data_1V4 # _chem_comp.id 1V4 _chem_comp.name 6-fluoro-2-phenyl-4H-chromen-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-14 _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 240.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1V4 _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 4L2G _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 1V4 CAB CAB C 0 1 N N N -38.791 -10.779 13.026 0.563 1.462 0.004 CAB 1V4 1 1V4 CAD CAD C 0 1 N N N -38.812 -11.106 14.379 -0.830 1.709 0.004 CAD 1V4 2 1V4 OAI OAI O 0 1 N N N -38.085 -10.453 15.165 -1.273 2.845 0.004 OAI 1V4 3 1V4 CAC CAC C 0 1 Y N N -39.692 -12.135 14.793 -1.726 0.535 0.002 CAC 1V4 4 1V4 CAG CAG C 0 1 Y N N -39.885 -12.442 16.119 -3.112 0.682 0.001 CAG 1V4 5 1V4 CAK CAK C 0 1 Y N N -40.776 -13.464 16.506 -3.915 -0.440 -0.001 CAK 1V4 6 1V4 F1 F1 F 0 1 N N N -40.972 -13.734 17.810 -5.260 -0.306 -0.002 F1 1V4 7 1V4 CAL CAL C 0 1 Y N N -41.505 -14.200 15.574 -3.346 -1.707 -0.002 CAL 1V4 8 1V4 CAJ CAJ C 0 1 Y N N -41.306 -13.876 14.233 -1.977 -1.863 -0.002 CAJ 1V4 9 1V4 CAF CAF C 0 1 Y N N -40.426 -12.859 13.863 -1.151 -0.746 0.000 CAF 1V4 10 1V4 OAE OAE O 0 1 N N N -40.322 -12.558 12.548 0.192 -0.878 0.002 OAE 1V4 11 1V4 CAA CAA C 0 1 N N N -39.571 -11.486 12.115 1.017 0.180 -0.003 CAA 1V4 12 1V4 CAH CAH C 0 1 Y N N -39.648 -11.219 10.723 2.475 -0.057 -0.001 CAH 1V4 13 1V4 CAN CAN C 0 1 Y N N -40.465 -12.027 9.917 2.973 -1.361 0.005 CAN 1V4 14 1V4 CAP CAP C 0 1 Y N N -40.576 -11.775 8.545 4.336 -1.575 0.006 CAP 1V4 15 1V4 CAR CAR C 0 1 Y N N -39.903 -10.714 7.942 5.208 -0.501 0.001 CAR 1V4 16 1V4 CAQ CAQ C 0 1 Y N N -39.099 -9.917 8.735 4.721 0.794 -0.005 CAQ 1V4 17 1V4 CAO CAO C 0 1 Y N N -38.974 -10.172 10.097 3.361 1.023 -0.012 CAO 1V4 18 1V4 H1 H1 H 0 1 N N N -38.164 -9.970 12.680 1.261 2.287 0.005 H1 1V4 19 1V4 H2 H2 H 0 1 N N N -39.346 -11.892 16.876 -3.554 1.667 0.002 H2 1V4 20 1V4 H3 H3 H 0 1 N N N -42.188 -14.980 15.875 -3.984 -2.579 -0.004 H3 1V4 21 1V4 H4 H4 H 0 1 N N N -41.841 -14.420 13.469 -1.545 -2.853 -0.003 H4 1V4 22 1V4 H5 H5 H 0 1 N N N -41.011 -12.848 10.358 2.294 -2.200 0.009 H5 1V4 23 1V4 H6 H6 H 0 1 N N N -41.198 -12.418 7.939 4.723 -2.583 0.011 H6 1V4 24 1V4 H7 H7 H 0 1 N N N -40.007 -10.520 6.885 6.274 -0.674 0.003 H7 1V4 25 1V4 H8 H8 H 0 1 N N N -38.563 -9.089 8.294 5.407 1.628 -0.008 H8 1V4 26 1V4 H9 H9 H 0 1 N N N -38.333 -9.537 10.690 2.982 2.034 -0.016 H9 1V4 27 # 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 1V4 CAR CAP DOUB Y N 1 1V4 CAR CAQ SING Y N 2 1V4 CAP CAN SING Y N 3 1V4 CAQ CAO DOUB Y N 4 1V4 CAN CAH DOUB Y N 5 1V4 CAO CAH SING Y N 6 1V4 CAH CAA SING N N 7 1V4 CAA OAE SING N N 8 1V4 CAA CAB DOUB N N 9 1V4 OAE CAF SING N N 10 1V4 CAB CAD SING N N 11 1V4 CAF CAJ DOUB Y N 12 1V4 CAF CAC SING Y N 13 1V4 CAJ CAL SING Y N 14 1V4 CAD CAC SING N N 15 1V4 CAD OAI DOUB N N 16 1V4 CAC CAG DOUB Y N 17 1V4 CAL CAK DOUB Y N 18 1V4 CAG CAK SING Y N 19 1V4 CAK F1 SING N N 20 1V4 CAB H1 SING N N 21 1V4 CAG H2 SING N N 22 1V4 CAL H3 SING N N 23 1V4 CAJ H4 SING N N 24 1V4 CAN H5 SING N N 25 1V4 CAP H6 SING N N 26 1V4 CAR H7 SING N N 27 1V4 CAQ H8 SING N N 28 1V4 CAO H9 SING N N 29 # 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 1V4 SMILES ACDLabs 12.01 "Fc2ccc1OC(=CC(=O)c1c2)c3ccccc3" 1V4 InChI InChI 1.03 "InChI=1S/C15H9FO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H" 1V4 InChIKey InChI 1.03 OUYOSBQKQPUNJK-UHFFFAOYSA-N 1V4 SMILES_CANONICAL CACTVS 3.370 "Fc1ccc2OC(=CC(=O)c2c1)c3ccccc3" 1V4 SMILES CACTVS 3.370 "Fc1ccc2OC(=CC(=O)c2c1)c3ccccc3" 1V4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)c3cc(ccc3O2)F" 1V4 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)c3cc(ccc3O2)F" # 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 1V4 "SYSTEMATIC NAME" ACDLabs 12.01 6-fluoro-2-phenyl-4H-chromen-4-one 1V4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-fluoranyl-2-phenyl-chromen-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1V4 "Create component" 2013-06-14 RCSB 1V4 "Initial release" 2013-10-30 RCSB #