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 2020-06-17 _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 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" IC1 InChI InChI 1.03 "InChI=1S/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+" IC1 InChIKey InChI 1.03 JBJYTZXCZDNOJW-JLHYYAGUSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IC1 "Create component" 2000-02-25 RCSB IC1 "Modify descriptor" 2011-06-04 RCSB IC1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IC1 _pdbx_chem_comp_synonyms.name IC261 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##