data_IMV # _chem_comp.id IMV _chem_comp.name "5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 311.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IMV _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 3NF6 _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 IMV O1 O1 O 0 1 N N N 13.117 -46.886 1.789 -2.141 2.453 1.744 O1 IMV 1 IMV C2 C2 C 0 1 N N N 13.752 -46.005 1.145 -2.265 1.984 0.487 C2 IMV 2 IMV O3 O3 O 0 1 N N N 14.823 -45.500 1.569 -2.654 2.718 -0.400 O3 IMV 3 IMV C4 C4 C 0 1 Y N N 13.198 -45.479 -0.163 -1.928 0.581 0.187 C4 IMV 4 IMV C5 C5 C 0 1 Y N N 11.831 -45.303 -0.396 -0.606 0.219 -0.090 C5 IMV 5 IMV C6 C6 C 0 1 N N N 10.813 -45.655 0.665 0.479 1.265 -0.084 C6 IMV 6 IMV N7 N7 N 0 1 N N N 9.445 -45.252 0.410 1.737 0.667 -0.537 N7 IMV 7 IMV C8 C8 C 0 1 N N N 8.490 -46.014 -0.242 2.091 0.556 -1.828 C8 IMV 8 IMV O9 O9 O 0 1 N N N 8.598 -47.139 -0.717 1.444 0.922 -2.787 O9 IMV 9 IMV C10 C10 C 0 1 N N N 7.239 -45.199 -0.339 3.450 -0.112 -1.862 C10 IMV 10 IMV C11 C11 C 0 1 Y N N 7.662 -43.917 0.320 3.780 -0.346 -0.406 C11 IMV 11 IMV C12 C12 C 0 1 Y N N 6.907 -42.786 0.510 4.863 -0.910 0.229 C12 IMV 12 IMV C13 C13 C 0 1 Y N N 7.522 -41.714 1.147 4.889 -0.990 1.611 C13 IMV 13 IMV C14 C14 C 0 1 Y N N 8.840 -41.798 1.575 3.825 -0.502 2.348 C14 IMV 14 IMV C15 C15 C 0 1 Y N N 9.600 -42.939 1.375 2.738 0.063 1.714 C15 IMV 15 IMV C16 C16 C 0 1 Y N N 8.967 -43.984 0.739 2.708 0.153 0.323 C16 IMV 16 IMV C17 C17 C 0 1 Y N N 11.370 -44.801 -1.610 -0.296 -1.094 -0.370 C17 IMV 17 IMV C18 C18 C 0 1 Y N N 12.263 -44.475 -2.615 -1.287 -2.061 -0.378 C18 IMV 18 IMV C19 C19 C 0 1 Y N N 13.605 -44.664 -2.373 -2.601 -1.720 -0.105 C19 IMV 19 IMV O20 O20 O 0 1 N N N 14.620 -44.401 -3.258 -3.739 -2.473 -0.052 O20 IMV 20 IMV C21 C21 C 0 1 N N N 15.767 -44.607 -2.445 -4.825 -1.532 -0.135 C21 IMV 21 IMV O22 O22 O 0 1 N N N 15.451 -45.241 -1.192 -4.270 -0.320 0.410 O22 IMV 22 IMV C23 C23 C 0 1 Y N N 14.062 -45.148 -1.194 -2.929 -0.398 0.185 C23 IMV 23 IMV H6 H6 H 0 1 N N N 10.815 -46.750 0.766 0.202 2.080 -0.753 H6 IMV 24 IMV H6A H6A H 0 1 N N N 11.129 -45.160 1.595 0.604 1.652 0.928 H6A IMV 25 IMV H10 H10 H 0 1 N N N 6.923 -45.046 -1.381 3.397 -1.059 -2.399 H10 IMV 26 IMV H10A H10A H 0 0 N N N 6.393 -45.673 0.180 4.187 0.547 -2.320 H10A IMV 27 IMV H12 H12 H 0 1 N N N 5.880 -42.731 0.179 5.692 -1.290 -0.350 H12 IMV 28 IMV H13 H13 H 0 1 N N N 6.966 -40.803 1.311 5.737 -1.433 2.112 H13 IMV 29 IMV H14 H14 H 0 1 N N N 9.285 -40.952 2.077 3.845 -0.565 3.426 H14 IMV 30 IMV H15 H15 H 0 1 N N N 10.628 -43.005 1.699 1.911 0.442 2.296 H15 IMV 31 IMV H17 H17 H 0 1 N N N 10.310 -44.665 -1.768 0.726 -1.370 -0.585 H17 IMV 32 IMV H18 H18 H 0 1 N N N 11.918 -44.084 -3.561 -1.033 -3.088 -0.598 H18 IMV 33 IMV H21 H21 H 0 1 N N N 16.471 -45.251 -2.993 -5.125 -1.383 -1.173 H21 IMV 34 IMV H21A H21A H 0 0 N N N 16.224 -43.629 -2.234 -5.671 -1.869 0.464 H21A IMV 35 IMV H1 H1 H 0 1 N N N 13.575 -47.078 2.599 -2.301 3.397 1.878 H1 IMV 36 # 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 IMV O1 C2 SING N N 1 IMV C2 O3 DOUB N N 2 IMV C2 C4 SING N N 3 IMV C4 C5 DOUB Y N 4 IMV C4 C23 SING Y N 5 IMV C5 C6 SING N N 6 IMV C5 C17 SING Y N 7 IMV C6 N7 SING N N 8 IMV N7 C8 SING N N 9 IMV N7 C16 SING N N 10 IMV C8 O9 DOUB N N 11 IMV C8 C10 SING N N 12 IMV C10 C11 SING N N 13 IMV C11 C12 DOUB Y N 14 IMV C11 C16 SING Y N 15 IMV C12 C13 SING Y N 16 IMV C13 C14 DOUB Y N 17 IMV C14 C15 SING Y N 18 IMV C15 C16 DOUB Y N 19 IMV C17 C18 DOUB Y N 20 IMV C18 C19 SING Y N 21 IMV C19 O20 SING N N 22 IMV C19 C23 DOUB Y N 23 IMV O20 C21 SING N N 24 IMV C21 O22 SING N N 25 IMV O22 C23 SING N N 26 IMV C6 H6 SING N N 27 IMV C6 H6A SING N N 28 IMV C10 H10 SING N N 29 IMV C10 H10A SING N N 30 IMV C12 H12 SING N N 31 IMV C13 H13 SING N N 32 IMV C14 H14 SING N N 33 IMV C15 H15 SING N N 34 IMV C17 H17 SING N N 35 IMV C18 H18 SING N N 36 IMV C21 H21 SING N N 37 IMV C21 H21A SING N N 38 IMV O1 H1 SING N N 39 # 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 IMV SMILES ACDLabs 12.01 "O=C2N(c1ccccc1C2)Cc3ccc4OCOc4c3C(=O)O" IMV SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14" IMV SMILES CACTVS 3.370 "OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14" IMV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4" IMV SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4" IMV InChI InChI 1.03 "InChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21)" IMV InChIKey InChI 1.03 WSADZPAZSYSTNO-UHFFFAOYSA-N # 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 IMV "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid" IMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-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 IMV "Create component" 2010-06-21 PDBJ IMV "Modify aromatic_flag" 2011-06-04 RCSB IMV "Modify descriptor" 2011-06-04 RCSB #