data_6TJ
# 
_chem_comp.id                                    6TJ 
_chem_comp.name                                  "3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-21 
_chem_comp.pdbx_modified_date                    2017-02-10 
_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                        253.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6TJ 
_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        5LCF 
_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 
6TJ O01 O1  O 0 1 N N N -28.327 91.835 20.376 -4.197 -1.935 0.001  O01 6TJ 1  
6TJ C02 C1  C 0 1 N N N -29.034 90.991 19.771 -2.915 -1.522 0.000  C02 6TJ 2  
6TJ O03 O2  O 0 1 N N N -29.241 89.854 20.268 -2.014 -2.337 0.001  O03 6TJ 3  
6TJ C04 C2  C 0 1 Y N N -29.627 91.424 18.439 -2.604 -0.077 -0.001 C04 6TJ 4  
6TJ C05 C3  C 0 1 Y N N -28.801 91.513 17.328 -3.632 0.862  -0.001 C05 6TJ 5  
6TJ C06 C4  C 0 1 Y N N -29.322 91.928 16.100 -3.339 2.213  -0.002 C06 6TJ 6  
6TJ C07 C5  C 0 1 Y N N -30.668 92.250 15.997 -2.023 2.643  -0.002 C07 6TJ 7  
6TJ C08 C6  C 0 1 Y N N -31.497 92.169 17.116 -0.993 1.726  -0.001 C08 6TJ 8  
6TJ C09 C7  C 0 1 N N N -32.992 92.464 17.301 0.509  1.863  -0.001 C09 6TJ 9  
6TJ N10 N1  N 0 1 N N N -33.323 92.181 18.669 1.046  0.497  -0.000 N10 6TJ 10 
6TJ C11 C8  C 0 1 N N N -32.117 91.769 19.360 0.018  -0.370 0.000  C11 6TJ 11 
6TJ O12 O3  O 0 1 N N N -32.006 91.468 20.504 0.130  -1.580 0.001  O12 6TJ 12 
6TJ C13 C9  C 0 1 Y N N -30.985 91.758 18.332 -1.265 0.360  0.005  C13 6TJ 13 
6TJ C14 C10 C 0 1 Y N N -34.631 92.387 19.242 2.401  0.154  -0.001 C14 6TJ 14 
6TJ C15 C11 C 0 1 Y N N -35.694 92.762 18.433 3.371  1.149  0.004  C15 6TJ 15 
6TJ C16 C12 C 0 1 Y N N -36.936 93.010 19.003 4.709  0.807  0.004  C16 6TJ 16 
6TJ C17 C13 C 0 1 Y N N -37.093 92.902 20.372 5.084  -0.525 -0.001 C17 6TJ 17 
6TJ C18 C14 C 0 1 Y N N -36.019 92.563 21.177 4.121  -1.517 -0.006 C18 6TJ 18 
6TJ C19 C15 C 0 1 Y N N -34.784 92.314 20.609 2.781  -1.182 0.000  C19 6TJ 19 
6TJ H1  H1  H 0 1 N N N -28.021 91.464 21.195 -4.351 -2.889 0.001  H1  6TJ 20 
6TJ H2  H2  H 0 1 N N N -27.754 91.261 17.412 -4.661 0.533  -0.001 H2  6TJ 21 
6TJ H3  H3  H 0 1 N N N -28.680 91.998 15.234 -4.141 2.936  -0.003 H3  6TJ 22 
6TJ H4  H4  H 0 1 N N N -31.075 92.564 15.047 -1.803 3.700  -0.002 H4  6TJ 23 
6TJ H5  H5  H 0 1 N N N -33.197 93.521 17.076 0.837  2.394  -0.895 H5  6TJ 24 
6TJ H6  H6  H 0 1 N N N -33.586 91.825 16.631 0.837  2.395  0.892  H6  6TJ 25 
6TJ H7  H7  H 0 1 N N N -35.556 92.860 17.366 3.079  2.188  0.007  H7  6TJ 26 
6TJ H8  H8  H 0 1 N N N -37.774 93.286 18.380 5.464  1.579  0.007  H8  6TJ 27 
6TJ H9  H9  H 0 1 N N N -38.060 93.083 20.817 6.131  -0.790 -0.002 H9  6TJ 28 
6TJ H10 H10 H 0 1 N N N -36.146 92.493 22.247 4.417  -2.556 -0.009 H10 6TJ 29 
6TJ H11 H11 H 0 1 N N N -33.941 92.063 21.235 2.030  -1.958 0.001  H11 6TJ 30 
# 
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 
6TJ C07 C06 DOUB Y N 1  
6TJ C07 C08 SING Y N 2  
6TJ C06 C05 SING Y N 3  
6TJ C08 C09 SING N N 4  
6TJ C08 C13 DOUB Y N 5  
6TJ C09 N10 SING N N 6  
6TJ C05 C04 DOUB Y N 7  
6TJ C13 C04 SING Y N 8  
6TJ C13 C11 SING N N 9  
6TJ C15 C16 DOUB Y N 10 
6TJ C15 C14 SING Y N 11 
6TJ C04 C02 SING N N 12 
6TJ N10 C14 SING N N 13 
6TJ N10 C11 SING N N 14 
6TJ C16 C17 SING Y N 15 
6TJ C14 C19 DOUB Y N 16 
6TJ C11 O12 DOUB N N 17 
6TJ C02 O03 DOUB N N 18 
6TJ C02 O01 SING N N 19 
6TJ C17 C18 DOUB Y N 20 
6TJ C19 C18 SING Y N 21 
6TJ O01 H1  SING N N 22 
6TJ C05 H2  SING N N 23 
6TJ C06 H3  SING N N 24 
6TJ C07 H4  SING N N 25 
6TJ C09 H5  SING N N 26 
6TJ C09 H6  SING N N 27 
6TJ C15 H7  SING N N 28 
6TJ C16 H8  SING N N 29 
6TJ C17 H9  SING N N 30 
6TJ C18 H10 SING N N 31 
6TJ C19 H11 SING N N 32 
# 
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 
6TJ InChI            InChI                1.03  "InChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19)" 
6TJ InChIKey         InChI                1.03  MGTJLBBOVQWHLG-UHFFFAOYSA-N                                                                        
6TJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3ccccc3"                                                                
6TJ SMILES           CACTVS               3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3ccccc3"                                                                
6TJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)N2Cc3cccc(c3C2=O)C(=O)O"                                                                
6TJ SMILES           "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)N2Cc3cccc(c3C2=O)C(=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 
6TJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-oxidanylidene-2-phenyl-1~{H}-isoindole-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 
6TJ "Create component" 2016-06-21 RCSB 
6TJ "Initial release"  2017-02-15 RCSB 
# 
