data_1YJ
# 
_chem_comp.id                                    1YJ 
_chem_comp.name                                  "N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N7 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-05 
_chem_comp.pdbx_modified_date                    2013-08-09 
_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                        445.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1YJ 
_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        4LY3 
_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 
1YJ N3    N3    N 0 1 N N N -30.162 -2.123 20.441 5.775  -2.538 -0.203 N3    1YJ 1  
1YJ C2    C2    C 0 1 N N N -31.312 -1.680 19.910 6.251  -1.979 -1.349 C2    1YJ 2  
1YJ N1    N1    N 0 1 N N N -31.362 -0.955 18.764 6.257  -0.676 -1.531 N1    1YJ 3  
1YJ C8A   C8A   C 0 1 N N N -30.193 -0.632 18.173 5.791  0.153  -0.589 C8A   1YJ 4  
1YJ C4A   C4A   C 0 1 N N N -28.967 -1.009 18.736 5.297  -0.367 0.599  C4A   1YJ 5  
1YJ C4    C4    C 0 1 N N N -28.974 -1.758 19.914 5.289  -1.754 0.783  C4    1YJ 6  
1YJ N8    N8    N 0 1 N N N -30.267 0.104  17.061 5.800  1.524  -0.791 N8    1YJ 7  
1YJ C7    C7    C 0 1 N N N -28.992 0.511  16.433 5.656  2.418  0.367  C7    1YJ 8  
1YJ C6    C6    C 0 1 N N R -27.773 0.571  17.376 4.509  1.893  1.243  C6    1YJ 9  
1YJ N5    N5    N 0 1 N N N -27.775 -0.624 18.194 4.808  0.498  1.602  N5    1YJ 10 
1YJ C9    C9    C 0 1 N N N -27.612 1.720  18.393 3.195  1.950  0.463  C9    1YJ 11 
1YJ N10   N10   N 0 1 N N N -28.044 3.018  17.931 2.127  1.338  1.259  N10   1YJ 12 
1YJ "C4'" "C4'" C 0 1 Y N N -28.355 4.071  18.723 0.834  1.273  0.754  "C4'" 1YJ 13 
1YJ "C3'" "C3'" C 0 1 Y N N -29.242 4.997  18.159 0.555  1.785  -0.511 "C3'" 1YJ 14 
1YJ "C2'" "C2'" C 0 1 Y N N -29.700 6.101  18.873 -0.725 1.722  -1.013 "C2'" 1YJ 15 
1YJ "C1'" "C1'" C 0 1 Y N N -29.302 6.294  20.201 -1.745 1.144  -0.253 "C1'" 1YJ 16 
1YJ "C6'" "C6'" C 0 1 Y N N -28.427 5.362  20.774 -1.462 0.632  1.017  "C6'" 1YJ 17 
1YJ "C5'" "C5'" C 0 1 Y N N -27.974 4.250  20.059 -0.180 0.692  1.511  "C5'" 1YJ 18 
1YJ C11   C11   C 0 1 N N N -29.894 7.464  20.917 -3.118 1.076  -0.788 C11   1YJ 19 
1YJ N     N     N 0 1 N N N -29.697 7.679  22.220 -4.101 0.518  -0.054 N     1YJ 20 
1YJ CA    CA    C 0 1 N N S -30.279 8.763  23.001 -5.464 0.451  -0.586 CA    1YJ 21 
1YJ C     C     C 0 1 N N N -29.326 9.729  23.657 -6.181 1.745  -0.298 C     1YJ 22 
1YJ OX2   OX2   O 0 1 N N N -28.149 9.387  23.940 -7.452 1.911  -0.696 OX2   1YJ 23 
1YJ OX1   OX1   O 0 1 N N N -29.797 10.865 23.912 -5.611 2.633  0.291  OX1   1YJ 24 
1YJ CB    CB    C 0 1 N N N -30.969 8.057  24.169 -6.214 -0.706 0.078  CB    1YJ 25 
1YJ CG    CG    C 0 1 N N N -32.249 7.382  23.704 -5.559 -2.031 -0.316 CG    1YJ 26 
1YJ CD    CD    C 0 1 N N N -32.991 6.672  24.822 -6.298 -3.171 0.338  CD    1YJ 27 
1YJ OE1   OE1   O 0 1 N N N -33.938 5.944  24.427 -7.250 -2.945 1.047  OE1   1YJ 28 
1YJ OE2   OE2   O 0 1 N N N -32.658 6.826  26.032 -5.897 -4.435 0.134  OE2   1YJ 29 
1YJ O11   O11   O 0 1 N N N -30.648 8.161  20.249 -3.363 1.523  -1.892 O11   1YJ 30 
1YJ O4    O4    O 0 1 N N N -27.869 -2.239 20.547 4.859  -2.244 1.817  O4    1YJ 31 
1YJ N2    N2    N 0 1 N N N -32.457 -2.088 20.499 6.738  -2.795 -2.339 N2    1YJ 32 
1YJ H3    H3    H 0 1 N N N -28.765 -0.208 15.632 6.582  2.427  0.942  H3    1YJ 33 
1YJ H4    H4    H 0 1 N N N -29.133 1.512  15.999 5.425  3.427  0.026  H4    1YJ 34 
1YJ H5    H5    H 0 1 N N N -26.871 0.562  16.747 4.429  2.498  2.146  H5    1YJ 35 
1YJ H6    H6    H 0 1 N N N -27.446 -1.378 17.625 4.678  0.181  2.510  H6    1YJ 36 
1YJ H8    H8    H 0 1 N N N -28.198 1.466  19.289 2.941  2.989  0.253  H8    1YJ 37 
1YJ H9    H9    H 0 1 N N N -29.579 4.851  17.144 1.344  2.232  -1.097 H9    1YJ 38 
1YJ H10   H10   H 0 1 N N N -30.364 6.810  18.401 -0.940 2.120  -1.994 H10   1YJ 39 
1YJ H11   H11   H 0 1 N N N -28.095 5.506  21.792 -2.249 0.185  1.607  H11   1YJ 40 
1YJ H12   H12   H 0 1 N N N -27.329 3.528  20.537 0.041  0.292  2.490  H12   1YJ 41 
1YJ H13   H13   H 0 1 N N N -29.098 7.040  22.702 -3.906 0.162  0.827  H13   1YJ 42 
1YJ H14   H14   H 0 1 N N N -31.024 9.314  22.408 -5.426 0.288  -1.663 H14   1YJ 43 
1YJ H15   H15   H 0 1 N N N -27.701 10.111 24.362 -7.870 2.758  -0.489 H15   1YJ 44 
1YJ H16   H16   H 0 1 N N N -30.290 7.298  24.585 -6.175 -0.590 1.161  H16   1YJ 45 
1YJ H17   H17   H 0 1 N N N -31.212 8.797  24.946 -7.253 -0.702 -0.251 H17   1YJ 46 
1YJ H18   H18   H 0 1 N N N -32.912 8.148  23.275 -5.598 -2.148 -1.399 H18   1YJ 47 
1YJ H19   H19   H 0 1 N N N -31.993 6.643  22.930 -4.520 -2.035 0.013  H19   1YJ 48 
1YJ H20   H20   H 0 1 N N N -33.231 6.310  26.587 -6.402 -5.132 0.575  H20   1YJ 49 
1YJ H21   H21   H 0 1 N N N -33.340 -1.856 20.091 6.739  -3.757 -2.218 H21   1YJ 50 
1YJ H22   H22   H 0 1 N N N -32.422 -2.622 21.344 7.080  -2.409 -3.161 H22   1YJ 51 
1YJ H23   H23   H 0 1 N N N -30.185 -2.730 21.235 5.781  -3.502 -0.096 H23   1YJ 52 
1YJ H1    H1    H 0 1 N N N -30.771 0.938  17.285 5.901  1.889  -1.684 H1    1YJ 53 
1YJ H2    H2    H 0 1 N N N -26.547 1.791  18.660 3.305  1.406  -0.475 H2    1YJ 54 
1YJ H7    H7    H 0 1 N N N -27.311 3.344  17.334 2.323  0.979  2.138  H7    1YJ 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 
1YJ C7    N8    SING N N 1  
1YJ C7    C6    SING N N 2  
1YJ N8    C8A   SING N N 3  
1YJ C6    N5    SING N N 4  
1YJ C6    C9    SING N N 5  
1YJ N10   C9    SING N N 6  
1YJ N10   "C4'" SING N N 7  
1YJ "C3'" "C4'" DOUB Y N 8  
1YJ "C3'" "C2'" SING Y N 9  
1YJ C8A   C4A   DOUB N N 10 
1YJ C8A   N1    SING N N 11 
1YJ N5    C4A   SING N N 12 
1YJ "C4'" "C5'" SING Y N 13 
1YJ C4A   C4    SING N N 14 
1YJ N1    C2    DOUB N N 15 
1YJ "C2'" "C1'" DOUB Y N 16 
1YJ C2    N3    SING N N 17 
1YJ C2    N2    SING N N 18 
1YJ C4    N3    SING N N 19 
1YJ C4    O4    DOUB N N 20 
1YJ "C5'" "C6'" DOUB Y N 21 
1YJ "C1'" "C6'" SING Y N 22 
1YJ "C1'" C11   SING N N 23 
1YJ O11   C11   DOUB N N 24 
1YJ C11   N     SING N N 25 
1YJ N     CA    SING N N 26 
1YJ CA    C     SING N N 27 
1YJ CA    CB    SING N N 28 
1YJ C     OX1   DOUB N N 29 
1YJ C     OX2   SING N N 30 
1YJ CG    CB    SING N N 31 
1YJ CG    CD    SING N N 32 
1YJ OE1   CD    DOUB N N 33 
1YJ CD    OE2   SING N N 34 
1YJ C7    H3    SING N N 35 
1YJ C7    H4    SING N N 36 
1YJ C6    H5    SING N N 37 
1YJ N5    H6    SING N N 38 
1YJ C9    H8    SING N N 39 
1YJ "C3'" H9    SING N N 40 
1YJ "C2'" H10   SING N N 41 
1YJ "C6'" H11   SING N N 42 
1YJ "C5'" H12   SING N N 43 
1YJ N     H13   SING N N 44 
1YJ CA    H14   SING N N 45 
1YJ OX2   H15   SING N N 46 
1YJ CB    H16   SING N N 47 
1YJ CB    H17   SING N N 48 
1YJ CG    H18   SING N N 49 
1YJ CG    H19   SING N N 50 
1YJ OE2   H20   SING N N 51 
1YJ N2    H21   SING N N 52 
1YJ N2    H22   SING N N 53 
1YJ N3    H23   SING N N 54 
1YJ N8    H1    SING N N 55 
1YJ C9    H2    SING N N 56 
1YJ N10   H7    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 
1YJ SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O"                                                                                                                                                 
1YJ InChI            InChI                1.03  "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1" 
1YJ InChIKey         InChI                1.03  MSTNYGQPCMXVAQ-NEPJUHHUSA-N                                                                                                                                                                                  
1YJ SMILES_CANONICAL CACTVS               3.385 "NC1=NC2=C(N[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1"                                                                                                                                      
1YJ SMILES           CACTVS               3.385 "NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1"                                                                                                                                         
1YJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N"                                                                                                                                     
1YJ SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)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 
1YJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid"                               
1YJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[4-[[(6R)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]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 
1YJ "Create component" 2013-08-05 RCSB 
1YJ "Initial release"  2013-08-14 RCSB 
# 
