data_TGQ # _chem_comp.id TGQ _chem_comp.name "(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-01-25 _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 459.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TGQ _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 6F6Z _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 TGQ N3 N1 N 0 1 N N N 96.434 -7.669 34.717 2.783 2.593 -0.076 N3 TGQ 1 TGQ C2 C1 C 0 1 N N N 95.753 -6.729 33.936 3.639 2.758 -1.062 C2 TGQ 2 TGQ N1 N2 N 0 1 N N N 94.661 -6.988 33.227 4.598 1.831 -1.332 N1 TGQ 3 TGQ C8A C2 C 0 1 N N N 94.187 -8.295 33.280 4.686 0.695 -0.571 C8A TGQ 4 TGQ C4A C3 C 0 1 N N N 94.781 -9.295 34.012 3.805 0.514 0.457 C4A TGQ 5 TGQ C06 C4 C 0 1 N N N 95.975 -9.001 34.787 2.827 1.499 0.702 C06 TGQ 6 TGQ N8 N3 N 0 1 N N N 93.055 -8.562 32.537 5.649 -0.258 -0.840 N8 TGQ 7 TGQ C7 C5 C 0 1 N N N 92.454 -9.907 32.537 5.973 -1.259 0.187 C7 TGQ 8 TGQ C6 C6 C 0 1 N N R 93.448 -11.047 32.924 4.655 -1.794 0.768 C6 TGQ 9 TGQ N5 N4 N 0 1 N N N 94.275 -10.575 34.030 3.878 -0.645 1.261 N5 TGQ 10 TGQ C9 C7 C 0 1 N N N 92.718 -12.408 33.342 3.866 -2.523 -0.321 C9 TGQ 11 TGQ N10 N5 N 0 1 N N N 93.189 -13.007 34.605 2.561 -2.925 0.207 N10 TGQ 12 TGQ C15 C8 C 0 1 Y N N 92.789 -12.530 35.883 1.472 -2.068 0.097 C15 TGQ 13 TGQ C14 C9 C 0 1 Y N N 93.093 -13.066 37.140 1.622 -0.830 -0.521 C14 TGQ 14 TGQ C13 C10 C 0 1 Y N N 92.611 -12.468 38.307 0.546 0.020 -0.632 C13 TGQ 15 TGQ C12 C11 C 0 1 Y N N 91.807 -11.307 38.309 -0.699 -0.360 -0.123 C12 TGQ 16 TGQ C17 C12 C 0 1 Y N N 91.518 -10.807 37.060 -0.847 -1.604 0.497 C17 TGQ 17 TGQ C16 C13 C 0 1 Y N N 91.990 -11.388 35.893 0.232 -2.453 0.600 C16 TGQ 18 TGQ C C14 C 0 1 N N N 91.296 -10.699 39.621 -1.855 0.549 -0.240 C TGQ 19 TGQ N N6 N 0 1 N N N 90.310 -11.315 40.355 -3.055 0.181 0.251 N TGQ 20 TGQ CA C15 C 0 1 N N S 89.774 -10.832 41.643 -4.202 1.084 0.135 CA TGQ 21 TGQ CT C16 C 0 1 N N N 90.828 -11.250 42.717 -4.193 2.059 1.285 CT TGQ 22 TGQ O1 O1 O 0 1 N N N 91.781 -11.934 42.285 -3.317 2.005 2.115 O1 TGQ 23 TGQ O2 O2 O 0 1 N N N 90.647 -10.862 43.891 -5.157 2.987 1.386 O2 TGQ 24 TGQ CB C17 C 0 1 N N N 88.320 -11.378 42.014 -5.497 0.270 0.168 CB TGQ 25 TGQ CG C18 C 0 1 N N N 88.269 -12.670 42.861 -5.565 -0.631 -1.067 CG TGQ 26 TGQ CD C19 C 0 1 N N N 87.890 -12.470 44.357 -6.840 -1.432 -1.035 CD TGQ 27 TGQ OE1 O3 O 0 1 N N N 87.939 -13.467 45.130 -7.115 -2.296 -2.024 OE1 TGQ 28 TGQ OE2 O4 O 0 1 N N N 87.541 -11.329 44.740 -7.616 -1.297 -0.118 OE2 TGQ 29 TGQ O O5 O 0 1 N N N 91.814 -9.622 39.955 -1.725 1.631 -0.779 O TGQ 30 TGQ O4 O6 O 0 1 N N N 96.618 -9.789 35.488 2.025 1.359 1.616 O4 TGQ 31 TGQ NA2 N7 N 0 1 N N N 96.322 -5.447 33.957 3.562 3.889 -1.834 NA2 TGQ 32 TGQ CBG C20 C 0 1 N N N 94.116 -14.163 34.501 2.403 -4.231 0.852 CBG TGQ 33 TGQ H3 H3 H 0 1 N N N 91.622 -9.914 33.257 6.535 -2.077 -0.263 H3 TGQ 34 TGQ H4 H4 H 0 1 N N N 92.067 -10.113 31.528 6.563 -0.797 0.978 H4 TGQ 35 TGQ H5 H5 H 0 1 N N N 94.084 -11.260 32.052 4.866 -2.477 1.591 H5 TGQ 36 TGQ H6 H6 H 0 1 N N N 93.722 -10.655 34.859 3.427 -0.682 2.119 H6 TGQ 37 TGQ H8 H8 H 0 1 N N N 91.642 -12.201 33.443 3.724 -1.858 -1.173 H8 TGQ 38 TGQ H9 H9 H 0 1 N N N 92.876 -13.141 32.537 4.418 -3.407 -0.639 H9 TGQ 39 TGQ H10 H10 H 0 1 N N N 93.707 -13.952 37.208 2.584 -0.537 -0.914 H10 TGQ 40 TGQ H11 H11 H 0 1 N N N 92.866 -12.916 39.256 0.663 0.981 -1.112 H11 TGQ 41 TGQ H12 H12 H 0 1 N N N 90.898 -9.926 36.986 -1.808 -1.901 0.892 H12 TGQ 42 TGQ H13 H13 H 0 1 N N N 91.727 -10.935 34.949 0.117 -3.416 1.075 H13 TGQ 43 TGQ H14 H14 H 0 1 N N N 89.924 -12.160 39.986 -3.158 -0.682 0.682 H14 TGQ 44 TGQ H15 H15 H 0 1 N N N 89.723 -9.733 41.624 -4.141 1.631 -0.805 H15 TGQ 45 TGQ H16 H16 H 0 1 N N N 91.360 -11.168 44.439 -5.108 3.590 2.140 H16 TGQ 46 TGQ H17 H17 H 0 1 N N N 87.799 -10.589 42.575 -5.517 -0.345 1.068 H17 TGQ 47 TGQ H18 H18 H 0 1 N N N 87.785 -11.573 41.073 -6.352 0.947 0.171 H18 TGQ 48 TGQ H19 H19 H 0 1 N N N 87.526 -13.343 42.409 -5.545 -0.015 -1.967 H19 TGQ 49 TGQ H20 H20 H 0 1 N N N 89.262 -13.141 42.822 -4.710 -1.307 -1.070 H20 TGQ 50 TGQ H21 H21 H 0 1 N N N 87.677 -13.204 46.004 -7.945 -2.788 -1.960 H21 TGQ 51 TGQ H22 H22 H 0 1 N N N 97.144 -5.273 34.500 2.882 4.556 -1.650 H22 TGQ 52 TGQ H23 H23 H 0 1 N N N 95.906 -4.707 33.429 4.187 4.022 -2.563 H23 TGQ 53 TGQ H24 H24 H 0 1 N N N 94.386 -14.509 35.510 2.602 -4.136 1.920 H24 TGQ 54 TGQ H25 H25 H 0 1 N N N 93.623 -14.980 33.953 1.385 -4.589 0.703 H25 TGQ 55 TGQ H26 H26 H 0 1 N N N 95.025 -13.857 33.963 3.105 -4.940 0.414 H26 TGQ 56 TGQ H1 H1 H 0 1 N N N 94.204 -6.283 32.685 5.218 1.975 -2.064 H1 TGQ 57 TGQ H2 H2 H 0 1 N N N 93.281 -8.350 31.586 6.105 -0.266 -1.695 H2 TGQ 58 # 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 TGQ N8 C7 SING N N 1 TGQ N8 C8A SING N N 2 TGQ C7 C6 SING N N 3 TGQ C6 C9 SING N N 4 TGQ C6 N5 SING N N 5 TGQ N1 C8A SING N N 6 TGQ N1 C2 SING N N 7 TGQ C8A C4A DOUB N N 8 TGQ C9 N10 SING N N 9 TGQ C2 NA2 SING N N 10 TGQ C2 N3 DOUB N N 11 TGQ C4A N5 SING N N 12 TGQ C4A C06 SING N N 13 TGQ CBG N10 SING N N 14 TGQ N10 C15 SING N N 15 TGQ N3 C06 SING N N 16 TGQ C06 O4 DOUB N N 17 TGQ C15 C16 DOUB Y N 18 TGQ C15 C14 SING Y N 19 TGQ C16 C17 SING Y N 20 TGQ C17 C12 DOUB Y N 21 TGQ C14 C13 DOUB Y N 22 TGQ C13 C12 SING Y N 23 TGQ C12 C SING N N 24 TGQ C O DOUB N N 25 TGQ C N SING N N 26 TGQ N CA SING N N 27 TGQ CA CB SING N N 28 TGQ CA CT SING N N 29 TGQ CB CG SING N N 30 TGQ O1 CT DOUB N N 31 TGQ CT O2 SING N N 32 TGQ CG CD SING N N 33 TGQ CD OE2 DOUB N N 34 TGQ CD OE1 SING N N 35 TGQ C7 H3 SING N N 36 TGQ C7 H4 SING N N 37 TGQ C6 H5 SING N N 38 TGQ N5 H6 SING N N 39 TGQ C9 H8 SING N N 40 TGQ C9 H9 SING N N 41 TGQ C14 H10 SING N N 42 TGQ C13 H11 SING N N 43 TGQ C17 H12 SING N N 44 TGQ C16 H13 SING N N 45 TGQ N H14 SING N N 46 TGQ CA H15 SING N N 47 TGQ O2 H16 SING N N 48 TGQ CB H17 SING N N 49 TGQ CB H18 SING N N 50 TGQ CG H19 SING N N 51 TGQ CG H20 SING N N 52 TGQ OE1 H21 SING N N 53 TGQ NA2 H22 SING N N 54 TGQ NA2 H23 SING N N 55 TGQ CBG H24 SING N N 56 TGQ CBG H25 SING N N 57 TGQ CBG H26 SING N N 58 TGQ N1 H1 SING N N 59 TGQ N8 H2 SING N N 60 # 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 TGQ InChI InChI 1.03 "InChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,22,25,26,31)/t11-,13+/m1/s1" TGQ InChIKey InChI 1.03 ZHKQAQKGVKBJPP-YPMHNXCESA-N TGQ SMILES_CANONICAL CACTVS 3.385 "CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O" TGQ SMILES CACTVS 3.385 "CN(C[CH]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O" TGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O" TGQ SMILES "OpenEye OEToolkits" 2.0.6 "CN(CC1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O" # 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 TGQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TGQ "Create component" 2018-12-06 EBI TGQ "Initial release" 2019-01-30 RCSB #