data_4FT # _chem_comp.id 4FT _chem_comp.name phthalazine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2015-05-01 _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 130.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FT _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 4YO4 _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 4FT C4 C1 C 0 1 Y N N 26.678 4.356 11.977 -1.226 -1.364 0.002 C4 4FT 1 4FT C5 C2 C 0 1 Y N N 25.568 4.098 11.200 0.018 -0.711 0.001 C5 4FT 2 4FT C6 C3 C 0 1 Y N N 25.381 4.904 9.990 0.018 0.711 0.001 C6 4FT 3 4FT C7 C4 C 0 1 Y N N 24.277 4.688 9.188 1.237 1.401 0.000 C7 4FT 4 4FT C8 C5 C 0 1 Y N N 23.395 3.679 9.559 2.404 0.697 -0.001 C8 4FT 5 4FT C9 C6 C 0 1 Y N N 23.562 2.922 10.702 2.404 -0.697 -0.001 C9 4FT 6 4FT C10 C7 C 0 1 Y N N 24.650 3.113 11.544 1.237 -1.401 0.000 C10 4FT 7 4FT N3 N1 N 0 1 Y N N 27.549 5.310 11.626 -2.324 -0.640 -0.002 N3 4FT 8 4FT N2 N2 N 0 1 Y N N 27.365 6.089 10.480 -2.324 0.640 -0.002 N2 4FT 9 4FT C1 C8 C 0 1 Y N N 26.300 5.884 9.688 -1.226 1.364 0.002 C1 4FT 10 4FT H1 H1 H 0 1 N N N 26.846 3.783 12.877 -1.280 -2.443 0.002 H1 4FT 11 4FT H2 H2 H 0 1 N N N 24.105 5.283 8.303 1.252 2.481 -0.000 H2 4FT 12 4FT H3 H3 H 0 1 N N N 22.543 3.479 8.926 3.345 1.228 -0.002 H3 4FT 13 4FT H4 H4 H 0 1 N N N 22.831 2.165 10.946 3.345 -1.228 -0.003 H4 4FT 14 4FT H5 H5 H 0 1 N N N 24.778 2.517 12.435 1.252 -2.481 0.001 H5 4FT 15 4FT H6 H6 H 0 1 N N N 26.163 6.493 8.807 -1.280 2.443 0.002 H6 4FT 16 # 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 4FT C7 C8 DOUB Y N 1 4FT C7 C6 SING Y N 2 4FT C8 C9 SING Y N 3 4FT C1 C6 DOUB Y N 4 4FT C1 N2 SING Y N 5 4FT C6 C5 SING Y N 6 4FT N2 N3 DOUB Y N 7 4FT C9 C10 DOUB Y N 8 4FT C5 C10 SING Y N 9 4FT C5 C4 DOUB Y N 10 4FT N3 C4 SING Y N 11 4FT C4 H1 SING N N 12 4FT C7 H2 SING N N 13 4FT C8 H3 SING N N 14 4FT C9 H4 SING N N 15 4FT C10 H5 SING N N 16 4FT C1 H6 SING N N 17 # 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 4FT SMILES ACDLabs 12.01 c2c1ccccc1cnn2 4FT InChI InChI 1.03 "InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H" 4FT InChIKey InChI 1.03 LFSXCDWNBUNEEM-UHFFFAOYSA-N 4FT SMILES_CANONICAL CACTVS 3.385 c1ccc2cnncc2c1 4FT SMILES CACTVS 3.385 c1ccc2cnncc2c1 4FT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc2cnncc2c1 4FT SMILES "OpenEye OEToolkits" 1.9.2 c1ccc2cnncc2c1 # 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 4FT "SYSTEMATIC NAME" ACDLabs 12.01 phthalazine 4FT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 phthalazine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FT "Create component" 2015-03-17 RCSB 4FT "Initial release" 2015-05-06 RCSB #