data_6UV # _chem_comp.id 6UV _chem_comp.name "(2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-29 _chem_comp.pdbx_modified_date 2016-07-08 _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 454.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UV _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 5CG4 _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 6UV N1 N1 N 0 1 Y N N 56.991 -26.948 -2.780 6.203 -1.963 -0.078 N1 6UV 1 6UV C2 C1 C 0 1 Y N N 57.906 -27.902 -2.470 7.200 -1.748 0.756 C2 6UV 2 6UV NA2 N2 N 0 1 N N N 59.225 -27.624 -2.617 8.040 -2.803 1.058 NA2 6UV 3 6UV N3 N3 N 0 1 Y N N 57.544 -29.128 -2.014 7.442 -0.570 1.322 N3 6UV 4 6UV C4 C2 C 0 1 Y N N 56.251 -29.477 -1.839 6.675 0.483 1.075 C4 6UV 5 6UV NA4 N4 N 0 1 N N N 55.955 -30.710 -1.382 6.927 1.703 1.663 NA4 6UV 6 6UV C4A C3 C 0 1 Y N N 55.189 -28.487 -2.162 5.550 0.304 0.155 C4A 6UV 7 6UV N5 N5 N 0 1 Y N N 53.858 -28.721 -2.031 4.725 1.299 -0.154 N5 6UV 8 6UV C6 C4 C 0 1 Y N N 52.983 -27.726 -2.351 3.730 1.082 -0.988 C6 6UV 9 6UV C7 C5 C 0 1 Y N N 53.441 -26.486 -2.817 3.534 -0.181 -1.547 C7 6UV 10 6UV N8 N6 N 0 1 Y N N 54.748 -26.215 -2.962 4.339 -1.180 -1.253 N8 6UV 11 6UV C8A C6 C 0 1 Y N N 55.659 -27.166 -2.654 5.355 -0.981 -0.410 C8A 6UV 12 6UV C9 C7 C 0 1 N N N 51.484 -27.918 -2.219 2.793 2.208 -1.341 C9 6UV 13 6UV N10 N7 N 0 1 N N N 51.087 -28.550 -0.958 1.741 2.305 -0.326 N10 6UV 14 6UV CM C8 C 0 1 N N N 51.340 -27.909 0.329 1.932 3.159 0.848 CM 6UV 15 6UV C11 C9 C 0 1 Y N N 49.244 -32.309 -1.266 -1.792 0.152 -0.781 C11 6UV 16 6UV C12 C10 C 0 1 Y N N 50.548 -32.101 -1.697 -1.607 0.967 0.340 C12 6UV 17 6UV C13 C11 C 0 1 Y N N 51.150 -30.856 -1.588 -0.438 1.678 0.487 C13 6UV 18 6UV C14 C12 C 0 1 Y N N 50.446 -29.795 -1.029 0.561 1.585 -0.478 C14 6UV 19 6UV C15 C13 C 0 1 Y N N 49.131 -29.989 -0.586 0.380 0.774 -1.595 C15 6UV 20 6UV C16 C14 C 0 1 Y N N 48.533 -31.251 -0.693 -0.787 0.061 -1.748 C16 6UV 21 6UV C C15 C 0 1 N N N 48.673 -33.694 -1.409 -3.042 -0.615 -0.939 C 6UV 22 6UV O O1 O 0 1 N N N 48.704 -34.367 -0.410 -3.199 -1.327 -1.912 O 6UV 23 6UV N N8 N 0 1 N N N 48.209 -34.217 -2.563 -4.010 -0.526 -0.006 N 6UV 24 6UV CA C16 C 0 1 N N R 47.016 -33.772 -3.287 -5.251 -1.288 -0.163 CA 6UV 25 6UV CT C17 C 0 1 N N N 47.385 -32.667 -4.235 -5.057 -2.681 0.378 CT 6UV 26 6UV O1 O2 O 0 1 N N N 48.284 -31.874 -3.880 -6.069 -3.563 0.339 O1 6UV 27 6UV O2 O3 O 0 1 N N N 46.791 -32.570 -5.334 -3.992 -3.004 0.847 O2 6UV 28 6UV CB C18 C 0 1 N N N 46.244 -34.888 -4.028 -6.377 -0.594 0.607 CB 6UV 29 6UV CG C19 C 0 1 N N N 44.904 -34.374 -4.594 -6.658 0.772 -0.022 CG 6UV 30 6UV CD C20 C 0 1 N N N 44.036 -35.368 -5.354 -7.766 1.456 0.736 CD 6UV 31 6UV OE1 O4 O 0 1 N N N 42.877 -35.031 -5.697 -8.279 0.907 1.682 OE1 6UV 32 6UV OE2 O5 O 0 1 N N N 44.475 -36.501 -5.630 -8.184 2.675 0.360 OE2 6UV 33 6UV H1 H1 H 0 1 N N N 59.333 -26.690 -2.957 7.887 -3.674 0.659 H1 6UV 34 6UV H2 H2 H 0 1 N N N 59.685 -27.713 -1.733 8.782 -2.673 1.669 H2 6UV 35 6UV H3 H3 H 0 1 N N N 56.801 -31.221 -1.229 7.678 1.803 2.269 H3 6UV 36 6UV H4 H4 H 0 1 N N N 55.451 -30.634 -0.522 6.355 2.462 1.470 H4 6UV 37 6UV H5 H5 H 0 1 N N N 52.719 -25.723 -3.068 2.712 -0.340 -2.228 H5 6UV 38 6UV H6 H6 H 0 1 N N N 50.999 -26.933 -2.283 3.349 3.145 -1.378 H6 6UV 39 6UV H7 H7 H 0 1 N N N 51.139 -28.551 -3.050 2.343 2.014 -2.315 H7 6UV 40 6UV H8 H8 H 0 1 N N N 50.964 -28.551 1.139 1.563 4.161 0.632 H8 6UV 41 6UV H9 H9 H 0 1 N N N 52.422 -27.755 0.455 1.383 2.743 1.693 H9 6UV 42 6UV H10 H10 H 0 1 N N N 50.825 -26.938 0.362 2.993 3.207 1.093 H10 6UV 43 6UV H11 H11 H 0 1 N N N 51.103 -32.923 -2.124 -2.382 1.040 1.089 H11 6UV 44 6UV H12 H12 H 0 1 N N N 52.162 -30.711 -1.936 -0.295 2.308 1.353 H12 6UV 45 6UV H13 H13 H 0 1 N N N 48.578 -29.164 -0.161 1.157 0.704 -2.342 H13 6UV 46 6UV H14 H14 H 0 1 N N N 47.526 -31.406 -0.334 -0.926 -0.568 -2.615 H14 6UV 47 6UV H15 H15 H 0 1 N N N 48.726 -34.976 -2.959 -3.885 0.042 0.770 H15 6UV 48 6UV H16 H16 H 0 1 N N N 46.320 -33.346 -2.549 -5.513 -1.342 -1.220 H16 6UV 49 6UV H17 H17 H 0 1 N N N 48.421 -31.225 -4.560 -5.897 -4.444 0.698 H17 6UV 50 6UV H18 H18 H 0 1 N N N 46.043 -35.710 -3.325 -7.278 -1.206 0.564 H18 6UV 51 6UV H19 H19 H 0 1 N N N 46.863 -35.259 -4.858 -6.077 -0.460 1.646 H19 6UV 52 6UV H20 H20 H 0 1 N N N 45.132 -33.544 -5.279 -5.757 1.384 0.021 H20 6UV 53 6UV H21 H21 H 0 1 N N N 44.311 -33.998 -3.747 -6.957 0.639 -1.062 H21 6UV 54 6UV H22 H22 H 0 1 N N N 43.812 -36.992 -6.102 -8.898 3.073 0.877 H22 6UV 55 # 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 6UV OE1 CD DOUB N N 1 6UV OE2 CD SING N N 2 6UV CD CG SING N N 3 6UV O2 CT DOUB N N 4 6UV CG CB SING N N 5 6UV CT O1 SING N N 6 6UV CT CA SING N N 7 6UV CB CA SING N N 8 6UV CA N SING N N 9 6UV N8 C7 DOUB Y N 10 6UV N8 C8A SING Y N 11 6UV C7 C6 SING Y N 12 6UV N1 C8A DOUB Y N 13 6UV N1 C2 SING Y N 14 6UV C8A C4A SING Y N 15 6UV NA2 C2 SING N N 16 6UV N C SING N N 17 6UV C2 N3 DOUB Y N 18 6UV C6 C9 SING N N 19 6UV C6 N5 DOUB Y N 20 6UV C9 N10 SING N N 21 6UV C4A N5 SING Y N 22 6UV C4A C4 DOUB Y N 23 6UV N3 C4 SING Y N 24 6UV C4 NA4 SING N N 25 6UV C12 C13 DOUB Y N 26 6UV C12 C11 SING Y N 27 6UV C13 C14 SING Y N 28 6UV C C11 SING N N 29 6UV C O DOUB N N 30 6UV C11 C16 DOUB Y N 31 6UV C14 N10 SING N N 32 6UV C14 C15 DOUB Y N 33 6UV N10 CM SING N N 34 6UV C16 C15 SING Y N 35 6UV NA2 H1 SING N N 36 6UV NA2 H2 SING N N 37 6UV NA4 H3 SING N N 38 6UV NA4 H4 SING N N 39 6UV C7 H5 SING N N 40 6UV C9 H6 SING N N 41 6UV C9 H7 SING N N 42 6UV CM H8 SING N N 43 6UV CM H9 SING N N 44 6UV CM H10 SING N N 45 6UV C12 H11 SING N N 46 6UV C13 H12 SING N N 47 6UV C15 H13 SING N N 48 6UV C16 H14 SING N N 49 6UV N H15 SING N N 50 6UV CA H16 SING N N 51 6UV O1 H17 SING N N 52 6UV CB H18 SING N N 53 6UV CB H19 SING N N 54 6UV CG H20 SING N N 55 6UV CG H21 SING N N 56 6UV OE2 H22 SING N N 57 # 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 6UV InChI InChI 1.03 "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1" 6UV InChIKey InChI 1.03 FBOZXECLQNJBKD-CYBMUJFWSA-N 6UV SMILES_CANONICAL CACTVS 3.385 "CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O" 6UV SMILES CACTVS 3.385 "CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O" 6UV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O" 6UV SMILES "OpenEye OEToolkits" 2.0.5 "CN(Cc1cnc2c(n1)c(nc(n2)N)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 6UV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{R})-2-[[4-[[2,4-bis(azanyl)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 6UV "Create component" 2016-06-29 RCSB 6UV "Initial release" 2016-07-13 RCSB #