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 
# 
