data_47B # _chem_comp.id 47B _chem_comp.name "3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 F2 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 232.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47B _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 4Y53 _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 47B C4 C1 C 0 1 Y N N -6.802 2.342 3.652 -1.751 0.940 0.004 C4 47B 1 47B C5 C2 C 0 1 Y N N -7.152 3.048 2.528 -3.110 0.693 0.002 C5 47B 2 47B C6 C3 C 0 1 Y N N -6.726 0.184 4.886 0.609 0.135 -0.004 C6 47B 3 47B N1 N1 N 0 1 Y N N -7.089 -1.742 6.062 2.326 1.657 -0.004 N1 47B 4 47B C7 C4 C 0 1 Y N N -6.051 -1.454 6.954 3.239 0.675 -0.001 C7 47B 5 47B C8 C5 C 0 1 Y N N -4.501 -1.548 8.622 5.009 -0.576 0.004 C8 47B 6 47B N2 N2 N 0 1 Y N N -5.618 -2.204 7.950 4.563 0.682 0.001 N2 47B 7 47B C9 C6 C 0 1 Y N N -4.400 -0.198 7.916 3.944 -1.412 0.004 C9 47B 8 47B C10 C7 C 0 1 Y N N -5.637 0.693 5.801 1.490 -0.911 -0.001 C10 47B 9 47B N3 N3 N 0 1 Y N N -5.376 -0.312 6.830 2.826 -0.635 0.001 N3 47B 10 47B F1 F1 F 0 1 N N N -7.027 4.398 2.516 -3.984 1.724 0.005 F1 47B 11 47B C C8 C 0 1 Y N N -7.686 2.425 1.433 -3.579 -0.613 -0.001 C 47B 12 47B F F2 F 0 1 N N N -8.010 3.156 0.345 -4.909 -0.851 -0.002 F 47B 13 47B C3 C9 C 0 1 Y N N -7.029 0.967 3.677 -0.852 -0.125 0.001 C3 47B 14 47B C2 C10 C 0 1 Y N N -7.576 0.344 2.561 -1.328 -1.434 0.003 C2 47B 15 47B C1 C11 C 0 1 Y N N -7.904 1.071 1.433 -2.688 -1.673 -0.004 C1 47B 16 47B N N4 N 0 1 Y N N -7.405 -0.911 5.031 1.066 1.396 -0.005 N 47B 17 47B H1 H1 H 0 1 N N N -6.359 2.842 4.501 -1.386 1.956 0.002 H1 47B 18 47B H2 H2 H 0 1 N N N -3.890 -1.928 9.428 6.046 -0.876 0.005 H2 47B 19 47B H3 H3 H 0 1 N N N -3.762 0.639 8.159 3.976 -2.491 0.005 H3 47B 20 47B H4 H4 H 0 1 N N N -5.134 1.644 5.710 1.137 -1.931 0.001 H4 47B 21 47B H5 H5 H 0 1 N N N -7.747 -0.722 2.576 -0.635 -2.262 0.001 H5 47B 22 47B H6 H6 H 0 1 N N N -8.325 0.582 0.567 -3.057 -2.688 -0.007 H6 47B 23 # 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 47B F C SING N N 1 47B C1 C DOUB Y N 2 47B C1 C2 SING Y N 3 47B C C5 SING Y N 4 47B F1 C5 SING N N 5 47B C5 C4 DOUB Y N 6 47B C2 C3 DOUB Y N 7 47B C4 C3 SING Y N 8 47B C3 C6 SING N N 9 47B C6 N SING Y N 10 47B C6 C10 DOUB Y N 11 47B N N1 DOUB Y N 12 47B C10 N3 SING Y N 13 47B N1 C7 SING Y N 14 47B N3 C7 SING Y N 15 47B N3 C9 SING Y N 16 47B C7 N2 DOUB Y N 17 47B C9 C8 DOUB Y N 18 47B N2 C8 SING Y N 19 47B C4 H1 SING N N 20 47B C8 H2 SING N N 21 47B C9 H3 SING N N 22 47B C10 H4 SING N N 23 47B C2 H5 SING N N 24 47B C1 H6 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 47B SMILES ACDLabs 12.01 "Fc3ccc(c1nnc2nccn2c1)cc3F" 47B InChI InChI 1.03 "InChI=1S/C11H6F2N4/c12-8-2-1-7(5-9(8)13)10-6-17-4-3-14-11(17)16-15-10/h1-6H" 47B InChIKey InChI 1.03 XBCQPBDYPOLZBE-UHFFFAOYSA-N 47B SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1F)c2cn3ccnc3nn2" 47B SMILES CACTVS 3.385 "Fc1ccc(cc1F)c2cn3ccnc3nn2" 47B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1c2cn3ccnc3nn2)F)F" 47B SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1c2cn3ccnc3nn2)F)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 47B "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine" 47B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[3,4-bis(fluoranyl)phenyl]imidazo[2,1-c][1,2,4]triazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 47B "Create component" 2015-02-11 EBI 47B "Initial release" 2016-03-02 RCSB #