data_FNX # _chem_comp.id FNX _chem_comp.name "(4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-06 _chem_comp.pdbx_modified_date 2016-05-20 _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 312.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FNX _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 5J63 _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 FNX O3 O1 O 0 1 N N N 21.634 36.711 -31.247 -0.090 -1.826 1.187 O3 FNX 1 FNX CP1 C1 C 0 1 N N N 20.601 36.095 -30.958 0.845 -1.604 0.448 CP1 FNX 2 FNX N5 N1 N 0 1 N N N 20.098 36.015 -29.764 1.142 -0.336 0.098 N5 FNX 3 FNX C6 C2 C 0 1 N N S 20.804 36.565 -28.579 0.281 0.780 0.517 C6 FNX 4 FNX C7 C3 C 0 1 N N N 19.836 37.617 -27.986 0.796 2.089 -0.089 C7 FNX 5 FNX N8 N2 N 0 1 N N N 18.439 37.206 -27.822 2.234 2.228 0.199 N8 FNX 6 FNX C8A C4 C 0 1 N N N 17.945 36.164 -28.548 3.017 1.153 -0.084 C8A FNX 7 FNX C4A C5 C 0 1 N N N 18.800 35.495 -29.562 2.334 -0.038 -0.706 C4A FNX 8 FNX C4 C6 C 0 1 N N N 18.193 34.358 -30.305 3.267 -1.211 -0.739 C4 FNX 9 FNX O4 O2 O 0 1 N N N 18.816 33.748 -31.215 2.845 -2.298 -1.081 O4 FNX 10 FNX N3 N3 N 0 1 N N N 16.931 33.997 -29.988 4.542 -1.085 -0.403 N3 FNX 11 FNX C2 C7 C 0 1 N N N 16.203 34.658 -29.028 5.049 0.066 0.013 C2 FNX 12 FNX NA2 N4 N 0 1 N N N 14.935 34.232 -28.774 6.389 0.145 0.275 NA2 FNX 13 FNX N1 N5 N 0 1 N N N 16.710 35.713 -28.339 4.291 1.150 0.174 N1 FNX 14 FNX C9 C8 C 0 1 N N N 21.131 35.492 -27.525 -1.128 0.530 0.045 C9 FNX 15 FNX N10 N6 N 0 1 N N N 21.981 34.372 -27.940 -2.103 0.541 0.892 N10 FNX 16 FNX C14 C9 C 0 1 Y N N 22.505 33.405 -27.096 -3.387 0.313 0.462 C14 FNX 17 FNX C13 C10 C 0 1 Y N N 22.228 33.310 -25.727 -4.221 -0.550 1.173 C13 FNX 18 FNX C12 C11 C 0 1 Y N N 22.840 32.316 -24.928 -5.510 -0.774 0.737 C12 FNX 19 FNX C15 C12 C 0 1 Y N N 23.409 32.481 -27.624 -3.865 0.948 -0.684 C15 FNX 20 FNX C16 C13 C 0 1 Y N N 24.012 31.490 -26.842 -5.157 0.716 -1.110 C16 FNX 21 FNX C11 C14 C 0 1 Y N N 23.749 31.384 -25.469 -5.977 -0.146 -0.404 C11 FNX 22 FNX C C15 C 0 1 N N N 24.424 30.298 -24.637 -7.386 -0.396 -0.875 C FNX 23 FNX H1 H1 H 0 1 N N N 20.080 35.587 -31.756 1.444 -2.421 0.073 H1 FNX 24 FNX H2 H2 H 0 1 N N N 21.733 37.064 -28.891 0.290 0.856 1.604 H2 FNX 25 FNX H3 H3 H 0 1 N N N 20.219 37.901 -26.995 0.640 2.077 -1.168 H3 FNX 26 FNX H4 H4 H 0 1 N N N 19.850 38.494 -28.649 0.255 2.929 0.348 H4 FNX 27 FNX H5 H5 H 0 1 N N N 17.848 37.690 -27.177 2.603 3.045 0.570 H5 FNX 28 FNX H6 H6 H 0 1 N N N 19.184 34.804 -28.797 2.033 0.211 -1.723 H6 FNX 29 FNX H7 H7 H 0 1 N N N 14.557 33.457 -29.281 6.954 -0.635 0.155 H7 FNX 30 FNX H8 H8 H 0 1 N N N 14.382 34.694 -28.081 6.775 0.981 0.581 H8 FNX 31 FNX H9 H9 H 0 1 N N N 20.749 35.562 -26.517 -1.322 0.343 -1.000 H9 FNX 32 FNX H10 H10 H 0 1 N N N 21.537 34.006 -25.274 -3.858 -1.041 2.064 H10 FNX 33 FNX H11 H11 H 0 1 N N N 22.605 32.270 -23.875 -6.157 -1.443 1.286 H11 FNX 34 FNX H12 H12 H 0 1 N N N 23.652 32.533 -28.675 -3.226 1.621 -1.236 H12 FNX 35 FNX H13 H13 H 0 1 N N N 24.694 30.792 -27.305 -5.528 1.207 -1.998 H13 FNX 36 FNX H14 H14 H 0 1 N N N 25.373 30.681 -24.234 -7.395 -1.242 -1.562 H14 FNX 37 FNX H15 H15 H 0 1 N N N 23.763 30.008 -23.807 -8.022 -0.618 -0.018 H15 FNX 38 FNX H16 H16 H 0 1 N N N 24.623 29.421 -25.271 -7.761 0.491 -1.386 H16 FNX 39 # 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 FNX O3 CP1 DOUB N N 1 FNX O4 C4 DOUB N N 2 FNX CP1 N5 SING N N 3 FNX C4 N3 SING N N 4 FNX C4 C4A SING N N 5 FNX N3 C2 DOUB N N 6 FNX N5 C4A SING N N 7 FNX N5 C6 SING N N 8 FNX C4A C8A SING N N 9 FNX C2 NA2 SING N N 10 FNX C2 N1 SING N N 11 FNX C6 C7 SING N N 12 FNX C6 C9 SING N N 13 FNX C8A N1 DOUB N N 14 FNX C8A N8 SING N N 15 FNX C7 N8 SING N N 16 FNX N10 C9 DOUB N N 17 FNX N10 C14 SING N N 18 FNX C15 C14 DOUB Y N 19 FNX C15 C16 SING Y N 20 FNX C14 C13 SING Y N 21 FNX C16 C11 DOUB Y N 22 FNX C13 C12 DOUB Y N 23 FNX C11 C12 SING Y N 24 FNX C11 C SING N N 25 FNX CP1 H1 SING N N 26 FNX C6 H2 SING N N 27 FNX C7 H3 SING N N 28 FNX C7 H4 SING N N 29 FNX N8 H5 SING N N 30 FNX C4A H6 SING N N 31 FNX NA2 H7 SING N N 32 FNX NA2 H8 SING N N 33 FNX C9 H9 SING N N 34 FNX C13 H10 SING N N 35 FNX C12 H11 SING N N 36 FNX C15 H12 SING N N 37 FNX C16 H13 SING N N 38 FNX C H14 SING N N 39 FNX C H15 SING N N 40 FNX C H16 SING N N 41 # 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 FNX SMILES ACDLabs 12.01 "O=CN1C3C(NCC1[C@H]=Nc2ccc(cc2)C)=NC(=NC3=O)N" FNX InChI InChI 1.03 "InChI=1S/C15H16N6O2/c1-9-2-4-10(5-3-9)17-6-11-7-18-13-12(21(11)8-22)14(23)20-15(16)19-13/h2-6,8,11-12H,7H2,1H3,(H3,16,18,19,20,23)/b17-6+/t11-,12+/m1/s1" FNX InChIKey InChI 1.03 UDYJDSNAUDQZNM-RMTXVELISA-N FNX SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)N=C[C@@H]2CNC3=NC(=NC(=O)[C@H]3N2C=O)N" FNX SMILES CACTVS 3.385 "Cc1ccc(cc1)N=C[CH]2CNC3=NC(=NC(=O)[CH]3N2C=O)N" FNX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)N=C[C@@H]2CNC3=NC(=NC(=O)C3N2C=O)N" FNX SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)N=CC2CNC3=NC(=NC(=O)C3N2C=O)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 FNX "SYSTEMATIC NAME" ACDLabs 12.01 "(4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde" FNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(6~{S})-2-azanyl-6-[(4-methylphenyl)iminomethyl]-4-oxidanylidene-4~{a},6,7,8-tetrahydropteridine-5-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FNX "Create component" 2016-04-06 RCSB FNX "Other modification" 2016-04-06 RCSB FNX "Initial release" 2016-05-25 RCSB #