data_LI7
# 
_chem_comp.id                                    LI7 
_chem_comp.name                                  (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-07 
_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                        238.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LI7 
_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        1YXX 
_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 
LI7 C4  C4  C 0 1 Y N N 73.977 36.320 2.649  -3.004 1.578  0.243  C4  LI7 1  
LI7 C5  C5  C 0 1 Y N N 73.770 36.852 1.379  -2.208 0.450  0.068  C5  LI7 2  
LI7 C6  C6  C 0 1 Y N N 73.365 38.240 1.102  -2.795 -0.805 -0.145 C6  LI7 3  
LI7 C8  C8  C 0 1 N N N 73.527 37.320 -0.920 -0.574 -1.215 -0.204 C8  LI7 4  
LI7 C13 C13 C 0 1 Y N N 74.872 31.776 -1.922 3.735  1.161  -0.664 C13 LI7 5  
LI7 C15 C15 C 0 1 Y N N 73.961 33.455 -3.408 3.262  -0.737 0.749  C15 LI7 6  
LI7 O18 O18 O 0 1 N N N 73.478 37.238 -2.210 0.485  -1.807 -0.296 O18 LI7 7  
LI7 C9  C9  C 0 1 N N N 73.879 36.220 0.058  -0.744 0.239  0.033  C9  LI7 8  
LI7 N7  N7  N 0 1 N N N 73.224 38.485 -0.277 -1.798 -1.762 -0.297 N7  LI7 9  
LI7 C3  C3  C 0 1 Y N N 73.788 37.174 3.732  -4.378 1.457  0.218  C3  LI7 10 
LI7 C2  C2  C 0 1 Y N N 73.404 38.515 3.530  -4.962 0.218  0.014  C2  LI7 11 
LI7 C1  C1  C 0 1 Y N N 73.195 39.050 2.241  -4.182 -0.906 -0.166 C1  LI7 12 
LI7 N10 N10 N 0 1 N N N 74.301 34.922 -0.034 0.197  1.140  0.184  N10 LI7 13 
LI7 C11 C11 C 0 1 Y N N 74.400 34.040 -1.117 1.503  0.774  0.129  C11 LI7 14 
LI7 C12 C12 C 0 1 Y N N 74.838 32.722 -0.878 2.417  1.536  -0.612 C12 LI7 15 
LI7 C14 C14 C 0 1 Y N N 74.422 32.163 -3.196 4.165  0.027  0.017  C14 LI7 16 
LI7 O17 O17 O 0 1 N N N 74.395 31.352 -4.230 5.471  -0.340 -0.038 O17 LI7 17 
LI7 C16 C16 C 0 1 Y N N 73.935 34.391 -2.384 1.943  -0.369 0.813  C16 LI7 18 
LI7 H4  H4  H 0 1 N N N 74.277 35.268 2.790  -2.547 2.544  0.402  H4  LI7 19 
LI7 H13 H13 H 0 1 N N N 75.243 30.752 -1.745 4.440  1.747  -1.234 H13 LI7 20 
LI7 H15 H15 H 0 1 N N N 73.607 33.744 -4.412 3.602  -1.617 1.275  H15 LI7 21 
LI7 HN7 HN7 H 0 1 N N N 72.949 39.355 -0.731 -1.964 -2.705 -0.452 HN7 LI7 22 
LI7 H3  H3  H 0 1 N N N 73.943 36.787 4.753  -4.999 2.330  0.358  H3  LI7 23 
LI7 H2  H2  H 0 1 N N N 73.262 39.166 4.408  -6.039 0.131  -0.005 H2  LI7 24 
LI7 H1  H1  H 0 1 N N N 72.897 40.105 2.123  -4.649 -1.867 -0.325 H1  LI7 25 
LI7 H12 H12 H 0 1 N N N 75.157 32.428 0.136  2.084  2.417  -1.141 H12 LI7 26 
LI7 H17 H17 H 0 1 N N N 74.090 31.613 -5.091 5.916  0.101  0.699  H17 LI7 27 
LI7 H16 H16 H 0 1 N N N 73.547 35.405 -2.575 1.243  -0.960 1.386  H16 LI7 28 
# 
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 
LI7 C4  C5  DOUB Y N 1  
LI7 C4  C3  SING Y N 2  
LI7 C4  H4  SING N N 3  
LI7 C5  C6  SING Y N 4  
LI7 C5  C9  SING N N 5  
LI7 C6  N7  SING N N 6  
LI7 C6  C1  DOUB Y N 7  
LI7 C8  O18 DOUB N N 8  
LI7 C8  C9  SING N N 9  
LI7 C8  N7  SING N N 10 
LI7 C13 C12 DOUB Y N 11 
LI7 C13 C14 SING Y N 12 
LI7 C13 H13 SING N N 13 
LI7 C15 C14 DOUB Y N 14 
LI7 C15 C16 SING Y N 15 
LI7 C15 H15 SING N N 16 
LI7 C9  N10 DOUB N Z 17 
LI7 N7  HN7 SING N N 18 
LI7 C3  C2  DOUB Y N 19 
LI7 C3  H3  SING N N 20 
LI7 C2  C1  SING Y N 21 
LI7 C2  H2  SING N N 22 
LI7 C1  H1  SING N N 23 
LI7 N10 C11 SING N N 24 
LI7 C11 C12 SING Y N 25 
LI7 C11 C16 DOUB Y N 26 
LI7 C12 H12 SING N N 27 
LI7 C14 O17 SING N N 28 
LI7 O17 H17 SING N N 29 
LI7 C16 H16 SING N N 30 
# 
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 
LI7 SMILES           ACDLabs              10.04 O=C3C(=N/c1ccc(O)cc1)\c2ccccc2N3                                                                               
LI7 InChI            InChI                1.02b InChI=1/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)/f/h16H/b15-13- 
LI7 InChIKey         InChI                1.02b ZJASRZFZRYISET-NAYRRQENDY                                                                                      
LI7 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)N=C2C(=O)Nc3ccccc23                                                                                 
LI7 SMILES           CACTVS               3.341 Oc1ccc(cc1)N=C2C(=O)Nc3ccccc23                                                                                 
LI7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)/C(=N/c3ccc(cc3)O)/C(=O)N2                                                                          
LI7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=Nc3ccc(cc3)O)C(=O)N2                                                                             
# 
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 
LI7 "SYSTEMATIC NAME" ACDLabs              10.04 (3Z)-3-[(4-hydroxyphenyl)imino]-1,3-dihydro-2H-indol-2-one 
LI7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3Z)-3-(4-hydroxyphenyl)imino-1H-indol-2-one               
# 
