data_PV2 # _chem_comp.id PV2 _chem_comp.name "4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-13 _chem_comp.pdbx_modified_date 2013-12-27 _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 291.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PV2 _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 4MPC _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 PV2 O2 O2 O 0 1 N N N 10.018 6.055 -36.315 -4.855 -2.345 0.535 O2 PV2 1 PV2 C2 C2 C 0 1 Y N N 12.040 2.443 -36.546 -1.857 0.455 0.067 C2 PV2 2 PV2 C1 C1 C 0 1 Y N N 11.874 3.071 -35.294 -2.696 0.516 1.163 C1 PV2 3 PV2 C4 C4 C 0 1 Y N N 10.827 4.254 -37.615 -3.027 -1.489 -0.722 C4 PV2 4 PV2 C5 C5 C 0 1 Y N N 10.682 4.860 -36.387 -3.867 -1.425 0.379 C5 PV2 5 PV2 C6 C6 C 0 1 Y N N 11.199 4.279 -35.222 -3.700 -0.420 1.321 C6 PV2 6 PV2 C3 C3 C 0 1 Y N N 11.523 3.030 -37.683 -2.021 -0.548 -0.878 C3 PV2 7 PV2 O3 O3 O 0 1 N N N 12.223 -0.131 -37.307 -0.679 2.122 -1.473 O3 PV2 8 PV2 C11 C11 C 0 1 Y N N 17.460 -0.090 -38.916 3.937 -0.609 1.583 C11 PV2 9 PV2 C12 C12 C 0 1 Y N N 18.627 0.619 -38.969 4.975 -1.295 0.984 C12 PV2 10 PV2 C13 C13 C 0 1 Y N N 18.704 1.889 -38.405 4.962 -1.514 -0.381 C13 PV2 11 PV2 C14 C14 C 0 1 Y N N 17.629 2.518 -37.749 3.910 -1.046 -1.145 C14 PV2 12 PV2 O4 O4 O 0 1 N N N 13.250 0.489 -35.309 -0.657 2.513 0.996 O4 PV2 13 PV2 S S S 0 1 N N N 12.894 0.930 -36.635 -0.582 1.655 -0.134 S PV2 14 PV2 O1 O1 O 0 1 N N N 11.664 2.401 -38.938 -1.195 -0.608 -1.956 O1 PV2 15 PV2 N N N 0 1 N N N 14.253 1.124 -37.554 0.864 0.857 -0.021 N PV2 16 PV2 C10 C10 C 0 1 N N N 15.124 2.156 -37.093 1.617 0.252 -1.124 C10 PV2 17 PV2 C9 C9 C 0 1 Y N N 16.441 1.806 -37.697 2.868 -0.359 -0.545 C9 PV2 18 PV2 C8 C8 C 0 1 Y N N 16.366 0.539 -38.255 2.882 -0.140 0.819 C8 PV2 19 PV2 C7 C7 C 0 1 N N N 14.986 0.020 -38.064 1.638 0.620 1.203 C7 PV2 20 PV2 H1 H1 H 0 1 N N N 9.996 6.351 -35.413 -4.587 -3.129 1.033 H1 PV2 21 PV2 H2 H2 H 0 1 N N N 12.270 2.614 -34.399 -2.566 1.297 1.898 H2 PV2 22 PV2 H3 H3 H 0 1 N N N 10.417 4.706 -38.506 -3.156 -2.270 -1.456 H3 PV2 23 PV2 H4 H4 H 0 1 N N N 11.072 4.772 -34.269 -4.354 -0.370 2.179 H4 PV2 24 PV2 H5 H5 H 0 1 N N N 17.372 -1.074 -39.352 3.945 -0.442 2.650 H5 PV2 25 PV2 H6 H6 H 0 1 N N N 19.494 0.192 -39.451 5.798 -1.660 1.582 H6 PV2 26 PV2 H7 H7 H 0 1 N N N 19.641 2.422 -38.475 5.774 -2.049 -0.850 H7 PV2 27 PV2 H8 H8 H 0 1 N N N 17.725 3.500 -37.311 3.900 -1.216 -2.211 H8 PV2 28 PV2 H9 H9 H 0 1 N N N 12.151 1.592 -38.834 -1.511 -0.108 -2.721 H9 PV2 29 PV2 H10 H10 H 0 1 N N N 15.184 2.156 -35.995 1.016 -0.522 -1.601 H10 PV2 30 PV2 H11 H11 H 0 1 N N N 14.783 3.142 -37.442 1.882 1.017 -1.854 H11 PV2 31 PV2 H12 H12 H 0 1 N N N 14.563 -0.318 -39.021 1.912 1.572 1.656 H12 PV2 32 PV2 H13 H13 H 0 1 N N N 14.981 -0.814 -37.346 1.047 0.032 1.905 H13 PV2 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 PV2 C12 C11 DOUB Y N 1 PV2 C12 C13 SING Y N 2 PV2 O1 C3 SING N N 3 PV2 C11 C8 SING Y N 4 PV2 C13 C14 DOUB Y N 5 PV2 C8 C7 SING N N 6 PV2 C8 C9 DOUB Y N 7 PV2 C7 N SING N N 8 PV2 C14 C9 SING Y N 9 PV2 C9 C10 SING N N 10 PV2 C3 C4 DOUB Y N 11 PV2 C3 C2 SING Y N 12 PV2 C4 C5 SING Y N 13 PV2 N C10 SING N N 14 PV2 N S SING N N 15 PV2 O3 S DOUB N N 16 PV2 S C2 SING N N 17 PV2 S O4 DOUB N N 18 PV2 C2 C1 DOUB Y N 19 PV2 C5 O2 SING N N 20 PV2 C5 C6 DOUB Y N 21 PV2 C1 C6 SING Y N 22 PV2 O2 H1 SING N N 23 PV2 C1 H2 SING N N 24 PV2 C4 H3 SING N N 25 PV2 C6 H4 SING N N 26 PV2 C11 H5 SING N N 27 PV2 C12 H6 SING N N 28 PV2 C13 H7 SING N N 29 PV2 C14 H8 SING N N 30 PV2 O1 H9 SING N N 31 PV2 C10 H10 SING N N 32 PV2 C10 H11 SING N N 33 PV2 C7 H12 SING N N 34 PV2 C7 H13 SING N N 35 # 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 PV2 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(O)cc1O)N3Cc2ccccc2C3" PV2 InChI InChI 1.03 "InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2" PV2 InChIKey InChI 1.03 GBZLIDQSMMVGSH-UHFFFAOYSA-N PV2 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccccc3C2" PV2 SMILES CACTVS 3.385 "Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccccc3C2" PV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CN(C2)S(=O)(=O)c3ccc(cc3O)O" PV2 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CN(C2)S(=O)(=O)c3ccc(cc3O)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 PV2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzene-1,3-diol" PV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(1,3-dihydroisoindol-2-ylsulfonyl)benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PV2 "Create component" 2013-09-13 RCSB PV2 "Other modification" 2013-09-27 RCSB PV2 "Initial release" 2014-01-01 RCSB #