data_X2L
# 
_chem_comp.id                                    X2L 
_chem_comp.name                                  "(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-13 
_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                        266.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X2L 
_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        2X2L 
_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 
X2L CAH  CAH  C 0 1 Y N N -9.569  -23.896 11.024 -2.346 -1.741 -0.779 CAH  X2L 1  
X2L CAO  CAO  C 0 1 Y N N -9.331  -22.563 11.376 -3.698 -1.511 -0.755 CAO  X2L 2  
X2L CAM  CAM  C 0 1 Y N N -10.310 -21.863 12.087 -4.213 -0.447 -0.023 CAM  X2L 3  
X2L OAB  OAB  O 0 1 N N N -10.026 -20.557 12.420 -5.551 -0.225 -0.003 OAB  X2L 4  
X2L CAP  CAP  C 0 1 Y N N -11.524 -22.503 12.411 -3.361 0.391  0.690  CAP  X2L 5  
X2L CAI  CAI  C 0 1 Y N N -11.742 -23.841 12.038 -2.008 0.171  0.674  CAI  X2L 6  
X2L CAQ  CAQ  C 0 1 Y N N -10.760 -24.571 11.337 -1.483 -0.900 -0.063 CAQ  X2L 7  
X2L CAF  CAF  C 0 1 N N N -10.882 -25.919 10.884 -0.037 -1.140 -0.083 CAF  X2L 8  
X2L CAS  CAS  C 0 1 N N N -11.886 -26.907 11.045 0.829  -0.087 -0.147 CAS  X2L 9  
X2L CAU  CAU  C 0 1 Y N N -11.721 -28.244 10.673 2.304  -0.125 -0.019 CAU  X2L 10 
X2L CAK  CAK  C 0 1 Y N N -10.667 -28.952 10.097 3.215  -1.154 0.189  CAK  X2L 11 
X2L CAN  CAN  C 0 1 Y N N -10.806 -30.317 9.855  4.569  -0.868 0.265  CAN  X2L 12 
X2L CAG  CAG  C 0 1 Y N N -11.962 -31.021 10.159 5.009  0.445  0.132  CAG  X2L 13 
X2L CAJ  CAJ  C 0 1 Y N N -13.012 -30.317 10.740 4.108  1.469  -0.075 CAJ  X2L 14 
X2L CAT  CAT  C 0 1 Y N N -12.903 -28.938 10.997 2.746  1.198  -0.153 CAT  X2L 15 
X2L CAA  CAA  C 0 1 N N N -10.672 -19.911 13.588 -6.013 0.886  0.769  CAA  X2L 16 
X2L NAL  NAL  N 0 1 N N N -13.761 -28.074 11.555 1.647  2.030  -0.353 NAL  X2L 17 
X2L CAR  CAR  C 0 1 N N N -13.193 -26.861 11.562 0.500  1.332  -0.365 CAR  X2L 18 
X2L NAB  NAB  N 0 1 N N N -9.780  -30.963 9.306  5.493  -1.898 0.475  NAB  X2L 19 
X2L OAA  OAA  O 0 1 N N N -13.774 -25.894 12.010 -0.617 1.791  -0.525 OAA  X2L 20 
X2L HAH  HAH  H 0 1 N N N -8.800  -24.431 10.486 -1.948 -2.570 -1.344 HAH  X2L 21 
X2L HAO  HAO  H 0 1 N N N -8.404  -22.082 11.102 -4.364 -2.158 -1.306 HAO  X2L 22 
X2L HAP  HAP  H 0 1 N N N -12.290 -21.963 12.948 -3.767 1.215  1.257  HAP  X2L 23 
X2L HAA1 HAA1 H 0 0 N N N -10.832 -20.658 14.379 -7.099 0.950  0.699  HAA1 X2L 24 
X2L HAA2 HAA2 H 0 0 N N N -10.023 -19.108 13.968 -5.724 0.749  1.811  HAA2 X2L 25 
X2L HAA3 HAA3 H 0 0 N N N -11.640 -19.487 13.283 -5.570 1.804  0.386  HAA3 X2L 26 
X2L HAI  HAI  H 0 1 N N N -12.677 -24.318 12.293 -1.347 0.823  1.227  HAI  X2L 27 
X2L HAF  HAF  H 0 1 N N N -10.038 -26.255 10.300 0.343  -2.151 -0.048 HAF  X2L 28 
X2L HAK  HAK  H 0 1 N N N -9.748  -28.445 9.840  2.869  -2.172 0.292  HAK  X2L 29 
X2L HAG  HAG  H 0 1 N N N -12.044 -32.078 9.952  6.064  0.665  0.192  HAG  X2L 30 
X2L HAB1 HAB1 H 0 0 N N N -9.967  -31.125 8.337  5.185  -2.813 0.568  HAB1 X2L 31 
X2L HAB2 HAB2 H 0 0 N N N -8.951  -30.411 9.397  6.440  -1.697 0.528  HAB2 X2L 32 
X2L HAJ  HAJ  H 0 1 N N N -13.923 -30.836 10.997 4.461  2.484  -0.177 HAJ  X2L 33 
X2L HAL  HAL  H 0 1 N N N -14.670 -28.297 11.906 1.704  2.991  -0.472 HAL  X2L 34 
# 
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 
X2L CAH CAO  SING Y N 1  
X2L CAH CAQ  DOUB Y N 2  
X2L CAO CAM  DOUB Y N 3  
X2L CAM OAB  SING N N 4  
X2L CAM CAP  SING Y N 5  
X2L OAB CAA  SING N N 6  
X2L CAP CAI  DOUB Y N 7  
X2L CAI CAQ  SING Y N 8  
X2L CAQ CAF  SING N N 9  
X2L CAF CAS  DOUB N N 10 
X2L CAS CAU  SING N N 11 
X2L CAS CAR  SING N N 12 
X2L CAU CAK  SING Y N 13 
X2L CAU CAT  DOUB Y Z 14 
X2L CAK CAN  DOUB Y N 15 
X2L CAN CAG  SING Y N 16 
X2L CAN NAB  SING N N 17 
X2L CAG CAJ  DOUB Y N 18 
X2L CAJ CAT  SING Y N 19 
X2L CAT NAL  SING N N 20 
X2L NAL CAR  SING N N 21 
X2L CAR OAA  DOUB N N 22 
X2L CAH HAH  SING N N 23 
X2L CAO HAO  SING N N 24 
X2L CAP HAP  SING N N 25 
X2L CAA HAA1 SING N N 26 
X2L CAA HAA2 SING N N 27 
X2L CAA HAA3 SING N N 28 
X2L CAI HAI  SING N N 29 
X2L CAF HAF  SING N N 30 
X2L CAK HAK  SING N N 31 
X2L CAG HAG  SING N N 32 
X2L NAB HAB1 SING N N 33 
X2L NAB HAB2 SING N N 34 
X2L CAJ HAJ  SING N N 35 
X2L NAL HAL  SING N N 36 
# 
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 
X2L SMILES           ACDLabs              10.04 "O=C2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3"                                                                             
X2L SMILES_CANONICAL CACTVS               3.352 "COc1ccc(cc1)\C=C\2C(=O)Nc3ccc(N)cc\23"                                                                            
X2L SMILES           CACTVS               3.352 "COc1ccc(cc1)C=C2C(=O)Nc3ccc(N)cc23"                                                                               
X2L SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N"                                                                              
X2L SMILES           "OpenEye OEToolkits" 1.6.1 "COc1ccc(cc1)C=C2c3cc(ccc3NC2=O)N"                                                                                 
X2L InChI            InChI                1.03  "InChI=1S/C16H14N2O2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,17H2,1H3,(H,18,19)/b14-8-" 
X2L InChIKey         InChI                1.03  DYCBCUFDDRQCID-ZSOIEALJSA-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 
X2L "SYSTEMATIC NAME" ACDLabs              10.04 "(3Z)-5-amino-3-[(4-methoxyphenyl)methylidene]-1,3-dihydro-2H-indol-2-one" 
X2L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3Z)-5-amino-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one"             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X2L "Create component"     2010-01-13 EBI  
X2L "Modify aromatic_flag" 2011-06-04 RCSB 
X2L "Modify descriptor"    2011-06-04 RCSB 
# 
