data_CWJ # _chem_comp.id CWJ _chem_comp.name 5-methoxy-2-methyl-1H-indole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-05 _chem_comp.pdbx_modified_date 2017-12-22 _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 161.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWJ _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 6B7B _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 CWJ C1 C1 C 0 1 Y N N -29.215 11.788 34.949 0.734 -0.781 -0.001 C1 CWJ 1 CWJ C2 C2 C 0 1 Y N N -28.372 11.114 34.090 0.562 0.615 -0.000 C2 CWJ 2 CWJ C12 C3 C 0 1 N N N -24.174 11.152 34.697 -4.164 -0.079 0.000 C12 CWJ 3 CWJ C10 C4 C 0 1 N N N -31.828 10.737 32.660 4.276 0.297 -0.001 C10 CWJ 4 CWJ C4 C5 C 0 1 Y N N -28.735 12.436 36.086 -0.383 -1.609 -0.002 C4 CWJ 5 CWJ C5 C6 C 0 1 Y N N -26.998 11.045 34.314 -0.724 1.160 0.001 C5 CWJ 6 CWJ C6 C7 C 0 1 Y N N -29.310 10.586 33.032 1.910 1.190 -0.000 C6 CWJ 7 CWJ C7 C8 C 0 1 Y N N -30.537 11.001 33.389 2.775 0.163 -0.001 C7 CWJ 8 CWJ C8 C9 C 0 1 Y N N -27.355 12.375 36.323 -1.646 -1.061 -0.001 C8 CWJ 9 CWJ C9 C10 C 0 1 Y N N -26.487 11.689 35.451 -1.820 0.320 0.000 C9 CWJ 10 CWJ N3 N1 N 0 1 Y N N -30.478 11.693 34.493 2.092 -1.022 0.004 N3 CWJ 11 CWJ O11 O1 O 0 1 N N N -25.105 11.625 35.685 -3.075 0.845 0.001 O11 CWJ 12 CWJ H1 H1 H 0 1 N N N -23.153 11.193 35.105 -5.106 0.470 0.001 H1 CWJ 13 CWJ H2 H2 H 0 1 N N N -24.420 10.114 34.429 -4.109 -0.705 -0.890 H2 CWJ 14 CWJ H3 H3 H 0 1 N N N -24.236 11.787 33.801 -4.109 -0.706 0.890 H3 CWJ 15 CWJ H4 H4 H 0 1 N N N -32.276 9.804 33.033 4.638 0.328 1.026 H4 CWJ 16 CWJ H5 H5 H 0 1 N N N -32.523 11.572 32.831 4.716 -0.557 -0.516 H5 CWJ 17 CWJ H6 H6 H 0 1 N N N -31.628 10.642 31.583 4.559 1.216 -0.514 H6 CWJ 18 CWJ H7 H7 H 0 1 N N N -29.398 12.963 36.756 -0.260 -2.682 -0.003 H7 CWJ 19 CWJ H8 H8 H 0 1 N N N -26.348 10.513 33.635 -0.860 2.231 0.002 H8 CWJ 20 CWJ H9 H9 H 0 1 N N N -29.049 9.996 32.166 2.160 2.240 -0.003 H9 CWJ 21 CWJ H10 H10 H 0 1 N N N -26.947 12.865 37.195 -2.510 -1.709 -0.002 H10 CWJ 22 CWJ H11 H11 H 0 1 N N N -31.271 12.102 34.944 2.502 -1.902 0.008 H11 CWJ 23 # 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 CWJ C10 C7 SING N N 1 CWJ C6 C7 DOUB Y N 2 CWJ C6 C2 SING Y N 3 CWJ C7 N3 SING Y N 4 CWJ C2 C5 DOUB Y N 5 CWJ C2 C1 SING Y N 6 CWJ C5 C9 SING Y N 7 CWJ N3 C1 SING Y N 8 CWJ C12 O11 SING N N 9 CWJ C1 C4 DOUB Y N 10 CWJ C9 O11 SING N N 11 CWJ C9 C8 DOUB Y N 12 CWJ C4 C8 SING Y N 13 CWJ C12 H1 SING N N 14 CWJ C12 H2 SING N N 15 CWJ C12 H3 SING N N 16 CWJ C10 H4 SING N N 17 CWJ C10 H5 SING N N 18 CWJ C10 H6 SING N N 19 CWJ C4 H7 SING N N 20 CWJ C5 H8 SING N N 21 CWJ C6 H9 SING N N 22 CWJ C8 H10 SING N N 23 CWJ N3 H11 SING N N 24 # 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 CWJ SMILES ACDLabs 12.01 "c12ccc(cc1cc(C)n2)OC" CWJ InChI InChI 1.03 "InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3" CWJ InChIKey InChI 1.03 VSWGLJOQFUMFOQ-UHFFFAOYSA-N CWJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2[nH]c(C)cc2c1" CWJ SMILES CACTVS 3.385 "COc1ccc2[nH]c(C)cc2c1" CWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2cc(ccc2[nH]1)OC" CWJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2cc(ccc2[nH]1)OC" # 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 CWJ "SYSTEMATIC NAME" ACDLabs 12.01 5-methoxy-2-methyl-1H-indole CWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-methoxy-2-methyl-1~{H}-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 CWJ "Create component" 2017-10-05 RCSB CWJ "Initial release" 2017-12-27 RCSB #