data_F70 # _chem_comp.id F70 _chem_comp.name "cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-18 _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 305.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F70 _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 4L33 _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 F70 NAB NAB N 0 1 N N N -43.075 -12.289 4.320 -7.471 -2.499 0.006 NAB F70 1 F70 CAC CAC C 0 1 N N N -42.160 -11.659 4.339 -6.965 -1.482 0.004 CAC F70 2 F70 CAD CAD C 0 1 N N N -40.936 -10.835 4.517 -6.310 -0.164 0.001 CAD F70 3 F70 OAE OAE O 0 1 N N N -40.430 -11.398 5.738 -4.868 -0.340 0.001 OAE F70 4 F70 CAF CAF C 0 1 N N N -39.408 -10.803 6.372 -4.116 0.777 -0.001 CAF F70 5 F70 OAG OAG O 0 1 N N N -38.483 -10.264 5.737 -4.649 1.869 -0.004 OAG F70 6 F70 CAH CAH C 0 1 Y N N -39.383 -11.006 7.792 -2.641 0.675 -0.001 CAH F70 7 F70 CAK CAK C 0 1 Y N N -38.597 -10.215 8.612 -2.028 -0.580 -0.004 CAK F70 8 F70 CAL CAL C 0 1 Y N N -38.531 -10.438 9.995 -0.655 -0.675 -0.002 CAL F70 9 F70 CAI CAI C 0 1 Y N N -40.102 -12.046 8.414 -1.861 1.834 -0.004 CAI F70 10 F70 CAJ CAJ C 0 1 Y N N -40.051 -12.276 9.799 -0.487 1.739 -0.003 CAJ F70 11 F70 CAM CAM C 0 1 Y N N -39.259 -11.466 10.633 0.126 0.483 0.000 CAM F70 12 F70 CAN CAN C 0 1 N N N -39.219 -11.679 12.046 1.599 0.381 0.001 CAN F70 13 F70 OAO OAO O 0 1 N N N -39.943 -12.725 12.517 2.161 -0.837 -0.001 OAO F70 14 F70 CAP CAP C 0 1 Y N N -40.048 -13.018 13.834 3.499 -1.016 -0.000 CAP F70 15 F70 CAQ CAQ C 0 1 Y N N -40.908 -14.046 14.219 4.047 -2.292 -0.003 CAQ F70 16 F70 CAR CAR C 0 1 Y N N -41.062 -14.343 15.578 5.417 -2.452 -0.003 CAR F70 17 F70 CAS CAS C 0 1 Y N N -40.313 -13.575 16.498 6.259 -1.350 -0.001 CAS F70 18 F70 CAT CAT C 0 1 Y N N -39.467 -12.548 16.103 5.734 -0.075 0.002 CAT F70 19 F70 CAU CAU C 0 1 Y N N -39.304 -12.279 14.749 4.352 0.099 0.002 CAU F70 20 F70 CAV CAV C 0 1 N N N -38.449 -11.251 14.281 3.748 1.447 0.005 CAV F70 21 F70 OAW OAW O 0 1 N N N -37.655 -10.645 15.008 4.439 2.451 0.007 OAW F70 22 F70 CAX CAX C 0 1 N N N -38.425 -10.969 12.927 2.333 1.525 -0.001 CAX F70 23 F70 H1 H1 H 0 1 N N N -40.230 -10.967 3.684 -6.608 0.388 -0.891 H1 F70 24 F70 H2 H2 H 0 1 N N N -41.176 -9.767 4.629 -6.608 0.393 0.889 H2 F70 25 F70 H3 H3 H 0 1 N N N -38.023 -9.410 8.178 -2.632 -1.476 -0.006 H3 F70 26 F70 H4 H4 H 0 1 N N N -37.899 -9.799 10.595 -0.181 -1.646 -0.004 H4 F70 27 F70 H5 H5 H 0 1 N N N -40.716 -12.691 7.803 -2.335 2.804 -0.007 H5 F70 28 F70 H6 H6 H 0 1 N N N -40.626 -13.083 10.228 0.116 2.634 -0.006 H6 F70 29 F70 H7 H7 H 0 1 N N N -41.451 -14.609 13.474 3.402 -3.158 -0.005 H7 F70 30 F70 H8 H8 H 0 1 N N N -41.726 -15.127 15.910 5.839 -3.447 -0.005 H8 F70 31 F70 H9 H9 H 0 1 N N N -40.403 -13.796 17.551 7.329 -1.491 -0.000 H9 F70 32 F70 H10 H10 H 0 1 N N N -38.940 -11.963 16.842 6.391 0.782 0.004 H10 F70 33 F70 H11 H11 H 0 1 N N N -37.780 -10.187 12.555 1.842 2.487 -0.004 H11 F70 34 # 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 F70 NAB CAC TRIP N N 1 F70 CAC CAD SING N N 2 F70 CAD OAE SING N N 3 F70 OAG CAF DOUB N N 4 F70 OAE CAF SING N N 5 F70 CAF CAH SING N N 6 F70 CAH CAI DOUB Y N 7 F70 CAH CAK SING Y N 8 F70 CAI CAJ SING Y N 9 F70 CAK CAL DOUB Y N 10 F70 CAJ CAM DOUB Y N 11 F70 CAL CAM SING Y N 12 F70 CAM CAN SING N N 13 F70 CAN OAO SING N N 14 F70 CAN CAX DOUB N N 15 F70 OAO CAP SING N N 16 F70 CAX CAV SING N N 17 F70 CAP CAQ DOUB Y N 18 F70 CAP CAU SING Y N 19 F70 CAQ CAR SING Y N 20 F70 CAV CAU SING N N 21 F70 CAV OAW DOUB N N 22 F70 CAU CAT DOUB Y N 23 F70 CAR CAS DOUB Y N 24 F70 CAT CAS SING Y N 25 F70 CAD H1 SING N N 26 F70 CAD H2 SING N N 27 F70 CAK H3 SING N N 28 F70 CAL H4 SING N N 29 F70 CAI H5 SING N N 30 F70 CAJ H6 SING N N 31 F70 CAQ H7 SING N N 32 F70 CAR H8 SING N N 33 F70 CAS H9 SING N N 34 F70 CAT H10 SING N N 35 F70 CAX H11 SING N N 36 # 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 F70 SMILES ACDLabs 12.01 "O=C(OCC#N)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" F70 InChI InChI 1.03 "InChI=1S/C18H11NO4/c19-9-10-22-18(21)13-7-5-12(6-8-13)17-11-15(20)14-3-1-2-4-16(14)23-17/h1-8,11H,10H2" F70 InChIKey InChI 1.03 VHZDBQAQWIEXCK-UHFFFAOYSA-N F70 SMILES_CANONICAL CACTVS 3.370 "O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" F70 SMILES CACTVS 3.370 "O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" F70 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)OCC#N" F70 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)OCC#N" # 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 F70 "SYSTEMATIC NAME" ACDLabs 12.01 "cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate" F70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "cyanomethyl 4-(4-oxidanylidenechromen-2-yl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F70 "Create component" 2013-06-18 RCSB F70 "Initial release" 2013-10-30 RCSB #