data_6HO # _chem_comp.id 6HO _chem_comp.name "(2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 191.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HO _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 5JAL _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 6HO C2 C1 C 0 1 Y N N 16.252 5.277 -5.113 2.321 -0.991 0.024 C2 6HO 1 6HO C3 C2 C 0 1 Y N N 15.801 6.491 -5.548 3.332 -0.048 -0.074 C3 6HO 2 6HO C5 C3 C 0 1 Y N N 17.905 7.440 -4.891 1.710 1.714 -0.082 C5 6HO 3 6HO C6 C4 C 0 1 Y N N 18.349 6.191 -4.458 0.686 0.770 0.017 C6 6HO 4 6HO C7 C5 C 0 1 Y N N 17.494 5.098 -4.570 1.000 -0.589 0.070 C7 6HO 5 6HO C8 C6 C 0 1 N N N 19.702 5.957 -3.854 -0.725 1.209 0.066 C8 6HO 6 6HO O9 O1 O 0 1 N N N 19.793 5.166 -2.916 -0.991 2.391 0.153 O9 6HO 7 6HO C11 C7 C 0 1 N N N 22.088 6.371 -3.693 -1.584 -1.168 0.020 C11 6HO 8 6HO C12 C8 C 0 1 N N N 23.021 7.073 -4.625 -2.974 -1.742 -0.051 C12 6HO 9 6HO C13 C9 C 0 1 N N N 22.391 7.620 -5.618 -3.855 -0.781 -0.092 C13 6HO 10 6HO C14 C10 C 0 1 N N N 20.955 7.232 -5.653 -3.165 0.556 -0.055 C14 6HO 11 6HO F1 F1 F 0 1 N N N 15.429 4.199 -5.222 2.628 -2.306 0.069 F1 6HO 12 6HO C4 C11 C 0 1 Y N N 16.638 7.586 -5.442 3.025 1.300 -0.127 C4 6HO 13 6HO N10 N1 N 0 1 N N N 20.786 6.600 -4.338 -1.716 0.296 0.015 N10 6HO 14 6HO H15 H1 H 0 1 N N N 14.811 6.593 -5.966 4.364 -0.366 -0.109 H15 6HO 15 6HO H17 H2 H 0 1 N N N 18.551 8.300 -4.797 1.473 2.767 -0.124 H17 6HO 16 6HO H18 H3 H 0 1 N N N 17.808 4.121 -4.232 0.213 -1.324 0.146 H18 6HO 17 6HO H20 H4 H 0 1 N N N 22.319 5.298 -3.629 -1.094 -1.493 0.938 H20 6HO 18 6HO H19 H5 H 0 1 N N N 22.119 6.814 -2.687 -1.005 -1.491 -0.845 H19 6HO 19 6HO H21 H6 H 0 1 N N N 24.091 7.119 -4.488 -3.208 -2.796 -0.064 H21 6HO 20 6HO H22 H7 H 0 1 N N N 22.855 8.280 -6.336 -4.924 -0.924 -0.146 H22 6HO 21 6HO H23 H8 H 0 1 N N N 20.304 8.112 -5.762 -3.396 1.119 -0.959 H23 6HO 22 6HO H24 H9 H 0 1 N N N 20.751 6.522 -6.468 -3.485 1.115 0.825 H24 6HO 23 6HO H16 H10 H 0 1 N N N 16.307 8.554 -5.787 3.818 2.030 -0.203 H16 6HO 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 6HO C14 C13 SING N N 1 6HO C14 N10 SING N N 2 6HO C13 C12 DOUB N N 3 6HO C3 C4 DOUB Y N 4 6HO C3 C2 SING Y N 5 6HO C4 C5 SING Y N 6 6HO F1 C2 SING N N 7 6HO C2 C7 DOUB Y N 8 6HO C5 C6 DOUB Y N 9 6HO C12 C11 SING N N 10 6HO C7 C6 SING Y N 11 6HO C6 C8 SING N N 12 6HO N10 C8 SING N N 13 6HO N10 C11 SING N N 14 6HO C8 O9 DOUB N N 15 6HO C3 H15 SING N N 16 6HO C5 H17 SING N N 17 6HO C7 H18 SING N N 18 6HO C11 H20 SING N N 19 6HO C11 H19 SING N N 20 6HO C12 H21 SING N N 21 6HO C13 H22 SING N N 22 6HO C14 H23 SING N N 23 6HO C14 H24 SING N N 24 6HO C4 H16 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 6HO SMILES ACDLabs 12.01 "c1(cc(ccc1)C(=O)N2CC=CC2)F" 6HO InChI InChI 1.03 "InChI=1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h1-5,8H,6-7H2" 6HO InChIKey InChI 1.03 IGCBBGNMEVMXTB-UHFFFAOYSA-N 6HO SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(c1)C(=O)N2CC=CC2" 6HO SMILES CACTVS 3.385 "Fc1cccc(c1)C(=O)N2CC=CC2" 6HO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)F)C(=O)N2CC=CC2" 6HO SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)F)C(=O)N2CC=CC2" # 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 6HO "SYSTEMATIC NAME" ACDLabs 12.01 "(2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone" 6HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,5-dihydropyrrol-1-yl-(3-fluorophenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HO "Create component" 2016-04-12 EBI 6HO "Initial release" 2016-05-25 RCSB #