data_F4A # _chem_comp.id F4A _chem_comp.name "4-[(9H-purin-6-yl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _chem_comp.pdbx_modified_date 2018-05-04 _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 254.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F4A _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 6CJE _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 F4A O26 O1 O 0 1 N N N -38.897 -36.413 -8.652 5.685 -0.563 -0.438 O26 F4A 1 F4A C17 C1 C 0 1 N N N -38.665 -36.330 -9.856 4.876 0.222 0.019 C17 F4A 2 F4A N27 N1 N 0 1 N N N -37.521 -36.821 -10.313 5.287 1.412 0.498 N27 F4A 3 F4A C14 C2 C 0 1 Y N N -39.661 -35.654 -10.796 3.443 -0.128 0.043 C14 F4A 4 F4A C15 C3 C 0 1 Y N N -39.261 -34.709 -11.770 2.510 0.775 0.562 C15 F4A 5 F4A C16 C4 C 0 1 Y N N -40.202 -34.093 -12.615 1.173 0.449 0.578 C16 F4A 6 F4A C11 C5 C 0 1 Y N N -41.565 -34.398 -12.501 0.749 -0.779 0.078 C11 F4A 7 F4A C12 C6 C 0 1 Y N N -41.955 -35.339 -11.534 1.675 -1.680 -0.440 C12 F4A 8 F4A C13 C7 C 0 1 Y N N -41.028 -35.955 -10.688 3.013 -1.360 -0.459 C13 F4A 9 F4A N10 N2 N 0 1 N N N -42.484 -33.784 -13.326 -0.604 -1.107 0.096 N10 F4A 10 F4A C2 C8 C 0 1 Y N N -43.785 -33.426 -12.995 -1.558 -0.116 -0.065 C2 F4A 11 F4A N3 N3 N 0 1 Y N N -44.352 -33.637 -11.763 -1.202 1.132 -0.351 N3 F4A 12 F4A C4 C9 C 0 1 Y N N -45.644 -33.328 -11.466 -2.105 2.082 -0.507 C4 F4A 13 F4A N5 N4 N 0 1 Y N N -46.510 -32.824 -12.371 -3.396 1.856 -0.390 N5 F4A 14 F4A C6 C10 C 0 1 Y N N -46.094 -32.563 -13.644 -3.848 0.639 -0.105 C6 F4A 15 F4A C1 C11 C 0 1 Y N N -44.775 -33.005 -14.026 -2.927 -0.408 0.065 C1 F4A 16 F4A N7 N5 N 0 1 Y N N -46.705 -32.092 -14.744 -5.089 0.085 0.080 N7 F4A 17 F4A C8 C12 C 0 1 Y N N -45.775 -32.090 -15.761 -4.909 -1.238 0.354 C8 F4A 18 F4A N9 N6 N 0 1 Y N N -44.529 -32.542 -15.379 -3.640 -1.525 0.344 N9 F4A 19 F4A H1 H1 H 0 1 N N N -36.872 -37.246 -9.682 6.229 1.643 0.478 H1 F4A 20 F4A H2 H2 H 0 1 N N N -37.308 -36.766 -11.288 4.642 2.038 0.862 H2 F4A 21 F4A H3 H3 H 0 1 N N N -38.215 -34.456 -11.866 2.839 1.728 0.951 H3 F4A 22 F4A H4 H4 H 0 1 N N N -39.872 -33.380 -13.356 0.453 1.146 0.979 H4 F4A 23 F4A H5 H5 H 0 1 N N N -43.000 -35.594 -11.441 1.343 -2.632 -0.827 H5 F4A 24 F4A H6 H6 H 0 1 N N N -41.365 -36.666 -9.948 3.731 -2.057 -0.865 H6 F4A 25 F4A H7 H7 H 0 1 N N N -42.183 -33.575 -14.257 -0.878 -2.029 0.222 H7 F4A 26 F4A H8 H8 H 0 1 N N N -45.993 -33.494 -10.458 -1.771 3.083 -0.739 H8 F4A 27 F4A H9 H9 H 0 1 N N N -47.658 -31.797 -14.812 -5.939 0.550 0.026 H9 F4A 28 F4A H10 H10 H 0 1 N N N -46.001 -31.764 -16.766 -5.703 -1.944 0.550 H10 F4A 29 # 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 F4A C8 N9 DOUB Y N 1 F4A C8 N7 SING Y N 2 F4A N9 C1 SING Y N 3 F4A N7 C6 SING Y N 4 F4A C1 C6 DOUB Y N 5 F4A C1 C2 SING Y N 6 F4A C6 N5 SING Y N 7 F4A N10 C2 SING N N 8 F4A N10 C11 SING N N 9 F4A C2 N3 DOUB Y N 10 F4A C16 C11 DOUB Y N 11 F4A C16 C15 SING Y N 12 F4A C11 C12 SING Y N 13 F4A N5 C4 DOUB Y N 14 F4A C15 C14 DOUB Y N 15 F4A N3 C4 SING Y N 16 F4A C12 C13 DOUB Y N 17 F4A C14 C13 SING Y N 18 F4A C14 C17 SING N N 19 F4A N27 C17 SING N N 20 F4A C17 O26 DOUB N N 21 F4A N27 H1 SING N N 22 F4A N27 H2 SING N N 23 F4A C15 H3 SING N N 24 F4A C16 H4 SING N N 25 F4A C12 H5 SING N N 26 F4A C13 H6 SING N N 27 F4A N10 H7 SING N N 28 F4A C4 H8 SING N N 29 F4A N7 H9 SING N N 30 F4A C8 H10 SING N N 31 # 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 F4A SMILES ACDLabs 12.01 "O=C(N)c1ccc(cc1)Nc2ncnc3c2ncn3" F4A InChI InChI 1.03 "InChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18)" F4A InChIKey InChI 1.03 HNZGNBCVBQTPNR-UHFFFAOYSA-N F4A SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1" F4A SMILES CACTVS 3.385 "NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1" F4A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2" F4A SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2" # 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 F4A "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(9H-purin-6-yl)amino]benzamide" F4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(9~{H}-purin-6-ylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F4A "Create component" 2018-02-27 RCSB F4A "Modify value order" 2018-04-24 RCSB F4A "Initial release" 2018-05-09 RCSB #