data_9UL # _chem_comp.id 9UL _chem_comp.name "(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-06 _chem_comp.pdbx_modified_date 2018-12-14 _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 198.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6ADU _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 9UL C10 C1 C 0 1 Y N N -18.743 41.495 -11.565 2.084 -0.891 0.001 C10 9UL 1 9UL C11 C2 C 0 1 Y N N -18.841 42.047 -12.828 1.162 0.177 -0.018 C11 9UL 2 9UL C12 C3 C 0 1 Y N N -18.206 43.285 -13.093 1.610 1.491 -0.001 C12 9UL 3 9UL C13 C4 C 0 1 Y N N -17.474 43.941 -12.088 2.964 1.750 0.033 C13 9UL 4 9UL C14 C5 C 0 1 Y N N -17.358 43.361 -10.804 3.878 0.705 0.051 C14 9UL 5 9UL C15 C6 C 0 1 Y N N -17.970 42.158 -10.549 3.453 -0.603 0.041 C15 9UL 6 9UL C01 C7 C 0 1 N N N -21.963 39.707 -14.941 -2.744 -1.922 0.124 C01 9UL 7 9UL N02 N1 N 0 1 N N N -20.945 40.623 -15.523 -2.588 -0.472 -0.007 N02 9UL 8 9UL C03 C8 C 0 1 N N N -20.916 41.010 -17.102 -3.704 0.480 -0.068 C03 9UL 9 9UL C04 C9 C 0 1 N N N -19.966 41.920 -17.307 -3.085 1.862 0.235 C04 9UL 10 9UL C05 C10 C 0 1 N N N -19.217 42.129 -15.968 -1.617 1.654 -0.205 C05 9UL 11 9UL C06 C11 C 0 1 N N N -19.971 41.262 -14.859 -1.403 0.161 -0.082 C06 9UL 12 9UL C07 C12 C 0 1 N N N -19.605 41.142 -13.572 -0.169 -0.462 -0.054 C07 9UL 13 9UL C08 C13 C 0 1 N N N -19.917 40.094 -12.728 0.096 -1.855 -0.053 C08 9UL 14 9UL N09 N2 N 0 1 N N N -19.414 40.307 -11.520 1.387 -2.052 -0.022 N09 9UL 15 9UL H1 H1 H 0 1 N N N -18.285 43.728 -14.075 0.902 2.307 -0.016 H1 9UL 16 9UL H2 H2 H 0 1 N N N -17.000 44.889 -12.297 3.316 2.771 0.046 H2 9UL 17 9UL H3 H3 H 0 1 N N N -16.793 43.859 -10.030 4.936 0.922 0.078 H3 9UL 18 9UL H4 H4 H 0 1 N N N -17.870 41.704 -9.574 4.175 -1.406 0.061 H4 9UL 19 9UL H5 H5 H 0 1 N N N -21.783 39.596 -13.862 -2.185 -2.271 0.992 H5 9UL 20 9UL H6 H6 H 0 1 N N N -22.968 40.125 -15.104 -3.799 -2.164 0.251 H6 9UL 21 9UL H7 H7 H 0 1 N N N -21.892 38.723 -15.428 -2.365 -2.411 -0.773 H7 9UL 22 9UL H8 H8 H 0 1 N N N -21.892 41.422 -17.399 -4.149 0.476 -1.063 H8 9UL 23 9UL H9 H9 H 0 1 N N N -19.265 41.563 -18.076 -3.562 2.642 -0.358 H9 9UL 24 9UL H10 H10 H 0 1 N N N -18.174 41.792 -16.064 -1.478 1.979 -1.236 H10 9UL 25 9UL H11 H11 H 0 1 N N N -20.490 39.224 -13.012 -0.653 -2.632 -0.075 H11 9UL 26 9UL H13 H13 H 0 1 N N N -19.234 43.193 -15.689 -0.940 2.190 0.460 H13 9UL 27 9UL H14 H14 H 0 1 N N N -20.419 42.867 -17.635 -3.144 2.092 1.299 H14 9UL 28 9UL H15 H15 H 0 1 N N N -20.701 40.111 -17.698 -4.455 0.229 0.682 H15 9UL 29 # 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 9UL C04 C03 SING N N 1 9UL C04 C05 SING N N 2 9UL C03 N02 SING N N 3 9UL C05 C06 SING N N 4 9UL N02 C01 SING N N 5 9UL N02 C06 SING N N 6 9UL C06 C07 DOUB N Z 7 9UL C07 C11 SING N N 8 9UL C07 C08 SING N N 9 9UL C12 C11 SING Y N 10 9UL C12 C13 DOUB Y N 11 9UL C11 C10 DOUB Y N 12 9UL C08 N09 DOUB N N 13 9UL C13 C14 SING Y N 14 9UL C10 N09 SING N N 15 9UL C10 C15 SING Y N 16 9UL C14 C15 DOUB Y N 17 9UL C12 H1 SING N N 18 9UL C13 H2 SING N N 19 9UL C14 H3 SING N N 20 9UL C15 H4 SING N N 21 9UL C01 H5 SING N N 22 9UL C01 H6 SING N N 23 9UL C01 H7 SING N N 24 9UL C03 H8 SING N N 25 9UL C04 H9 SING N N 26 9UL C05 H10 SING N N 27 9UL C08 H11 SING N N 28 9UL C05 H13 SING N N 29 9UL C04 H14 SING N N 30 9UL C03 H15 SING N N 31 # 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 9UL InChI InChI 1.03 "InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+" 9UL InChIKey InChI 1.03 HNNADWWHLOZSTI-ACCUITESSA-N 9UL SMILES_CANONICAL CACTVS 3.385 CN\1CCCC\1=C\2C=Nc3ccccc\23 9UL SMILES CACTVS 3.385 CN1CCCC1=C2C=Nc3ccccc23 9UL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN\1CCC/C1=C\2/C=Nc3c2cccc3 9UL SMILES "OpenEye OEToolkits" 2.0.6 CN1CCCC1=C2C=Nc3c2cccc3 # 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 9UL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9UL "Create component" 2018-08-06 RCSB 9UL "Initial release" 2018-12-19 RCSB #