data_PV0 # _chem_comp.id PV0 _chem_comp.name "2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-16 _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 323.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PV0 _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 4MPN _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 PV0 C12 C12 C 0 1 Y N N 16.475 1.824 -37.584 2.381 0.009 -0.524 C12 PV0 1 PV0 C13 C13 C 0 1 Y N N 16.312 0.558 -38.137 2.383 0.224 0.839 C13 PV0 2 PV0 O01 O01 O 0 1 N N N 11.647 2.379 -38.884 -1.649 -0.599 -1.907 O01 PV0 3 PV0 C02 C02 C 0 1 Y N N 11.478 3.025 -37.678 -2.470 -0.613 -0.824 C02 PV0 4 PV0 C03 C03 C 0 1 Y N N 10.798 4.232 -37.603 -3.381 -1.644 -0.657 C03 PV0 5 PV0 C04 C04 C 0 1 Y N N 10.646 4.854 -36.367 -4.217 -1.655 0.449 C04 PV0 6 PV0 O05 O05 O 0 1 N N N 9.980 6.052 -36.264 -5.110 -2.665 0.616 O05 PV0 7 PV0 C06 C06 C 0 1 Y N N 11.178 4.287 -35.225 -4.139 -0.635 1.386 C06 PV0 8 PV0 C07 C07 C 0 1 Y N N 11.867 3.098 -35.299 -3.230 0.393 1.217 C07 PV0 9 PV0 C08 C08 C 0 1 Y N N 12.011 2.465 -36.528 -2.393 0.403 0.118 C08 PV0 10 PV0 S09 S09 S 0 1 N N N 12.876 0.953 -36.619 -1.230 1.711 -0.090 S09 PV0 11 PV0 N10 N10 N 0 1 N N N 14.241 1.339 -37.399 0.282 1.043 0.014 N10 PV0 12 PV0 C11 C11 C 0 1 N N N 15.210 2.295 -37.004 1.078 0.507 -1.095 C11 PV0 13 PV0 C14 C14 C 0 1 N N N 14.871 0.155 -37.928 1.081 0.875 1.232 C14 PV0 14 PV0 C15 C15 C 0 1 Y N N 17.418 -0.086 -38.755 3.478 -0.151 1.598 C15 PV0 15 PV0 C16 C16 C 0 1 Y N N 18.645 0.586 -38.787 4.576 -0.744 0.993 C16 PV0 16 PV0 C17 C17 C 0 1 Y N N 18.785 1.859 -38.225 4.576 -0.961 -0.377 C17 PV0 17 PV0 C18 C18 C 0 1 Y N N 17.712 2.478 -37.622 3.482 -0.580 -1.136 C18 PV0 18 PV0 O19 O19 O 0 1 N N N 17.805 3.722 -37.062 3.480 -0.792 -2.478 O19 PV0 19 PV0 O20 O20 O 0 1 N N N 19.741 0.004 -39.378 5.650 -1.110 1.740 O20 PV0 20 PV0 O21 O21 O 0 1 N N N 13.187 0.540 -35.258 -1.376 2.168 -1.427 O21 PV0 21 PV0 O22 O22 O 0 1 N N N 12.193 -0.129 -37.297 -1.373 2.559 1.042 O22 PV0 22 PV0 H1 H1 H 0 1 N N N 12.132 1.574 -38.747 -2.016 -0.135 -2.673 H1 PV0 23 PV0 H2 H2 H 0 1 N N N 10.391 4.685 -38.495 -3.440 -2.438 -1.388 H2 PV0 24 PV0 H3 H3 H 0 1 N N N 9.969 6.332 -35.356 -4.765 -3.418 1.116 H3 PV0 25 PV0 H4 H4 H 0 1 N N N 11.053 4.778 -34.271 -4.790 -0.643 2.248 H4 PV0 26 PV0 H5 H5 H 0 1 N N N 12.293 2.660 -34.408 -3.172 1.186 1.947 H5 PV0 27 PV0 H6 H6 H 0 1 N N N 15.282 2.341 -35.907 1.271 1.294 -1.825 H6 PV0 28 PV0 H7 H7 H 0 1 N N N 14.953 3.290 -37.396 0.543 -0.315 -1.570 H7 PV0 29 PV0 H8 H8 H 0 1 N N N 14.407 -0.140 -38.881 0.548 0.239 1.938 H8 PV0 30 PV0 H9 H9 H 0 1 N N N 14.799 -0.677 -37.212 1.275 1.848 1.683 H9 PV0 31 PV0 H10 H10 H 0 1 N N N 17.314 -1.069 -39.189 3.477 0.018 2.665 H10 PV0 32 PV0 H11 H11 H 0 1 N N N 19.741 2.360 -38.264 5.430 -1.422 -0.851 H11 PV0 33 PV0 H12 H12 H 0 1 N N N 16.962 3.971 -36.700 3.115 -1.648 -2.740 H12 PV0 34 PV0 H13 H13 H 0 1 N N N 20.485 0.590 -39.312 5.601 -2.013 2.083 H13 PV0 35 # 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 PV0 O20 C16 SING N N 1 PV0 O01 C02 SING N N 2 PV0 C16 C15 DOUB Y N 3 PV0 C16 C17 SING Y N 4 PV0 C15 C13 SING Y N 5 PV0 C17 C18 DOUB Y N 6 PV0 C13 C14 SING N N 7 PV0 C13 C12 DOUB Y N 8 PV0 C14 N10 SING N N 9 PV0 C02 C03 DOUB Y N 10 PV0 C02 C08 SING Y N 11 PV0 C18 C12 SING Y N 12 PV0 C18 O19 SING N N 13 PV0 C03 C04 SING Y N 14 PV0 C12 C11 SING N N 15 PV0 N10 C11 SING N N 16 PV0 N10 S09 SING N N 17 PV0 O22 S09 DOUB N N 18 PV0 S09 C08 SING N N 19 PV0 S09 O21 DOUB N N 20 PV0 C08 C07 DOUB Y N 21 PV0 C04 O05 SING N N 22 PV0 C04 C06 DOUB Y N 23 PV0 C07 C06 SING Y N 24 PV0 O01 H1 SING N N 25 PV0 C03 H2 SING N N 26 PV0 O05 H3 SING N N 27 PV0 C06 H4 SING N N 28 PV0 C07 H5 SING N N 29 PV0 C11 H6 SING N N 30 PV0 C11 H7 SING N N 31 PV0 C14 H8 SING N N 32 PV0 C14 H9 SING N N 33 PV0 C15 H10 SING N N 34 PV0 C17 H11 SING N N 35 PV0 O19 H12 SING N N 36 PV0 O20 H13 SING N N 37 # 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 PV0 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(O)cc1O)N3Cc2cc(O)cc(O)c2C3" PV0 InChI InChI 1.03 "InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2" PV0 InChIKey InChI 1.03 SVUZJWAAXPEMKJ-UHFFFAOYSA-N PV0 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3cc(O)cc(O)c3C2" PV0 SMILES CACTVS 3.385 "Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3cc(O)cc(O)c3C2" PV0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1O)O)S(=O)(=O)N2Cc3cc(cc(c3C2)O)O" PV0 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1O)O)S(=O)(=O)N2Cc3cc(cc(c3C2)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 PV0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol" PV0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2,4-bis(oxidanyl)phenyl]sulfonyl-1,3-dihydroisoindole-4,6-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 PV0 "Create component" 2013-09-16 RCSB PV0 "Initial release" 2014-01-01 RCSB #