data_SOA # _chem_comp.id SOA _chem_comp.name "ISATOIC ANHYDRIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 123.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SOA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BIO _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 SOA C4 C4 C 0 1 Y N N 5.796 6.164 1.376 0.001 0.004 -0.441 C4 SOA 1 SOA C3 C3 C 0 1 Y N N 4.931 7.292 1.311 0.950 -0.001 0.572 C3 SOA 2 SOA C2 C2 C 0 1 Y N N 3.538 7.132 1.537 0.542 -0.000 1.900 C2 SOA 3 SOA C1 C1 C 0 1 Y N N 3.004 5.850 1.822 -0.803 0.000 2.208 C1 SOA 4 SOA C5 C5 C 0 1 Y N N 5.252 4.881 1.671 -1.343 -0.001 -0.127 C5 SOA 5 SOA C6 C6 C 0 1 Y N N 3.854 4.727 1.888 -1.745 -0.000 1.195 C6 SOA 6 SOA N11 N11 N 0 1 N N N 5.426 8.525 1.037 2.311 -0.001 0.258 N11 SOA 7 SOA C12 C12 C 0 1 N N N 7.332 6.312 1.145 0.439 0.003 -1.883 C12 SOA 8 SOA O1 O1 O 0 1 N N N 8.020 7.499 0.778 -0.711 -0.002 -2.730 O1 SOA 9 SOA H2 H2 H 0 1 N N N 2.868 8.007 1.491 1.277 -0.000 2.692 H2 SOA 10 SOA H1 H1 H 0 1 N N N 1.921 5.725 1.993 -1.121 0.001 3.240 H1 SOA 11 SOA H5 H5 H 0 1 N N N 5.916 4.002 1.731 -2.081 -0.001 -0.915 H5 SOA 12 SOA H6 H6 H 0 1 N N N 3.427 3.733 2.108 -2.798 -0.000 1.438 H6 SOA 13 SOA HNB1 1HNB H 0 0 N N N 4.806 9.333 0.990 2.972 -0.000 0.967 HNB1 SOA 14 SOA HNB2 2HNB H 0 0 N N N 5.948 8.472 0.162 2.594 -0.006 -0.669 HNB2 SOA 15 SOA H121 1H12 H 0 0 N N N 7.824 5.941 2.074 1.032 0.895 -2.083 H121 SOA 16 SOA H122 2H12 H 0 0 N N N 7.608 5.544 0.385 1.040 -0.884 -2.080 H122 SOA 17 SOA HO1 HO1 H 0 1 N N N 8.955 7.589 0.637 -0.388 -0.002 -3.642 HO1 SOA 18 # 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 SOA C4 C3 DOUB Y N 1 SOA C4 C5 SING Y N 2 SOA C4 C12 SING N N 3 SOA C3 C2 SING Y N 4 SOA C3 N11 SING N N 5 SOA C2 C1 DOUB Y N 6 SOA C2 H2 SING N N 7 SOA C1 C6 SING Y N 8 SOA C1 H1 SING N N 9 SOA C5 C6 DOUB Y N 10 SOA C5 H5 SING N N 11 SOA C6 H6 SING N N 12 SOA N11 HNB1 SING N N 13 SOA N11 HNB2 SING N N 14 SOA C12 O1 SING N N 15 SOA C12 H121 SING N N 16 SOA C12 H122 SING N N 17 SOA O1 HO1 SING N N 18 # 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 SOA SMILES ACDLabs 10.04 OCc1ccccc1N SOA SMILES_CANONICAL CACTVS 3.341 Nc1ccccc1CO SOA SMILES CACTVS 3.341 Nc1ccccc1CO SOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CO)N" SOA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CO)N" SOA InChI InChI 1.03 "InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2" SOA InChIKey InChI 1.03 VYFOAVADNIHPTR-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 SOA "SYSTEMATIC NAME" ACDLabs 10.04 "(2-aminophenyl)methanol" SOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-aminophenyl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SOA "Create component" 1999-07-08 RCSB SOA "Modify descriptor" 2011-06-04 RCSB #