data_G7D # _chem_comp.id G7D _chem_comp.name "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N7 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-11 _chem_comp.pdbx_modified_date 2018-05-18 _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 457.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7D _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 6DDW _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 G7D C4 C1 C 0 1 N N N 23.117 3.347 0.572 -6.775 1.434 -0.897 C4 G7D 1 G7D C6 C2 C 0 1 Y N N 23.626 5.983 2.975 -3.959 -0.068 0.874 C6 G7D 2 G7D C7 C3 C 0 1 Y N N 23.729 7.082 2.137 -4.615 -0.949 1.728 C7 G7D 3 G7D C9 C4 C 0 1 N N N 23.720 6.187 4.359 -2.456 0.036 0.920 C9 G7D 4 G7D N1 N1 N 0 1 N N N 23.357 5.567 -1.063 -7.983 -0.339 0.848 N1 G7D 5 G7D N2 N2 N 0 1 N N N 23.096 4.225 -2.934 -10.050 0.295 0.053 N2 G7D 6 G7D N3 N3 N 0 1 N N N 23.053 3.221 -0.806 -8.120 1.291 -0.841 N3 G7D 7 G7D OE1 O1 O 0 1 N N N 31.604 -1.573 0.108 7.493 3.286 1.061 OE1 G7D 8 G7D CD C5 C 0 1 N N N 30.931 -1.201 1.098 6.773 3.303 0.091 CD G7D 9 G7D OE2 O2 O 0 1 N N N 30.228 -1.935 1.820 6.523 4.462 -0.539 OE2 G7D 10 G7D CG C6 C 0 1 N N N 30.984 0.290 1.476 6.156 2.023 -0.412 CG G7D 11 G7D CB C7 C 0 1 N N N 31.062 0.374 2.997 6.599 0.859 0.476 CB G7D 12 G7D CA C8 C 0 1 N N S 31.037 1.819 3.524 5.972 -0.440 -0.035 CA G7D 13 G7D C C9 C 0 1 N N N 31.889 2.800 2.679 6.504 -1.602 0.764 C G7D 14 G7D OXT O3 O 0 1 N N N 33.129 2.745 2.802 7.821 -1.860 0.777 OXT G7D 15 G7D O O4 O 0 1 N N N 31.272 3.640 1.982 5.745 -2.301 1.392 O G7D 16 G7D N N4 N 0 1 N N N 29.677 2.372 3.665 4.516 -0.371 0.113 N G7D 17 G7D CAT C10 C 0 1 N N N 28.837 2.035 4.654 3.723 -1.114 -0.683 CAT G7D 18 G7D OAU O5 O 0 1 N N N 29.119 1.157 5.471 4.215 -1.842 -1.524 OAU G7D 19 G7D CAR C11 C 0 1 Y N N 27.642 2.772 4.739 2.259 -1.045 -0.535 CAR G7D 20 G7D CAN C12 C 0 1 Y N N 26.661 2.456 5.678 1.430 -1.818 -1.362 CAN G7D 21 G7D CAO C13 C 0 1 Y N N 25.486 3.192 5.789 0.056 -1.746 -1.214 CAO G7D 22 G7D OAS O6 O 0 1 N N N 26.916 1.365 6.456 1.973 -2.631 -2.303 OAS G7D 23 G7D CAQ C14 C 0 1 Y N N 27.412 3.899 3.941 1.691 -0.213 0.436 CAQ G7D 24 G7D CAP C15 C 0 1 Y N N 26.236 4.651 4.042 0.335 -0.149 0.574 CAP G7D 25 G7D CAM C16 C 0 1 Y N N 25.250 4.296 4.973 -0.493 -0.911 -0.249 CAM G7D 26 G7D N10 N5 N 0 1 N N N 24.105 4.980 5.114 -1.874 -0.839 -0.100 N10 G7D 27 G7D N5 N6 N 0 1 Y N N 23.423 4.766 2.448 -4.641 0.675 0.025 N5 G7D 28 G7D C4A C17 C 0 1 Y N N 23.336 4.611 1.115 -5.965 0.606 0.012 C4A G7D 29 G7D O4 O7 O 0 1 N N N 22.995 2.342 1.278 -6.255 2.215 -1.673 O4 G7D 30 G7D C2 C18 C 0 1 N N N 23.161 4.359 -1.612 -8.684 0.407 0.030 C2 G7D 31 G7D C8A C19 C 0 1 Y N N 23.443 5.705 0.263 -6.639 -0.278 0.886 C8A G7D 32 G7D N8 N7 N 0 1 Y N N 23.627 6.929 0.763 -5.931 -1.039 1.720 N8 G7D 33 G7D H1 H1 H 0 1 N N N 23.890 8.064 2.557 -4.043 -1.551 2.418 H1 G7D 34 G7D H2 H2 H 0 1 N N N 24.473 6.967 4.544 -2.158 1.067 0.728 H2 G7D 35 G7D H3 H3 H 0 1 N N N 22.741 6.528 4.726 -2.101 -0.267 1.905 H3 G7D 36 G7D H4 H4 H 0 1 N N N 23.193 5.027 -3.523 -10.476 -0.326 0.665 H4 G7D 37 G7D H5 H5 H 0 1 N N N 22.950 3.322 -3.338 -10.591 0.836 -0.542 H5 G7D 38 G7D H6 H6 H 0 1 N N N 22.930 2.320 -1.223 -8.686 1.820 -1.425 H6 G7D 39 G7D H7 H7 H 0 1 N N N 30.278 -2.830 1.506 6.941 5.256 -0.179 H7 G7D 40 G7D H8 H8 H 0 1 N N N 31.872 0.760 1.028 5.070 2.109 -0.385 H8 G7D 41 G7D H9 H9 H 0 1 N N N 30.078 0.801 1.117 6.481 1.842 -1.437 H9 G7D 42 G7D H10 H10 H 0 1 N N N 30.205 -0.168 3.422 7.685 0.774 0.449 H10 G7D 43 G7D H11 H11 H 0 1 N N N 31.997 -0.103 3.326 6.274 1.041 1.501 H11 G7D 44 G7D H12 H12 H 0 1 N N N 31.488 1.797 4.527 6.225 -0.575 -1.086 H12 G7D 45 G7D H13 H13 H 0 1 N N N 33.530 3.436 2.287 8.115 -2.616 1.304 H13 G7D 46 G7D H14 H14 H 0 1 N N N 29.364 3.035 2.985 4.124 0.210 0.784 H14 G7D 47 G7D H15 H15 H 0 1 N N N 24.745 2.903 6.519 -0.588 -2.338 -1.848 H15 G7D 48 G7D H16 H16 H 0 1 N N N 27.789 1.039 6.269 2.159 -3.526 -1.989 H16 G7D 49 G7D H17 H17 H 0 1 N N N 28.165 4.197 3.226 2.326 0.380 1.077 H17 G7D 50 G7D H18 H18 H 0 1 N N N 26.088 5.507 3.401 -0.100 0.494 1.325 H18 G7D 51 G7D H19 H19 H 0 1 N N N 24.079 5.252 6.076 -2.452 -1.368 -0.672 H19 G7D 52 # 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 G7D N2 C2 SING N N 1 G7D C2 N1 DOUB N N 2 G7D C2 N3 SING N N 3 G7D N1 C8A SING N N 4 G7D N3 C4 SING N N 5 G7D OE1 CD DOUB N N 6 G7D C8A N8 DOUB Y N 7 G7D C8A C4A SING Y N 8 G7D C4 C4A SING N N 9 G7D C4 O4 DOUB N N 10 G7D N8 C7 SING Y N 11 G7D CD CG SING N N 12 G7D CD OE2 SING N N 13 G7D C4A N5 DOUB Y N 14 G7D CG CB SING N N 15 G7D O C DOUB N N 16 G7D C7 C6 DOUB Y N 17 G7D N5 C6 SING Y N 18 G7D C OXT SING N N 19 G7D C CA SING N N 20 G7D C6 C9 SING N N 21 G7D CB CA SING N N 22 G7D CA N SING N N 23 G7D N CAT SING N N 24 G7D CAQ CAP DOUB Y N 25 G7D CAQ CAR SING Y N 26 G7D CAP CAM SING Y N 27 G7D C9 N10 SING N N 28 G7D CAT CAR SING N N 29 G7D CAT OAU DOUB N N 30 G7D CAR CAN DOUB Y N 31 G7D CAM N10 SING N N 32 G7D CAM CAO DOUB Y N 33 G7D CAN CAO SING Y N 34 G7D CAN OAS SING N N 35 G7D C7 H1 SING N N 36 G7D C9 H2 SING N N 37 G7D C9 H3 SING N N 38 G7D N2 H4 SING N N 39 G7D N2 H5 SING N N 40 G7D N3 H6 SING N N 41 G7D OE2 H7 SING N N 42 G7D CG H8 SING N N 43 G7D CG H9 SING N N 44 G7D CB H10 SING N N 45 G7D CB H11 SING N N 46 G7D CA H12 SING N N 47 G7D OXT H13 SING N N 48 G7D N H14 SING N N 49 G7D CAO H15 SING N N 50 G7D OAS H16 SING N N 51 G7D CAQ H17 SING N N 52 G7D CAP H18 SING N N 53 G7D N10 H19 SING N N 54 # 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 G7D SMILES ACDLabs 12.01 "C2(c3nc(CNc1cc(c(C(NC(CCC(=O)O)C(O)=O)=O)cc1)O)cnc3N=C(N)N2)=O" G7D InChI InChI 1.03 "InChI=1S/C19H19N7O7/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-8-1-2-10(12(27)5-8)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21,27H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1" G7D InChIKey InChI 1.03 WEDDXRUKABMRIT-NSHDSACASA-N G7D SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2C(=O)N1" G7D SMILES CACTVS 3.385 "NC1=Nc2ncc(CNc3ccc(c(O)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)nc2C(=O)N1" G7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O" G7D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NCc2cnc3c(n2)C(=O)NC(=N3)N)O)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 G7D "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid" G7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[4-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-6-yl)methylamino]-2-oxidanyl-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 G7D "Create component" 2018-05-11 RCSB G7D "Initial release" 2018-05-23 RCSB #