data_EL # _chem_comp.id EL _chem_comp.name ELLIPTICINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C17 H15 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 247.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EL _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 1Z3F _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 EL C1 C1 C 0 1 Y N N -3.050 15.992 45.149 4.227 -1.323 0.000 C1 EL 1 EL C2 C2 C 0 1 Y N N -3.402 17.113 44.382 4.744 -0.037 -0.001 C2 EL 2 EL C3 C3 C 0 1 Y N N -2.515 18.196 44.269 3.903 1.056 -0.001 C3 EL 3 EL C4 C4 C 0 1 Y N N -1.271 18.121 44.890 2.524 0.875 0.000 C4 EL 4 EL C5 C5 C 0 1 Y N N -0.940 17.009 45.636 2.003 -0.427 0.001 C5 EL 5 EL C6 C6 C 0 1 Y N N -1.795 15.926 45.786 2.862 -1.522 0.000 C6 EL 6 EL N7 N7 N 0 1 Y N N -0.217 18.988 44.981 1.469 1.772 -0.001 N7 EL 7 EL C8 C8 C 0 1 Y N N 0.800 18.483 45.728 0.261 1.095 0.000 C8 EL 8 EL C9 C9 C 0 1 Y N N 0.395 17.235 46.179 0.532 -0.292 0.001 C9 EL 9 EL C10 C10 C 0 1 Y N N 2.049 18.964 46.072 -1.044 1.547 0.000 C10 EL 10 EL C11 C11 C 0 1 N N N 2.463 20.318 45.558 -1.333 3.026 0.000 C11 EL 11 EL C12 C12 C 0 1 Y N N 2.871 18.179 46.884 -2.097 0.627 0.007 C12 EL 12 EL C13 C13 C 0 1 Y N N 2.444 16.915 47.338 -1.824 -0.769 0.000 C13 EL 13 EL C14 C14 C 0 1 Y N N 1.181 16.436 46.980 -0.496 -1.215 0.000 C14 EL 14 EL C15 C15 C 0 1 N N N 0.687 15.083 47.423 -0.192 -2.691 0.001 C15 EL 15 EL C16 C16 C 0 1 Y N N 4.120 18.661 47.274 -3.444 1.039 -0.001 C16 EL 16 EL C17 C17 C 0 1 Y N N 4.927 17.856 48.079 -4.419 0.089 -0.002 C17 EL 17 EL N18 N18 N 1 1 Y N N 4.508 16.637 48.496 -4.136 -1.207 -0.002 N18 EL 18 EL C19 C19 C 0 1 Y N N 3.296 16.159 48.157 -2.906 -1.665 -0.001 C19 EL 19 EL H1 H1 H 0 1 N N N -3.747 15.173 45.252 4.895 -2.172 -0.001 H1 EL 20 EL H2 H2 H 0 1 N N N -4.357 17.143 43.878 5.814 0.109 -0.002 H2 EL 21 EL H3 H3 H 0 1 N N N -2.794 19.075 43.708 4.316 2.054 -0.002 H3 EL 22 EL H6 H6 H 0 1 N N N -1.509 15.064 46.370 2.461 -2.525 0.000 H6 EL 23 EL HN7 HN7 H 0 1 N N N -0.197 19.889 44.548 1.563 2.738 -0.001 HN7 EL 24 EL H111 1H11 H 0 0 N N N 2.564 21.016 46.402 -1.403 3.382 -1.028 H111 EL 25 EL H112 2H11 H 0 0 N N N 3.427 20.233 45.036 -2.276 3.212 0.514 H112 EL 26 EL H113 3H11 H 0 0 N N N 1.700 20.694 44.861 -0.529 3.553 0.513 H113 EL 27 EL H151 1H15 H 0 0 N N N 0.567 14.431 46.546 -0.119 -3.047 1.028 H151 EL 28 EL H152 2H15 H 0 0 N N N 1.415 14.635 48.115 -0.990 -3.226 -0.514 H152 EL 29 EL H153 3H15 H 0 0 N N N -0.282 15.195 47.932 0.754 -2.867 -0.513 H153 EL 30 EL H16 H16 H 0 1 N N N 4.456 19.638 46.959 -3.699 2.089 0.000 H16 EL 31 EL H17 H17 H 0 1 N N N 5.903 18.211 48.375 -5.454 0.400 -0.003 H17 EL 32 EL H18 H18 H 0 1 N N N 5.111 16.081 49.067 -4.868 -1.842 -0.003 H18 EL 33 EL H19 H19 H 0 1 N N N 2.979 15.191 48.516 -2.726 -2.730 -0.002 H19 EL 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 EL C1 C2 DOUB Y N 1 EL C1 C6 SING Y N 2 EL C1 H1 SING N N 3 EL C2 C3 SING Y N 4 EL C2 H2 SING N N 5 EL C3 C4 DOUB Y N 6 EL C3 H3 SING N N 7 EL C4 C5 SING Y N 8 EL C4 N7 SING Y N 9 EL C5 C6 DOUB Y N 10 EL C5 C9 SING Y N 11 EL C6 H6 SING N N 12 EL N7 C8 SING Y N 13 EL N7 HN7 SING N N 14 EL C8 C9 DOUB Y N 15 EL C8 C10 SING Y N 16 EL C9 C14 SING Y N 17 EL C10 C11 SING N N 18 EL C10 C12 DOUB Y N 19 EL C11 H111 SING N N 20 EL C11 H112 SING N N 21 EL C11 H113 SING N N 22 EL C12 C13 SING Y N 23 EL C12 C16 SING Y N 24 EL C13 C14 DOUB Y N 25 EL C13 C19 SING Y N 26 EL C14 C15 SING N N 27 EL C15 H151 SING N N 28 EL C15 H152 SING N N 29 EL C15 H153 SING N N 30 EL C16 C17 DOUB Y N 31 EL C16 H16 SING N N 32 EL C17 N18 SING Y N 33 EL C17 H17 SING N N 34 EL N18 C19 DOUB Y N 35 EL N18 H18 SING N N 36 EL C19 H19 SING N N 37 # 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 EL SMILES ACDLabs 10.04 "c1cccc4c1c2c(c(c3c(c2C)c[nH+]cc3)C)n4" EL SMILES_CANONICAL CACTVS 3.341 "Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14" EL SMILES CACTVS 3.341 "Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14" EL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C" EL SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C" EL InChI InChI 1.03 "InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1" EL InChIKey InChI 1.03 CTSPAMFJBXKSOY-UHFFFAOYSA-O # 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 EL "SYSTEMATIC NAME" ACDLabs 10.04 "5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium" EL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EL "Create component" 1999-07-08 RCSB EL "Modify descriptor" 2011-06-04 RCSB #