data_FE1
#

_chem_comp.id                                   FE1
_chem_comp.name                                 "METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H26 N8 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        903R
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-03-27
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       450.494
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FE1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
FE1  OAZ   OAZ   O  0  1  N  N  N  30.506  60.777  57.049   -2.132  -2.434   0.430  OAZ   FE1   1  
FE1  CAU   CAU   C  0  1  N  N  N  29.428  61.366  56.996   -2.344  -1.323  -0.017  CAU   FE1   2  
FE1  NAV   NAV   N  0  1  N  N  N  29.315  62.676  57.273   -3.548  -1.028  -0.545  NAV   FE1   3  
FE1  CAW   CAW   C  0  1  N  N  N  30.474  63.496  57.658   -3.866   0.344  -0.963  CAW   FE1   4  
FE1  CAX   CAX   C  0  1  N  N  N  30.023  64.953  57.855   -5.168   0.778  -0.282  CAX   FE1   5  
FE1  CBA   CBA   C  0  1  N  N  N  28.024  63.368  57.204   -4.568  -2.072  -0.714  CBA   FE1   6  
FE1  CBB   CBB   C  0  1  N  N  N  28.184  64.499  56.192   -5.862  -1.611  -0.036  CBB   FE1   7  
FE1  CBC   CBC   C  0  1  N  N  N  29.209  65.531  56.680   -6.265  -0.243  -0.591  CBC   FE1   8  
FE1  CBD   CBD   C  0  1  N  N  N  28.515  66.823  57.066   -7.556   0.198   0.049  CBD   FE1   9  
FE1  OBG   OBG   O  0  1  N  N  N  29.053  67.614  57.830   -7.595   1.223   0.686  OBG   FE1  10  
FE1  OBE   OBE   O  0  1  N  N  N  27.192  67.163  56.541   -8.663  -0.549  -0.090  OBE   FE1  11  
FE1  CBF   CBF   C  0  1  N  N  N  26.948  68.391  55.846   -9.907  -0.124   0.527  CBF   FE1  12  
FE1  CAT   CAT   C  0  1  Y  N  N  28.195  60.578  56.610   -1.282  -0.299   0.018  CAT   FE1  13  
FE1  CAS   CAS   C  0  1  Y  N  N  27.741  59.536  57.429   -0.365  -0.277   1.073  CAS   FE1  14  
FE1  CAR   CAR   C  0  1  Y  N  N  26.602  58.812  57.074    0.624   0.679   1.103  CAR   FE1  15  
FE1  CAJ   CAJ   C  0  1  Y  N  N  25.903  59.119  55.898    0.711   1.625   0.085  CAJ   FE1  16  
FE1  CAK   CAK   C  0  1  Y  N  N  26.363  60.164  55.084   -0.201   1.606  -0.967  CAK   FE1  17  
FE1  CAL   CAL   C  0  1  Y  N  N  27.501  60.888  55.435   -1.189   0.648  -1.006  CAL   FE1  18  
FE1  N10   N10   N  0  1  N  N  N  24.783  58.420  55.543    1.711   2.590   0.118  N10   FE1  19  
FE1  CAB   CAB   C  0  1  N  N  N  24.286  57.330  56.370    1.733   3.657  -0.885  CAB   FE1  20  
FE1  C9    C9    C  0  1  N  N  N  24.064  58.735  54.316    2.744   2.539   1.156  C9    FE1  21  
FE1  C6    C6    C  0  1  Y  N  N  23.066  59.856  54.509    3.906   1.713   0.669  C6    FE1  22  
FE1  N5    N5    N  0  1  Y  N  N  22.117  59.777  55.475    3.881   0.405   0.811  N5    FE1  23  
FE1  C4A   C4A   C  0  1  Y  N  N  21.231  60.783  55.629    4.906  -0.321   0.376  C4A   FE1  24  
FE1  C8A   C8A   C  0  1  Y  N  N  21.291  61.900  54.795    6.021   0.314  -0.226  C8A   FE1  25  
FE1  N8    N8    N  0  1  Y  N  N  22.238  61.973  53.833    6.028   1.643  -0.356  N8    FE1  26  
FE1  C7    C7    C  0  1  Y  N  N  23.123  60.976  53.679    5.001   2.343   0.077  C7    FE1  27  
FE1  C4    C4    C  0  1  Y  N  N  20.256  60.728  56.612    4.935  -1.779   0.501  C4    FE1  28  
FE1  N4    N4    N  0  1  N  N  N  20.175  59.663  57.428    3.889  -2.466   1.076  N4    FE1  29  
FE1  N3    N3    N  0  1  Y  N  N  19.380  61.749  56.739    6.004  -2.415   0.042  N3    FE1  30  
FE1  C2    C2    C  0  1  Y  N  N  19.453  62.825  55.916    7.015  -1.755  -0.513  C2    FE1  31  
FE1  N1    N1    N  0  1  Y  N  N  20.403  62.907  54.956    7.040  -0.444  -0.650  N1    FE1  32  
FE1  N2    N2    N  0  1  N  N  N  18.575  63.833  56.066    8.098  -2.481  -0.971  N2    FE1  33  
FE1  HAW1  1HAW  H  0  0  N  N  N  31.237  63.450  56.867   -3.991   0.377  -2.045  HAW1  FE1  34  
FE1  HAW2  2HAW  H  0  0  N  N  N  30.900  63.113  58.597   -3.058   1.013  -0.666  HAW2  FE1  35  
FE1  HAX1  1HAX  H  0  0  N  N  N  30.937  65.560  57.937   -5.466   1.757  -0.657  HAX1  FE1  36  
FE1  HAX2  2HAX  H  0  0  N  N  N  29.392  64.992  58.755   -5.015   0.832   0.796  HAX2  FE1  37  
FE1  HBA1  1HBA  H  0  0  N  N  N  27.734  63.760  58.190   -4.750  -2.236  -1.776  HBA1  FE1  38  
FE1  HBA2  2HBA  H  0  0  N  N  N  27.234  62.674  56.881   -4.223  -2.997  -0.253  HBA2  FE1  39  
FE1  HBB1  1HBB  H  0  0  N  N  N  27.213  65.000  56.068   -5.702  -1.535   1.039  HBB1  FE1  40  
FE1  HBB2  2HBB  H  0  0  N  N  N  28.528  64.078  55.236   -6.654  -2.333  -0.236  HBB2  FE1  41  
FE1  HBC   HBC   H  0  1  N  N  N  29.909  65.760  55.863   -6.401  -0.315  -1.670  HBC   FE1  42  
FE1  HBF1  1HBF  H  0  0  N  N  N  26.000  68.317  55.292   -9.772  -0.052   1.606  HBF1  FE1  43  
FE1  HBF2  2HBF  H  0  0  N  N  N  27.771  68.583  55.141  -10.195   0.850   0.131  HBF2  FE1  44  
FE1  HBF3  3HBF  H  0  0  N  N  N  26.885  69.217  56.570  -10.689  -0.851   0.307  HBF3  FE1  45  
FE1  HAS   HAS   H  0  1  N  N  N  28.273  59.293  58.337   -0.432  -1.010   1.863  HAS   FE1  46  
FE1  HAR   HAR   H  0  1  N  N  N  26.257  58.010  57.709    1.333   0.696   1.917  HAR   FE1  47  
FE1  HAK   HAK   H  0  1  N  N  N  25.831  60.410  54.177   -0.131   2.341  -1.755  HAK   FE1  48  
FE1  HAL   HAL   H  0  1  N  N  N  27.848  61.689  54.799   -1.896   0.634  -1.821  HAL   FE1  49  
FE1  HAB1  1HAB  H  0  0  N  N  N  23.317  57.613  56.806    0.949   3.480  -1.621  HAB1  FE1  50  
FE1  HAB2  2HAB  H  0  0  N  N  N  25.005  57.125  57.177    1.563   4.617  -0.398  HAB2  FE1  51  
FE1  HAB3  3HAB  H  0  0  N  N  N  24.161  56.428  55.753    2.703   3.669  -1.383  HAB3  FE1  52  
FE1  H91   1H9   H  0  1  N  N  N  23.509  57.836  54.008    3.084   3.550   1.379  H91   FE1  53  
FE1  H92   2H9   H  0  1  N  N  N  24.793  59.043  53.552    2.330   2.088   2.058  H92   FE1  54  
FE1  H7    H7    H  0  1  N  N  N  23.880  61.041  52.912    5.005   3.418  -0.028  H7    FE1  55  
FE1  HN41  1HN4  H  0  0  N  N  N  20.970  59.647  58.034    3.926  -3.432   1.151  HN41  FE1  56  
FE1  HN42  2HN4  H  0  0  N  N  N  20.155  58.825  56.882    3.115  -1.983   1.407  HN42  FE1  57  
FE1  HN21  1HN2  H  0  0  N  N  N  17.848  63.864  56.752    8.850  -2.024  -1.380  HN21  FE1  58  
FE1  HN22  2HN2  H  0  0  N  N  N  18.757  64.547  55.390    8.106  -3.447  -0.884  HN22  FE1  59  
#   #
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
FE1  OAZ  CAU   DOUB  N  N   1  
FE1  CAU  NAV   SING  N  N   2  
FE1  CAU  CAT   SING  N  N   3  
FE1  NAV  CAW   SING  N  N   4  
FE1  NAV  CBA   SING  N  N   5  
FE1  CAW  CAX   SING  N  N   6  
FE1  CAW  HAW1  SING  N  N   7  
FE1  CAW  HAW2  SING  N  N   8  
FE1  CAX  CBC   SING  N  N   9  
FE1  CAX  HAX1  SING  N  N  10  
FE1  CAX  HAX2  SING  N  N  11  
FE1  CBA  CBB   SING  N  N  12  
FE1  CBA  HBA1  SING  N  N  13  
FE1  CBA  HBA2  SING  N  N  14  
FE1  CBB  CBC   SING  N  N  15  
FE1  CBB  HBB1  SING  N  N  16  
FE1  CBB  HBB2  SING  N  N  17  
FE1  CBC  CBD   SING  N  N  18  
FE1  CBC  HBC   SING  N  N  19  
FE1  CBD  OBG   DOUB  N  N  20  
FE1  CBD  OBE   SING  N  N  21  
FE1  OBE  CBF   SING  N  N  22  
FE1  CBF  HBF1  SING  N  N  23  
FE1  CBF  HBF2  SING  N  N  24  
FE1  CBF  HBF3  SING  N  N  25  
FE1  CAT  CAS   DOUB  Y  N  26  
FE1  CAT  CAL   SING  Y  N  27  
FE1  CAS  CAR   SING  Y  N  28  
FE1  CAS  HAS   SING  N  N  29  
FE1  CAR  CAJ   DOUB  Y  N  30  
FE1  CAR  HAR   SING  N  N  31  
FE1  CAJ  CAK   SING  Y  N  32  
FE1  CAJ  N10   SING  N  N  33  
FE1  CAK  CAL   DOUB  Y  N  34  
FE1  CAK  HAK   SING  N  N  35  
FE1  CAL  HAL   SING  N  N  36  
FE1  N10  CAB   SING  N  N  37  
FE1  N10  C9    SING  N  N  38  
FE1  CAB  HAB1  SING  N  N  39  
FE1  CAB  HAB2  SING  N  N  40  
FE1  CAB  HAB3  SING  N  N  41  
FE1  C9   C6    SING  N  N  42  
FE1  C9   H91   SING  N  N  43  
FE1  C9   H92   SING  N  N  44  
FE1  C6   N5    DOUB  Y  N  45  
FE1  C6   C7    SING  Y  N  46  
FE1  N5   C4A   SING  Y  N  47  
FE1  C4A  C8A   SING  Y  N  48  
FE1  C4A  C4    DOUB  Y  N  49  
FE1  C8A  N8    SING  Y  N  50  
FE1  C8A  N1    DOUB  Y  N  51  
FE1  N8   C7    DOUB  Y  N  52  
FE1  C7   H7    SING  N  N  53  
FE1  C4   N4    SING  N  N  54  
FE1  C4   N3    SING  Y  N  55  
FE1  N4   HN41  SING  N  N  56  
FE1  N4   HN42  SING  N  N  57  
FE1  N3   C2    DOUB  Y  N  58  
FE1  C2   N1    SING  Y  N  59  
FE1  C2   N2    SING  N  N  60  
FE1  N2   HN21  SING  N  N  61  
FE1  N2   HN22  SING  N  N  62  
#   #
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
FE1  SMILES            ACDLabs               10.04  "O=C(c3ccc(N(Cc1nc2c(nc1)nc(nc2N)N)C)cc3)N4CCC(C(=O)OC)CC4"  
FE1  SMILES_CANONICAL  CACTVS                3.341  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3"  
FE1  SMILES            CACTVS                3.341  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(C)Cc3cnc4nc(N)nc(N)c4n3"  
FE1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC"  
FE1  SMILES            "OpenEye OEToolkits"  1.5.0  "CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC"  
FE1  InChI             InChI                 1.03   "InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)"  
FE1  InChIKey          InChI                 1.03   UKCFUFHREWUXJJ-UHFFFAOYSA-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
FE1  "SYSTEMATIC NAME"  ACDLabs               10.04  "methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]piperidine-4-carboxylate"  
FE1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylpiperidine-4-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FE1  "Create component"   2006-03-27  RCSB  
FE1  "Modify descriptor"  2011-06-04  RCSB  
FE1  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FE1
_pdbx_chem_comp_synonyms.name        903R
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
