7 SING N N 14 RV1 C7 C8 SING N N 15 RV1 C7 C9 SING N N 16 RV1 C8 C9 SING N N 17 RV1 N HN SING N N 18 RV1 N HNA SING N N 19 RV1 C1 H1 SING N N 20 RV1 N1 HN1 SING N N 21 RV1 C2 H2 SING N N 22 RV1 C4 H4 SING N N 23 RV1 C5 H5 SING N N 24 RV1 C7 H7 SING N N 25 RV1 C8 H8 SING N N 26 RV1 C8 H8A SING N N 27 RV1 C9 H9 SING N N 28 RV1 C9 H9A SING N N 29 # 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 RV1 SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)C1CC1)c2ccc(N)cc2" RV1 InChI InChI 1.03 "InChI=1S/C10H12N2O3S/c11-8-3-5-9(6-4-8)16(14,15)12-10(13)7-1-2-7/h3-7H,1-2,11H2,(H,12,13)" RV1 InChIKey InChI 1.03 KTKSMAGLIAHVSM-UHFFFAOYSA-N RV1 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)[S](=O)(=O)NC(=O)C2CC2" RV1 SMILES CACTVS 3.385 "Nc1ccc(cc1)[S](=O)(=O)NC(=O)C2CC2" RV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N)S(=O)(=O)NC(=O)C2CC2" RV1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N)S(=O)(=O)NC(=O)C2CC2" # 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 RV1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide" RV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-aminophenyl)sulfonylcyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RV1 "Create component" 2014-07-02 EBI RV1 "Initial release" 2015-03-04 RCSB #