data_IC1
# 
_chem_comp.id                                    IC1 
_chem_comp.name                                  3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         IC261 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-25 
_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                        311.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IC1 
_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        1EH4 
_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 
IC1 N1     N1     N 0 1 N N N -19.934 74.521 14.405 -0.574 -0.124 -3.913 N1     IC1 1  
IC1 C2     C2     C 0 1 N N N -20.957 74.760 13.542 -1.446 -0.671 -3.048 C2     IC1 2  
IC1 O2     O2     O 0 1 N N N -21.981 74.081 13.503 -2.469 -1.263 -3.341 O2     IC1 3  
IC1 C3     C3     C 0 1 N N N -20.719 75.815 12.736 -0.948 -0.428 -1.687 C3     IC1 4  
IC1 C4     C4     C 0 1 Y N N -18.627 77.354 12.705 1.250  0.842  -0.980 C4     IC1 5  
IC1 C5     C5     C 0 1 Y N N -17.408 77.535 13.312 2.354  1.512  -1.465 C5     IC1 6  
IC1 C6     C6     C 0 1 Y N N -16.963 76.705 14.330 2.529  1.667  -2.830 C6     IC1 7  
IC1 C7     C7     C 0 1 Y N N -17.724 75.657 14.784 1.606  1.156  -3.719 C7     IC1 8  
IC1 C8     C8     C 0 1 Y N N -18.962 75.468 14.173 0.487  0.477  -3.250 C8     IC1 9  
IC1 C9     C9     C 0 1 Y N N -19.425 76.307 13.126 0.310  0.329  -1.868 C9     IC1 10 
IC1 C10    C10    C 0 1 N N N -21.655 76.143 11.806 -1.530 -0.816 -0.500 C10    IC1 11 
IC1 "C1'"  "C1'"  C 0 1 Y N N -21.500 77.264 10.811 -0.909 -0.495 0.731  "C1'"  IC1 12 
IC1 "C2'"  "C2'"  C 0 1 Y N N -22.498 78.282 10.732 -1.585 0.295  1.681  "C2'"  IC1 13 
IC1 "C3'"  "C3'"  C 0 1 Y N N -22.418 79.316 9.779  -0.970 0.603  2.880  "C3'"  IC1 14 
IC1 "C4'"  "C4'"  C 0 1 Y N N -21.323 79.334 8.880  0.310  0.136  3.149  "C4'"  IC1 15 
IC1 "C5'"  "C5'"  C 0 1 Y N N -20.365 78.321 8.965  0.987  -0.639 2.216  "C5'"  IC1 16 
IC1 "C6'"  "C6'"  C 0 1 Y N N -20.433 77.288 9.904  0.388  -0.963 1.014  "C6'"  IC1 17 
IC1 "O2'"  "O2'"  O 0 1 N N N -23.582 78.331 11.562 -2.835 0.752  1.421  "O2'"  IC1 18 
IC1 "O4'"  "O4'"  O 0 1 N N N -21.205 80.320 7.938  0.906  0.445  4.329  "O4'"  IC1 19 
IC1 "O6'"  "O6'"  O 0 1 N N N -19.466 76.318 9.942  1.049  -1.725 0.107  "O6'"  IC1 20 
IC1 C11    C11    C 0 1 N N N -24.796 77.727 11.208 -3.243 1.512  2.560  C11    IC1 21 
IC1 C12    C12    C 0 1 N N N -20.251 80.244 6.908  2.196  -0.168 4.313  C12    IC1 22 
IC1 C13    C13    C 0 1 N N N -18.244 76.483 9.273  2.321  -2.037 0.679  C13    IC1 23 
IC1 HN1    HN1    H 0 1 N N N -19.901 73.771 15.096 -0.674 -0.148 -4.878 HN1    IC1 24 
IC1 H41    1H4    H 0 1 N N N -18.956 78.032 11.900 1.113  0.721  0.083  H41    IC1 25 
IC1 H51    1H5    H 0 1 N N N -16.769 78.368 12.973 3.084  1.917  -0.778 H51    IC1 26 
IC1 H61    1H6    H 0 1 N N N -15.977 76.883 14.791 3.396  2.193  -3.202 H61    IC1 27 
IC1 H71    1H7    H 0 1 N N N -17.360 75.003 15.594 1.754  1.282  -4.782 H71    IC1 28 
IC1 H101   1H10   H 0 0 N N N -22.546 75.495 11.859 -2.460 -1.365 -0.508 H101   IC1 29 
IC1 "H3'1" "1H3'" H 0 0 N N N -23.197 80.095 9.737  -1.486 1.209  3.610  "H3'1" IC1 30 
IC1 "H5'1" "1H5'" H 0 0 N N N -19.517 78.337 8.259  1.983  -0.997 2.435  "H5'1" IC1 31 
IC1 H111   1H11   H 0 0 N N N -25.680 77.767 11.885 -4.248 1.902  2.396  H111   IC1 32 
IC1 H112   2H11   H 0 0 N N N -25.104 78.128 10.214 -3.241 0.872  3.443  H112   IC1 33 
IC1 H113   3H11   H 0 0 N N N -24.592 76.657 10.969 -2.552 2.341  2.711  H113   IC1 34 
IC1 H121   1H12   H 0 0 N N N -20.154 81.047 6.140  2.715  0.053  5.245  H121   IC1 35 
IC1 H122   2H12   H 0 0 N N N -19.250 80.097 7.377  2.084  -1.247 4.207  H122   IC1 36 
IC1 H123   3H12   H 0 0 N N N -20.399 79.276 6.374  2.773  0.221  3.474  H123   IC1 37 
IC1 H131   1H13   H 0 0 N N N -17.457 75.693 9.303  2.892  -2.651 -0.017 H131   IC1 38 
IC1 H132   2H13   H 0 0 N N N -18.464 76.708 8.203  2.866  -1.114 0.880  H132   IC1 39 
IC1 H133   3H13   H 0 0 N N N -17.787 77.439 9.620  2.176  -2.583 1.611  H133   IC1 40 
# 
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 
IC1 N1    C2     SING N N 1  
IC1 N1    C8     SING N N 2  
IC1 N1    HN1    SING N N 3  
IC1 C2    O2     DOUB N N 4  
IC1 C2    C3     SING N N 5  
IC1 C3    C9     SING N N 6  
IC1 C3    C10    DOUB N E 7  
IC1 C4    C5     DOUB Y N 8  
IC1 C4    C9     SING Y N 9  
IC1 C4    H41    SING N N 10 
IC1 C5    C6     SING Y N 11 
IC1 C5    H51    SING N N 12 
IC1 C6    C7     DOUB Y N 13 
IC1 C6    H61    SING N N 14 
IC1 C7    C8     SING Y N 15 
IC1 C7    H71    SING N N 16 
IC1 C8    C9     DOUB Y N 17 
IC1 C10   "C1'"  SING N N 18 
IC1 C10   H101   SING N N 19 
IC1 "C1'" "C2'"  SING Y N 20 
IC1 "C1'" "C6'"  DOUB Y N 21 
IC1 "C2'" "C3'"  DOUB Y N 22 
IC1 "C2'" "O2'"  SING N N 23 
IC1 "C3'" "C4'"  SING Y N 24 
IC1 "C3'" "H3'1" SING N N 25 
IC1 "C4'" "C5'"  DOUB Y N 26 
IC1 "C4'" "O4'"  SING N N 27 
IC1 "C5'" "C6'"  SING Y N 28 
IC1 "C5'" "H5'1" SING N N 29 
IC1 "C6'" "O6'"  SING N N 30 
IC1 "O2'" C11    SING N N 31 
IC1 "O4'" C12    SING N N 32 
IC1 "O6'" C13    SING N N 33 
IC1 C11   H111   SING N N 34 
IC1 C11   H112   SING N N 35 
IC1 C11   H113   SING N N 36 
IC1 C12   H121   SING N N 37 
IC1 C12   H122   SING N N 38 
IC1 C12   H123   SING N N 39 
IC1 C13   H131   SING N N 40 
IC1 C13   H132   SING N N 41 
IC1 C13   H133   SING N N 42 
# 
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 
IC1 SMILES           ACDLabs              10.04 O=C2C(\c1ccccc1N2)=C\c3c(OC)cc(OC)cc3OC                                                                                       
IC1 InChI            InChI                1.02b InChI=1/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+/f/h19H 
IC1 InChIKey         InChI                1.02b JBJYTZXCZDNOJW-AJOLOWEQDI                                                                                                     
IC1 SMILES_CANONICAL CACTVS               3.341 COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1                                                                                     
IC1 SMILES           CACTVS               3.341 COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1                                                                                       
IC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(c(c(c1)OC)\C=C\2/c3ccccc3NC2=O)OC                                                                                      
IC1 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(c(c(c1)OC)C=C2c3ccccc3NC2=O)OC                                                                                         
# 
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 
IC1 "SYSTEMATIC NAME" ACDLabs              10.04 (3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-dihydro-2H-indol-2-one 
IC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one             
# 
