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                    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                     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 InChI            InChI                1.02b InChI=1/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                1.02b JRPJCFILHCLEJI-UHFFFAOYAK                                                                                
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                                                                 
# 
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     
# 
