data_340 # _chem_comp.id 340 _chem_comp.name "5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DIONE" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-12 _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 311.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 340 _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 1KBO _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 340 C1 C1 C 0 1 N N N -47.065 -55.023 -41.664 1.003 0.129 3.690 C1 340 1 340 C2 C2 C 0 1 N N N -47.172 -53.534 -41.412 -0.451 0.179 3.492 C2 340 2 340 C3 C3 C 0 1 Y N N -46.650 -52.616 -42.335 -1.020 0.005 2.146 C3 340 3 340 C4 C4 C 0 1 Y N N -46.003 -53.082 -43.539 -0.173 -0.206 1.066 C4 340 4 340 C5 C5 C 0 1 N N N -45.879 -54.451 -43.810 1.287 -0.249 1.279 C5 340 5 340 C6 C6 C 0 1 N N N -46.436 -55.484 -42.827 1.833 -0.075 2.649 C6 340 6 340 N7 N7 N 0 1 Y N N -46.620 -51.198 -42.330 -2.300 0.002 1.670 N7 340 7 340 C8 C8 C 0 1 Y N N -45.969 -50.762 -43.509 -2.275 -0.203 0.330 C8 340 8 340 C9 C9 C 0 1 Y N N -45.645 -51.871 -44.153 -0.988 -0.336 -0.074 C9 340 9 340 O10 O10 O 0 1 N N N -45.341 -54.869 -44.807 2.036 -0.429 0.341 O10 340 10 340 O11 O11 O 0 1 N N N -47.732 -53.173 -40.370 -1.187 0.365 4.443 O11 340 11 340 C12 C12 C 0 1 N N N -47.149 -50.234 -41.320 -3.507 0.193 2.478 C12 340 12 340 C19 C19 C 0 1 N N N -44.931 -51.779 -45.470 -0.517 -0.577 -1.485 C19 340 13 340 O20 O20 O 0 1 N N N -45.455 -51.841 -46.794 -0.296 0.675 -2.134 O20 340 14 340 C24 C24 C 0 1 Y N N -46.136 -52.912 -47.467 0.124 0.395 -3.395 C24 340 15 340 C25 C25 C 0 1 Y N N -46.541 -54.311 -47.618 0.422 1.427 -4.274 C25 340 16 340 C26 C26 C 0 1 Y N N -47.363 -54.724 -48.727 0.849 1.140 -5.556 C26 340 17 340 C27 C27 C 0 1 Y N N -47.794 -53.751 -49.702 0.981 -0.174 -5.963 C27 340 18 340 C28 C28 C 0 1 Y N N -47.399 -52.363 -49.557 0.685 -1.204 -5.090 C28 340 19 340 C29 C29 C 0 1 Y N N -46.577 -51.950 -48.448 0.263 -0.922 -3.805 C29 340 20 340 C37 C37 C 0 1 N N N -45.741 -49.283 -43.857 -3.485 -0.273 -0.565 C37 340 21 340 O44 O44 O 0 1 N N N -46.263 -56.837 -43.175 3.171 -0.118 2.851 O44 340 22 340 C45 C45 C 0 1 N N N -46.747 -57.873 -42.315 3.391 0.202 4.226 C45 340 23 340 H11 1H1 H 0 1 N N N -47.456 -55.794 -40.980 1.412 0.258 4.681 H11 340 24 340 H121 1H12 H 0 0 N N N -47.125 -49.119 -41.316 -3.750 1.254 2.523 H121 340 25 340 H122 2H12 H 0 0 N N N -48.224 -50.502 -41.196 -4.337 -0.350 2.026 H122 340 26 340 H123 3H12 H 0 0 N N N -46.681 -50.538 -40.354 -3.333 -0.182 3.486 H123 340 27 340 H191 1H19 H 0 0 N N N -44.359 -50.822 -45.426 0.412 -1.146 -1.465 H191 340 28 340 H192 2H19 H 0 0 N N N -44.142 -52.566 -45.430 -1.276 -1.140 -2.030 H192 340 29 340 H251 1H25 H 0 0 N N N -46.220 -55.068 -46.882 0.319 2.454 -3.956 H251 340 30 340 H261 1H26 H 0 0 N N N -47.661 -55.781 -48.829 1.081 1.943 -6.240 H261 340 31 340 H271 1H27 H 0 0 N N N -48.421 -54.066 -50.552 1.315 -0.396 -6.966 H271 340 32 340 H281 1H28 H 0 0 N N N -47.727 -51.614 -50.297 0.788 -2.230 -5.411 H281 340 33 340 H291 1H29 H 0 0 N N N -46.283 -50.891 -48.349 0.031 -1.727 -3.123 H291 340 34 340 H371 1H37 H 0 0 N N N -45.228 -48.939 -44.785 -3.721 0.723 -0.936 H371 340 35 340 H372 2H37 H 0 0 N N N -46.735 -48.779 -43.823 -3.276 -0.934 -1.406 H372 340 36 340 H373 3H37 H 0 0 N N N -45.206 -48.820 -42.994 -4.333 -0.661 -0.000 H373 340 37 340 H451 1H45 H 0 0 N N N -46.610 -58.944 -42.590 4.460 0.180 4.438 H451 340 38 340 H452 2H45 H 0 0 N N N -46.315 -57.714 -41.299 2.999 1.198 4.434 H452 340 39 340 H453 3H45 H 0 0 N N N -47.831 -57.695 -42.128 2.881 -0.526 4.856 H453 340 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 340 C1 C2 SING N N 1 340 C1 C6 DOUB N N 2 340 C1 H11 SING N N 3 340 C2 C3 SING N N 4 340 C2 O11 DOUB N N 5 340 C3 C4 DOUB Y N 6 340 C3 N7 SING Y N 7 340 C4 C5 SING N N 8 340 C4 C9 SING Y N 9 340 C5 C6 SING N N 10 340 C5 O10 DOUB N N 11 340 C6 O44 SING N N 12 340 N7 C8 SING Y N 13 340 N7 C12 SING N N 14 340 C8 C9 DOUB Y N 15 340 C8 C37 SING N N 16 340 C9 C19 SING N N 17 340 C12 H121 SING N N 18 340 C12 H122 SING N N 19 340 C12 H123 SING N N 20 340 C19 O20 SING N N 21 340 C19 H191 SING N N 22 340 C19 H192 SING N N 23 340 O20 C24 SING N N 24 340 C24 C25 DOUB Y N 25 340 C24 C29 SING Y N 26 340 C25 C26 SING Y N 27 340 C25 H251 SING N N 28 340 C26 C27 DOUB Y N 29 340 C26 H261 SING N N 30 340 C27 C28 SING Y N 31 340 C27 H271 SING N N 32 340 C28 C29 DOUB Y N 33 340 C28 H281 SING N N 34 340 C29 H291 SING N N 35 340 C37 H371 SING N N 36 340 C37 H372 SING N N 37 340 C37 H373 SING N N 38 340 O44 C45 SING N N 39 340 C45 H451 SING N N 40 340 C45 H452 SING N N 41 340 C45 H453 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 340 SMILES ACDLabs 10.04 "O=C1c2c(C(=O)C(OC)=C1)c(c(n2C)C)COc3ccccc3" 340 SMILES_CANONICAL CACTVS 3.341 "COC1=CC(=O)c2n(C)c(C)c(COc3ccccc3)c2C1=O" 340 SMILES CACTVS 3.341 "COC1=CC(=O)c2n(C)c(C)c(COc3ccccc3)c2C1=O" 340 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccccc3" 340 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccccc3" 340 InChI InChI 1.03 "InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3" 340 InChIKey InChI 1.03 JRPJCFILHCLEJI-UHFFFAOYSA-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 340 "SYSTEMATIC NAME" ACDLabs 10.04 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-1H-indole-4,7-dione" 340 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 340 "Create component" 2001-11-12 RCSB 340 "Modify descriptor" 2011-06-04 RCSB #