data_F60 # _chem_comp.id F60 _chem_comp.name 1H-indol-6-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-15 _chem_comp.pdbx_modified_date 2016-03-11 _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 133.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F60 _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 5E9I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F60 O01 O1 O 0 1 N N N -28.495 -11.013 0.591 -3.099 0.618 -0.027 O01 F60 1 F60 C02 C1 C 0 1 Y N N -27.426 -10.112 0.496 -1.814 0.175 -0.021 C02 F60 2 F60 C03 C2 C 0 1 Y N N -26.129 -10.591 0.343 -0.775 1.087 -0.018 C03 F60 3 F60 C04 C3 C 0 1 Y N N -25.048 -9.667 0.245 0.540 0.635 -0.007 C04 F60 4 F60 C05 C4 C 0 1 Y N N -25.291 -8.314 0.296 0.794 -0.749 0.002 C05 F60 5 F60 C06 C5 C 0 1 Y N N -24.003 -7.704 0.160 2.252 -0.893 0.013 C06 F60 6 F60 C07 C6 C 0 1 Y N N -23.050 -8.720 0.040 2.769 0.345 0.010 C07 F60 7 F60 N08 N1 N 0 1 Y N N -23.692 -9.872 0.091 1.760 1.272 -0.001 N08 F60 8 F60 C09 C7 C 0 1 Y N N -26.616 -7.827 0.447 -0.269 -1.654 -0.001 C09 F60 9 F60 C10 C8 C 0 1 Y N N -27.675 -8.733 0.546 -1.555 -1.193 -0.013 C10 F60 10 F60 H1 H1 H 0 1 N N N -29.308 -10.531 0.691 -3.474 0.751 0.855 H1 F60 11 F60 H2 H2 H 0 1 N N N -25.943 -11.654 0.299 -0.984 2.147 -0.025 H2 F60 12 F60 H3 H3 H 0 1 N N N -23.802 -6.643 0.152 2.806 -1.820 0.022 H3 F60 13 F60 H4 H4 H 0 1 N N N -21.984 -8.587 -0.074 3.824 0.577 0.016 H4 F60 14 F60 H5 H5 H 0 1 N N N -23.256 -10.770 0.027 1.887 2.234 -0.005 H5 F60 15 F60 H6 H6 H 0 1 N N N -26.804 -6.764 0.485 -0.076 -2.717 0.005 H6 F60 16 F60 H7 H7 H 0 1 N N N -28.686 -8.371 0.661 -2.376 -1.894 -0.011 H7 F60 17 # 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 F60 C07 N08 SING Y N 1 F60 C07 C06 DOUB Y N 2 F60 N08 C04 SING Y N 3 F60 C06 C05 SING Y N 4 F60 C04 C05 DOUB Y N 5 F60 C04 C03 SING Y N 6 F60 C05 C09 SING Y N 7 F60 C03 C02 DOUB Y N 8 F60 C09 C10 DOUB Y N 9 F60 C02 C10 SING Y N 10 F60 C02 O01 SING N N 11 F60 O01 H1 SING N N 12 F60 C03 H2 SING N N 13 F60 C06 H3 SING N N 14 F60 C07 H4 SING N N 15 F60 N08 H5 SING N N 16 F60 C09 H6 SING N N 17 F60 C10 H7 SING N N 18 # 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 F60 SMILES ACDLabs 12.01 "Oc1ccc2c(c1)ncc2" F60 InChI InChI 1.03 "InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H" F60 InChIKey InChI 1.03 XAWPKHNOFIWWNZ-UHFFFAOYSA-N F60 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2cc[nH]c2c1" F60 SMILES CACTVS 3.385 "Oc1ccc2cc[nH]c2c1" F60 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc2c1cc[nH]2)O" F60 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc2c1cc[nH]2)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 F60 "SYSTEMATIC NAME" ACDLabs 12.01 1H-indol-6-ol F60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1H-indol-6-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 F60 "Create component" 2015-10-15 EBI F60 "Initial release" 2016-03-16 RCSB #