data_F4K # _chem_comp.id F4K _chem_comp.name "(4-pyrrol-1-ylphenyl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2018-05-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 173.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F4K _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 6GMQ _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 F4K C10 C1 C 0 1 Y N N 36.422 56.951 6.465 -2.658 1.109 -0.066 C10 F4K 1 F4K C13 C2 C 0 1 Y N N 37.333 58.346 7.879 -2.657 -1.110 -0.070 C13 F4K 2 F4K C02 C3 C 0 1 N N N 37.425 52.974 11.436 3.797 0.001 0.404 C02 F4K 3 F4K C03 C4 C 0 1 Y N N 37.211 54.088 10.494 2.294 0.000 0.296 C03 F4K 4 F4K C04 C5 C 0 1 Y N N 36.322 55.134 10.747 1.606 -1.198 0.247 C04 F4K 5 F4K C05 C6 C 0 1 Y N N 36.200 56.159 9.805 0.228 -1.201 0.147 C05 F4K 6 F4K C06 C7 C 0 1 Y N N 36.972 56.120 8.635 -0.465 0.000 0.095 C06 F4K 7 F4K C07 C8 C 0 1 Y N N 37.866 55.079 8.404 0.228 1.202 0.144 C07 F4K 8 F4K C08 C9 C 0 1 Y N N 37.982 54.066 9.337 1.606 1.199 0.250 C08 F4K 9 F4K C11 C10 C 0 1 Y N N 36.544 58.183 5.842 -3.940 0.705 -0.165 C11 F4K 10 F4K C12 C11 C 0 1 Y N N 37.119 59.072 6.733 -3.940 -0.705 -0.168 C12 F4K 11 F4K N09 N1 N 0 1 Y N N 36.893 57.088 7.706 -1.863 -0.000 -0.007 N09 F4K 12 F4K O01 O1 O 0 1 N N N 38.772 52.694 11.543 4.370 -0.001 -0.905 O01 F4K 13 F4K H1 H1 H 0 1 N N N 36.021 56.049 6.028 -2.317 2.134 -0.043 H1 F4K 14 F4K H2 H2 H 0 1 N N N 37.786 58.728 8.782 -2.317 -2.134 -0.045 H2 F4K 15 F4K H3 H3 H 0 1 N N N 37.032 53.253 12.425 4.123 0.891 0.942 H3 F4K 16 F4K H4 H4 H 0 1 N N N 36.896 52.082 11.070 4.123 -0.889 0.944 H4 F4K 17 F4K H5 H5 H 0 1 N N N 35.738 55.151 11.655 2.146 -2.132 0.287 H5 F4K 18 F4K H6 H6 H 0 1 N N N 35.515 56.976 9.977 -0.308 -2.138 0.108 H6 F4K 19 F4K H7 H7 H 0 1 N N N 38.463 55.063 7.504 -0.308 2.138 0.103 H7 F4K 20 F4K H8 H8 H 0 1 N N N 38.674 53.254 9.167 2.146 2.133 0.288 H8 F4K 21 F4K H9 H9 H 0 1 N N N 36.241 58.411 4.831 -4.809 1.343 -0.230 H9 F4K 22 F4K H10 H10 H 0 1 N N N 37.350 60.113 6.564 -4.808 -1.344 -0.236 H10 F4K 23 F4K H11 H11 H 0 1 N N N 38.899 51.976 12.152 5.337 -0.001 -0.912 H11 F4K 24 # 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 F4K C11 C10 DOUB Y N 1 F4K C11 C12 SING Y N 2 F4K C10 N09 SING Y N 3 F4K C12 C13 DOUB Y N 4 F4K N09 C13 SING Y N 5 F4K N09 C06 SING N N 6 F4K C07 C06 DOUB Y N 7 F4K C07 C08 SING Y N 8 F4K C06 C05 SING Y N 9 F4K C08 C03 DOUB Y N 10 F4K C05 C04 DOUB Y N 11 F4K C03 C04 SING Y N 12 F4K C03 C02 SING N N 13 F4K C02 O01 SING N N 14 F4K C10 H1 SING N N 15 F4K C13 H2 SING N N 16 F4K C02 H3 SING N N 17 F4K C02 H4 SING N N 18 F4K C04 H5 SING N N 19 F4K C05 H6 SING N N 20 F4K C07 H7 SING N N 21 F4K C08 H8 SING N N 22 F4K C11 H9 SING N N 23 F4K C12 H10 SING N N 24 F4K O01 H11 SING N N 25 # 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 F4K InChI InChI 1.03 "InChI=1S/C11H11NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2" F4K InChIKey InChI 1.03 LQQQPLUFBVYLRE-UHFFFAOYSA-N F4K SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(cc1)n2cccc2" F4K SMILES CACTVS 3.385 "OCc1ccc(cc1)n2cccc2" F4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2)CO" F4K SMILES "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2)CO" # 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 F4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-pyrrol-1-ylphenyl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F4K "Create component" 2018-05-28 EBI F4K "Initial release" 2018-08-08 RCSB #