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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2 
SOA InChIKey         InChI                1.02b VYFOAVADNIHPTR-UHFFFAOYAA                         
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                                   
# 
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 
# 
