data_DVP
#

_chem_comp.id                                   DVP
_chem_comp.name                                 "METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H24 N8 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-08-31
_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                       436.467
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DVP
_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
DVP  CAY   CAY   C  0  1  N  N  N   -7.582  -16.242  41.651   -9.310  -3.139  -0.169  CAY   DVP   1  
DVP  OAX   OAX   O  0  1  N  N  N   -8.294  -15.519  40.620   -8.530  -1.994   0.265  OAX   DVP   2  
DVP  CAW   CAW   C  0  1  N  N  N   -8.275  -14.141  40.772   -7.192  -2.013   0.158  CAW   DVP   3  
DVP  OBF   OBF   O  0  1  N  N  N   -7.887  -13.640  41.831   -6.636  -2.984  -0.299  OBF   DVP   4  
DVP  CAV   CAV   C  0  1  N  N  N   -8.716  -13.193  39.621   -6.382  -0.824   0.608  CAV   DVP   5  
DVP  CAU   CAU   C  0  1  N  N  N  -10.079  -13.583  38.992   -4.895  -1.104   0.378  CAU   DVP   6  
DVP  CAT   CAT   C  0  1  N  N  N  -10.458  -12.664  37.796   -4.073   0.092   0.868  CAT   DVP   7  
DVP  CAI   CAI   C  0  1  N  N  N   -7.636  -13.171  38.539   -6.801   0.410  -0.194  CAI   DVP   8  
DVP  CAH   CAH   C  0  1  N  N  N   -7.931  -12.056  37.547   -6.000   1.624   0.290  CAH   DVP   9  
DVP  NAG   NAG   N  0  1  N  N  N   -9.273  -12.264  36.913   -4.568   1.308   0.208  NAG   DVP  10  
DVP  CAF   CAF   C  0  1  N  N  N   -9.424  -12.093  35.571   -3.723   2.119  -0.459  CAF   DVP  11  
DVP  OAA   OAA   O  0  1  N  N  N  -10.530  -12.241  35.053   -4.158   3.057  -1.099  OAA   DVP  12  
DVP  CAE   CAE   C  0  1  Y  N  N   -8.235  -11.672  34.686   -2.270   1.868  -0.414  CAE   DVP  13  
DVP  CAS   CAS   C  0  1  Y  N  N   -7.405  -10.642  35.131   -1.499   2.007  -1.572  CAS   DVP  14  
DVP  CAR   CAR   C  0  1  Y  N  N   -6.324  -10.198  34.385   -0.144   1.773  -1.527  CAR   DVP  15  
DVP  CAD   CAD   C  0  1  Y  N  N   -7.993  -12.253  33.453   -1.660   1.497   0.788  CAD   DVP  16  
DVP  CAC   CAC   C  0  1  Y  N  N   -6.917  -11.805  32.695   -0.305   1.259   0.825  CAC   DVP  17  
DVP  CAQ   CAQ   C  0  1  Y  N  N   -6.079  -10.780  33.157    0.460   1.398  -0.330  CAQ   DVP  18  
DVP  N10   N10   N  0  1  N  N  N   -5.021  -10.325  32.480    1.830   1.162  -0.287  N10   DVP  19  
DVP  C9    C9    C  0  1  N  N  N   -4.920  -10.345  31.035    2.466   0.768   0.972  C9    DVP  20  
DVP  C6    C6    C  0  1  Y  N  N   -4.016  -11.491  30.539    3.944   0.575   0.749  C6    DVP  21  
DVP  C7    C7    C  0  1  Y  N  N   -2.637  -11.474  30.813    4.825   1.623   1.015  C7    DVP  22  
DVP  N8    N8    N  0  1  Y  N  N   -1.841  -12.428  30.350    6.120   1.478   0.829  N8    DVP  23  
DVP  C8A   C8A   C  0  1  Y  N  N   -2.359  -13.442  29.637    6.595   0.314   0.379  C8A   DVP  24  
DVP  N1    N1    N  0  1  Y  N  N   -1.561  -14.430  29.160    7.902   0.115   0.171  N1    DVP  25  
DVP  C2    C2    C  0  1  Y  N  N   -2.078  -15.431  28.441    8.352  -1.041  -0.274  C2    DVP  26  
DVP  N2    N2    N  0  1  N  N  N   -1.299  -16.393  27.998    9.713  -1.183  -0.467  N2    DVP  27  
DVP  N3    N3    N  0  1  Y  N  N   -3.396  -15.474  28.169    7.567  -2.078  -0.546  N3    DVP  28  
DVP  C4    C4    C  0  1  Y  N  N   -4.252  -14.525  28.589    6.253  -2.008  -0.383  C4    DVP  29  
DVP  N4    N4    N  0  1  N  N  N   -5.535  -14.615  28.276    5.441  -3.085  -0.665  N4    DVP  30  
DVP  C4A   C4A   C  0  1  Y  N  N   -3.747  -13.458  29.344    5.695  -0.747   0.109  C4A   DVP  31  
DVP  N5    N5    N  0  1  Y  N  N   -4.552  -12.488  29.804    4.391  -0.582   0.310  N5    DVP  32  
DVP  HAY1  1HAY  H  0  0  N  N  N   -8.184  -16.255  42.572   -9.133  -3.319  -1.229  HAY1  DVP  33  
DVP  HAY2  2HAY  H  0  0  N  N  N   -6.620  -15.747  41.848   -9.013  -4.018   0.403  HAY2  DVP  34  
DVP  HAY3  3HAY  H  0  0  N  N  N   -7.401  -17.274  41.317  -10.369  -2.940  -0.005  HAY3  DVP  35  
DVP  HAV   HAV   H  0  1  N  N  N   -8.847  -12.194  40.061   -6.558  -0.645   1.668  HAV   DVP  36  
DVP  HAU1  1HAU  H  0  0  N  N  N  -10.854  -13.471  39.765   -4.603  -1.997   0.931  HAU1  DVP  37  
DVP  HAU2  2HAU  H  0  0  N  N  N  -10.014  -14.620  38.630   -4.714  -1.258  -0.686  HAU2  DVP  38  
DVP  HAT1  1HAT  H  0  0  N  N  N  -10.865  -11.736  38.223   -4.182   0.193   1.948  HAT1  DVP  39  
DVP  HAT2  2HAT  H  0  0  N  N  N  -11.181  -13.206  37.168   -3.023  -0.058   0.618  HAT2  DVP  40  
DVP  HAI1  1HAI  H  0  0  N  N  N   -7.627  -14.136  38.012   -6.601   0.241  -1.252  HAI1  DVP  41  
DVP  HAI2  2HAI  H  0  0  N  N  N   -6.655  -12.997  39.005   -7.865   0.595  -0.049  HAI2  DVP  42  
DVP  HAH1  1HAH  H  0  0  N  N  N   -7.160  -12.062  36.763   -6.267   1.849   1.322  HAH1  DVP  43  
DVP  HAH2  2HAH  H  0  0  N  N  N   -7.927  -11.091  38.076   -6.222   2.483  -0.343  HAH2  DVP  44  
DVP  HAS   HAS   H  0  1  N  N  N   -7.611  -10.177  36.084   -1.967   2.297  -2.502  HAS   DVP  45  
DVP  HAR   HAR   H  0  1  N  N  N   -5.685   -9.411  34.758    0.452   1.879  -2.421  HAR   DVP  46  
DVP  HAD   HAD   H  0  1  N  N  N   -8.631  -13.043  33.085   -2.253   1.390   1.684  HAD   DVP  47  
DVP  HAC   HAC   H  0  1  N  N  N   -6.723  -12.255  31.732    0.166   0.968   1.752  HAC   DVP  48  
DVP  H10   H10   H  0  1  N  N  N   -4.950   -9.359  32.730    2.363   1.259  -1.091  H10   DVP  49  
DVP  H91   1H9   H  0  1  N  N  N   -4.476   -9.393  30.709    2.310   1.547   1.718  H91   DVP  50  
DVP  H92   2H9   H  0  1  N  N  N   -5.927  -10.482  30.613    2.027  -0.166   1.324  H92   DVP  51  
DVP  H7    H7    H  0  1  N  N  N   -2.221  -10.674  31.408    4.440   2.564   1.379  H7    DVP  52  
DVP  HN21  1HN2  H  0  0  N  N  N   -0.444  -16.395  28.516   10.310  -0.442  -0.276  HN21  DVP  53  
DVP  HN22  2HN2  H  0  0  N  N  N   -1.101  -16.243  27.029   10.072  -2.023  -0.793  HN22  DVP  54  
DVP  HN41  1HN4  H  0  0  N  N  N   -5.800  -13.823  27.726    5.829  -3.912  -0.990  HN41  DVP  55  
DVP  HN42  2HN4  H  0  0  N  N  N   -6.082  -14.638  29.113    4.482  -3.015  -0.539  HN42  DVP  56  
#   #
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
DVP  CAY  OAX   SING  N  N   1  
DVP  CAY  HAY1  SING  N  N   2  
DVP  CAY  HAY2  SING  N  N   3  
DVP  CAY  HAY3  SING  N  N   4  
DVP  OAX  CAW   SING  N  N   5  
DVP  CAW  OBF   DOUB  N  N   6  
DVP  CAW  CAV   SING  N  N   7  
DVP  CAV  CAU   SING  N  N   8  
DVP  CAV  CAI   SING  N  N   9  
DVP  CAV  HAV   SING  N  N  10  
DVP  CAU  CAT   SING  N  N  11  
DVP  CAU  HAU1  SING  N  N  12  
DVP  CAU  HAU2  SING  N  N  13  
DVP  CAT  NAG   SING  N  N  14  
DVP  CAT  HAT1  SING  N  N  15  
DVP  CAT  HAT2  SING  N  N  16  
DVP  CAI  CAH   SING  N  N  17  
DVP  CAI  HAI1  SING  N  N  18  
DVP  CAI  HAI2  SING  N  N  19  
DVP  CAH  NAG   SING  N  N  20  
DVP  CAH  HAH1  SING  N  N  21  
DVP  CAH  HAH2  SING  N  N  22  
DVP  NAG  CAF   SING  N  N  23  
DVP  CAF  OAA   DOUB  N  N  24  
DVP  CAF  CAE   SING  N  N  25  
DVP  CAE  CAS   SING  Y  N  26  
DVP  CAE  CAD   DOUB  Y  N  27  
DVP  CAS  CAR   DOUB  Y  N  28  
DVP  CAS  HAS   SING  N  N  29  
DVP  CAR  CAQ   SING  Y  N  30  
DVP  CAR  HAR   SING  N  N  31  
DVP  CAD  CAC   SING  Y  N  32  
DVP  CAD  HAD   SING  N  N  33  
DVP  CAC  CAQ   DOUB  Y  N  34  
DVP  CAC  HAC   SING  N  N  35  
DVP  CAQ  N10   SING  N  N  36  
DVP  N10  C9    SING  N  N  37  
DVP  N10  H10   SING  N  N  38  
DVP  C9   C6    SING  N  N  39  
DVP  C9   H91   SING  N  N  40  
DVP  C9   H92   SING  N  N  41  
DVP  C6   C7    SING  Y  N  42  
DVP  C6   N5    DOUB  Y  N  43  
DVP  C7   N8    DOUB  Y  N  44  
DVP  C7   H7    SING  N  N  45  
DVP  N8   C8A   SING  Y  N  46  
DVP  C8A  N1    SING  Y  N  47  
DVP  C8A  C4A   DOUB  Y  N  48  
DVP  N1   C2    DOUB  Y  N  49  
DVP  C2   N2    SING  N  N  50  
DVP  C2   N3    SING  Y  N  51  
DVP  N2   HN21  SING  N  N  52  
DVP  N2   HN22  SING  N  N  53  
DVP  N3   C4    DOUB  Y  N  54  
DVP  C4   N4    SING  N  N  55  
DVP  C4   C4A   SING  Y  N  56  
DVP  N4   HN41  SING  N  N  57  
DVP  N4   HN42  SING  N  N  58  
DVP  C4A  N5    SING  Y  N  59  
#   #
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
DVP  SMILES            ACDLabs               10.04  "O=C(c3ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=O)OC)CC4"  
DVP  SMILES_CANONICAL  CACTVS                3.341  "COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2"  
DVP  SMILES            CACTVS                3.341  "COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2"  
DVP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N"  
DVP  SMILES            "OpenEye OEToolkits"  1.5.0  "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N"  
DVP  InChI             InChI                 1.03   "InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)"  
DVP  InChIKey          InChI                 1.03   NYNAFINLHQEHKU-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
DVP  "SYSTEMATIC NAME"  ACDLabs               10.04  "methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]piperidine-4-carboxylate"  
DVP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]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
DVP  "Create component"   2005-08-31  RCSB  
DVP  "Modify descriptor"  2011-06-04  RCSB  
DVP  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DVP
_pdbx_chem_comp_synonyms.name        "1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
