data_8P3
# 
_chem_comp.id                                    8P3 
_chem_comp.name                                  "2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-22 
_chem_comp.pdbx_modified_date                    2013-11-29 
_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                        267.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8P3 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
8P3 C1   C1   C 0 1 Y N N 7.381  -41.838 1.035  4.149  -1.740 -0.664 C1   8P3 1  
8P3 C2   C2   C 0 1 Y N N 8.741  -41.820 1.268  2.951  -2.121 -1.240 C2   8P3 2  
8P3 C3   C3   C 0 1 Y N N 9.484  -42.971 1.143  1.838  -1.312 -1.135 C3   8P3 3  
8P3 C4   C4   C 0 1 Y N N 8.825  -44.117 0.780  1.914  -0.104 -0.445 C4   8P3 4  
8P3 C5   C5   C 0 1 Y N N 7.483  -44.139 0.548  3.123  0.267  0.130  C5   8P3 5  
8P3 C6   C6   C 0 1 Y N N 6.734  -42.997 0.674  4.231  -0.545 0.028  C6   8P3 6  
8P3 C7   C7   C 0 1 N N N 7.044  -45.509 0.172  2.886  1.603  0.795  C7   8P3 7  
8P3 C8   C8   C 0 1 N N N 8.347  -46.251 0.095  1.429  1.901  0.513  C8   8P3 8  
8P3 O9   O9   O 0 1 N N N 8.463  -47.388 -0.337 0.813  2.884  0.867  O9   8P3 9  
8P3 N10  N10  N 0 1 N N N 9.325  -45.399 0.574  0.946  0.872  -0.203 N10  8P3 10 
8P3 C11  C11  C 0 1 N N N 10.715 -45.732 0.759  -0.438 0.783  -0.676 C11  8P3 11 
8P3 C12  C12  C 0 1 Y N N 11.622 -45.418 -0.396 -1.257 -0.005 0.313  C12  8P3 12 
8P3 C13  C13  C 0 1 Y N N 12.992 -45.595 -0.269 -2.602 -0.273 0.051  C13  8P3 13 
8P3 C14  C14  C 0 1 Y N N 13.818 -45.309 -1.345 -3.354 -1.005 0.972  C14  8P3 14 
8P3 C15  C15  C 0 1 Y N N 13.300 -44.849 -2.542 -2.765 -1.457 2.134  C15  8P3 15 
8P3 C16  C16  C 0 1 Y N N 11.944 -44.670 -2.666 -1.432 -1.187 2.388  C16  8P3 16 
8P3 C17  C17  C 0 1 Y N N 11.113 -44.957 -1.600 -0.679 -0.468 1.476  C17  8P3 17 
8P3 C18  C18  C 0 1 N N N 13.613 -46.083 0.993  -3.227 0.215  -1.196 C18  8P3 18 
8P3 O19  O19  O 0 1 N N N 14.747 -45.618 1.287  -2.547 0.759  -2.043 O19  8P3 19 
8P3 O20  O20  O 0 1 N N N 12.982 -46.921 1.687  -4.550 0.058  -1.393 O20  8P3 20 
8P3 H1   H1   H 0 1 N N N 6.814  -40.925 1.138  5.017  -2.377 -0.749 H1   8P3 21 
8P3 H2   H2   H 0 1 N N N 9.225  -40.897 1.550  2.886  -3.056 -1.776 H2   8P3 22 
8P3 H3   H3   H 0 1 N N N 10.549 -42.972 1.324  0.906  -1.616 -1.588 H3   8P3 23 
8P3 H6   H6   H 0 1 N N N 5.669  -43.007 0.495  5.165  -0.244 0.480  H6   8P3 24 
8P3 H7   H7   H 0 1 N N N 6.384  -45.941 0.939  3.060  1.532  1.869  H7   8P3 25 
8P3 H7A  H7A  H 0 1 N N N 6.527  -45.510 -0.799 3.526  2.368  0.355  H7A  8P3 26 
8P3 H11  H11  H 0 1 N N N 11.081 -45.178 1.636  -0.853 1.786  -0.774 H11  8P3 27 
8P3 H11A H11A H 0 0 N N N 10.780 -46.812 0.955  -0.459 0.285  -1.645 H11A 8P3 28 
8P3 H14  H14  H 0 1 N N N 14.885 -45.448 -1.247 -4.395 -1.215 0.775  H14  8P3 29 
8P3 H15  H15  H 0 1 N N N 13.956 -44.632 -3.372 -3.345 -2.023 2.848  H15  8P3 30 
8P3 H16  H16  H 0 1 N N N 11.528 -44.306 -3.594 -0.975 -1.543 3.300  H16  8P3 31 
8P3 H17  H17  H 0 1 N N N 10.047 -44.820 -1.707 0.361  -0.261 1.680  H17  8P3 32 
8P3 HO20 HO20 H 0 0 N N N 13.492 -47.143 2.457  -4.914 0.393  -2.224 HO20 8P3 33 
# 
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 
8P3 C6  C1   DOUB Y N 1  
8P3 C1  C2   SING Y N 2  
8P3 C1  H1   SING N N 3  
8P3 C3  C2   DOUB Y N 4  
8P3 C2  H2   SING N N 5  
8P3 C4  C3   SING Y N 6  
8P3 C3  H3   SING N N 7  
8P3 C5  C4   DOUB Y N 8  
8P3 N10 C4   SING N N 9  
8P3 C7  C5   SING N N 10 
8P3 C5  C6   SING Y N 11 
8P3 C6  H6   SING N N 12 
8P3 C8  C7   SING N N 13 
8P3 C7  H7   SING N N 14 
8P3 C7  H7A  SING N N 15 
8P3 O9  C8   DOUB N N 16 
8P3 C8  N10  SING N N 17 
8P3 N10 C11  SING N N 18 
8P3 C12 C11  SING N N 19 
8P3 C11 H11  SING N N 20 
8P3 C11 H11A SING N N 21 
8P3 C17 C12  DOUB Y N 22 
8P3 C12 C13  SING Y N 23 
8P3 C14 C13  DOUB Y N 24 
8P3 C13 C18  SING N N 25 
8P3 C15 C14  SING Y N 26 
8P3 C14 H14  SING N N 27 
8P3 C16 C15  DOUB Y N 28 
8P3 C15 H15  SING N N 29 
8P3 C16 C17  SING Y N 30 
8P3 C16 H16  SING N N 31 
8P3 C17 H17  SING N N 32 
8P3 C18 O19  DOUB N N 33 
8P3 C18 O20  SING N N 34 
8P3 O20 HO20 SING N N 35 
# 
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 
8P3 SMILES           ACDLabs              12.01 "O=C(O)c1ccccc1CN3c2ccccc2CC3=O"                                                                         
8P3 InChI            InChI                1.03  "InChI=1S/C16H13NO3/c18-15-9-11-5-2-4-8-14(11)17(15)10-12-6-1-3-7-13(12)16(19)20/h1-8H,9-10H2,(H,19,20)" 
8P3 InChIKey         InChI                1.03  UJOFLRHFFVIBEB-UHFFFAOYSA-N                                                                              
8P3 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23"                                                                       
8P3 SMILES           CACTVS               3.385 "OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23"                                                                       
8P3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(=O)N2Cc3ccccc3C(=O)O"                                                                     
8P3 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(=O)N2Cc3ccccc3C(=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 
8P3 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid" 
8P3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2-oxidanylidene-3H-indol-1-yl)methyl]benzoic 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 
8P3 "Create component" 2013-11-22 EBI  
8P3 "Initial release"  2013-12-04 RCSB 
# 
