data_MHD # _chem_comp.id MHD _chem_comp.name 1-methyl-1H-indol-3-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-04 _chem_comp.pdbx_modified_date 2013-10-25 _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 147.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MHD _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 4LJH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MHD C10 C10 C 0 1 N N N 17.149 16.618 35.272 -1.441 2.589 -0.007 C10 MHD 1 MHD N3 N3 N 0 1 Y N N 16.458 15.342 35.470 -1.067 1.173 0.004 N3 MHD 2 MHD C2 C2 C 0 1 Y N N 16.901 14.145 35.028 -1.952 0.121 0.012 C2 MHD 3 MHD C4 C4 C 0 1 Y N N 15.267 15.203 36.129 0.225 0.695 0.001 C4 MHD 4 MHD C5 C5 C 0 1 Y N N 14.378 16.185 36.792 1.472 1.312 -0.011 C5 MHD 5 MHD C6 C6 C 0 1 Y N N 13.188 15.744 37.412 2.615 0.543 -0.011 C6 MHD 6 MHD C7 C7 C 0 1 Y N N 12.831 14.365 37.400 2.536 -0.843 0.002 C7 MHD 7 MHD C8 C8 C 0 1 Y N N 13.713 13.392 36.738 1.322 -1.469 0.013 C8 MHD 8 MHD C9 C9 C 0 1 Y N N 14.915 13.840 36.125 0.150 -0.709 0.013 C9 MHD 9 MHD C1 C1 C 0 1 Y N N 15.952 13.177 35.424 -1.278 -1.042 0.020 C1 MHD 10 MHD O1 O1 O 0 1 N N N 15.972 11.752 35.193 -1.819 -2.292 0.030 O1 MHD 11 MHD H1 H1 H 0 1 N N N 16.565 17.427 35.734 -1.539 2.931 -1.038 H1 MHD 12 MHD H2 H2 H 0 1 N N N 18.144 16.572 35.738 -2.391 2.718 0.511 H2 MHD 13 MHD H3 H3 H 0 1 N N N 17.257 16.813 34.195 -0.670 3.172 0.497 H3 MHD 14 MHD H4 H4 H 0 1 N N N 17.811 13.962 34.475 -3.028 0.216 0.013 H4 MHD 15 MHD H5 H5 H 0 1 N N N 14.638 17.233 36.801 1.544 2.389 -0.021 H5 MHD 16 MHD H6 H6 H 0 1 N N N 12.542 16.459 37.900 3.582 1.024 -0.020 H6 MHD 17 MHD H7 H7 H 0 1 N N N 11.918 14.036 37.874 3.442 -1.431 0.002 H7 MHD 18 MHD H8 H8 H 0 1 N N N 13.450 12.345 36.718 1.268 -2.547 0.022 H8 MHD 19 MHD H9 H9 H 0 1 N N N 15.198 11.358 35.577 -1.976 -2.660 -0.851 H9 MHD 20 # 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 MHD C2 C1 DOUB Y N 1 MHD C2 N3 SING Y N 2 MHD O1 C1 SING N N 3 MHD C10 N3 SING N N 4 MHD C1 C9 SING Y N 5 MHD N3 C4 SING Y N 6 MHD C9 C4 DOUB Y N 7 MHD C9 C8 SING Y N 8 MHD C4 C5 SING Y N 9 MHD C8 C7 DOUB Y N 10 MHD C5 C6 DOUB Y N 11 MHD C7 C6 SING Y N 12 MHD C10 H1 SING N N 13 MHD C10 H2 SING N N 14 MHD C10 H3 SING N N 15 MHD C2 H4 SING N N 16 MHD C5 H5 SING N N 17 MHD C6 H6 SING N N 18 MHD C7 H7 SING N N 19 MHD C8 H8 SING N N 20 MHD O1 H9 SING N N 21 # 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 MHD SMILES ACDLabs 12.01 "Oc2c1ccccc1n(c2)C" MHD InChI InChI 1.03 "InChI=1S/C9H9NO/c1-10-6-9(11)7-4-2-3-5-8(7)10/h2-6,11H,1H3" MHD InChIKey InChI 1.03 CGLJIJABFUYKIL-UHFFFAOYSA-N MHD SMILES_CANONICAL CACTVS 3.385 "Cn1cc(O)c2ccccc12" MHD SMILES CACTVS 3.385 "Cn1cc(O)c2ccccc12" MHD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(c2c1cccc2)O" MHD SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(c2c1cccc2)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 MHD "SYSTEMATIC NAME" ACDLabs 12.01 1-methyl-1H-indol-3-ol MHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1-methylindol-3-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MHD "Create component" 2013-09-04 PDBJ MHD "Initial release" 2013-10-30 RCSB #