data_30W
#

_chem_comp.id                                   30W
_chem_comp.name                                 "N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H7 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Acetyl 6-formylpterin"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-05-16
_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                       233.184
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    30W
_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       4PJ5
_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
30W  C4   C1  C  0  1  N  N  N  -88.745  63.138  93.736   0.298  -1.814  -0.001  C4   30W   1  
30W  C6   C2  C  0  1  Y  N  N  -89.780  66.283  92.291   2.904   0.754  -0.000  C6   30W   2  
30W  C11  C3  C  0  1  N  N  N  -83.522  61.437  95.641  -5.305   0.492  -0.001  C11  30W   3  
30W  C7   C4  C  0  1  Y  N  N  -88.605  67.031  92.395   2.129   1.925   0.001  C7   30W   4  
30W  C9   C5  C  0  1  N  N  N  -90.913  66.824  91.677   4.374   0.848  -0.000  C9   30W   5  
30W  C10  C6  C  0  1  N  N  N  -84.938  61.707  95.116  -3.799   0.521  -0.000  C10  30W   6  
30W  N1   N1  N  0  1  N  N  N  -86.419  64.653  93.923  -1.126   0.559   0.000  N1   30W   7  
30W  N2   N2  N  0  1  N  N  N  -85.230  62.996  94.915  -3.102  -0.632  -0.000  N2   30W   8  
30W  N3   N3  N  0  1  N  N  N  -87.588  62.597  94.327  -1.056  -1.791  -0.001  N3   30W   9  
30W  O10  O9  O  0  1  N  N  N  -85.697  60.778  94.897  -3.213   1.583   0.000  O10  30W  10  
30W  C2   C7  C  0  1  N  N  N  -86.397  63.394  94.384  -1.726  -0.606  -0.000  C2   30W  11  
30W  C8A  C8  C  0  1  Y  N  N  -87.513  65.179  93.370   0.213   0.666   0.000  C8A  30W  12  
30W  N8   N4  N  0  1  Y  N  N  -87.481  66.461  92.995   0.815   1.857   0.001  N8   30W  13  
30W  N5   N5  N  0  1  Y  N  N  -89.795  65.011  92.733   2.316  -0.439  -0.001  N5   30W  14  
30W  C4A  C9  C  0  1  Y  N  N  -88.706  64.456  93.292   0.999  -0.515  -0.001  C4A  30W  15  
30W  O4   O2  O  0  1  N  N  N  -89.792  62.488  93.671   0.912  -2.864   0.003  O4   30W  16  
30W  H1   H1  H  0  1  N  N  N  -83.374  60.353  95.757  -5.659  -0.029   0.889  H1   30W  17  
30W  H2   H2  H  0  1  N  N  N  -82.785  61.833  94.927  -5.688   1.512  -0.000  H2   30W  18  
30W  H3   H3  H  0  1  N  N  N  -83.392  61.931  96.615  -5.658  -0.029  -0.891  H3   30W  19  
30W  H4   H4  H  0  1  N  N  N  -88.567  68.041  92.015   2.615   2.889   0.002  H4   30W  20  
30W  H5   H5  H  0  1  N  N  N  -91.871  66.333  91.765   4.853   1.815   0.001  H5   30W  21  
30W  H8   H8  H  0  1  N  N  N  -84.555  63.689  95.169  -3.571  -1.482  -0.001  H8   30W  22  
30W  H9   H9  H  0  1  N  N  N  -87.596  61.670  94.702  -1.551  -2.625  -0.001  H9   30W  23  
30W  O9   O3  O  0  1  N  N  N  -90.791  67.985  90.963   5.045  -0.162  -0.001  O9   30W  24  
#   #
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
30W  C9   C6   SING  N  N   1  
30W  C6   C7   DOUB  Y  N   2  
30W  C6   N5   SING  Y  N   3  
30W  C7   N8   SING  Y  N   4  
30W  N5   C4A  DOUB  Y  N   5  
30W  N8   C8A  DOUB  Y  N   6  
30W  C4A  C8A  SING  Y  N   7  
30W  C4A  C4   SING  N  N   8  
30W  C8A  N1   SING  N  N   9  
30W  O4   C4   DOUB  N  N  10  
30W  C4   N3   SING  N  N  11  
30W  N1   C2   DOUB  N  N  12  
30W  N3   C2   SING  N  N  13  
30W  C2   N2   SING  N  N  14  
30W  O10  C10  DOUB  N  N  15  
30W  N2   C10  SING  N  N  16  
30W  C10  C11  SING  N  N  17  
30W  C11  H1   SING  N  N  18  
30W  C11  H2   SING  N  N  19  
30W  C11  H3   SING  N  N  20  
30W  C7   H4   SING  N  N  21  
30W  C9   H5   SING  N  N  22  
30W  N2   H8   SING  N  N  23  
30W  N3   H9   SING  N  N  24  
30W  C9   O9   DOUB  N  N  25  
#   #
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
30W  SMILES            ACDLabs               12.01  "O=C(NC2=Nc1ncc(nc1C(=O)N2)C=O)C"  
30W  InChI             InChI                 1.03   "InChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17)"  
30W  InChIKey          InChI                 1.03   DDBCPKAHJKOGKK-UHFFFAOYSA-N  
30W  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)NC1=Nc2ncc(C=O)nc2C(=O)N1"  
30W  SMILES            CACTVS                3.385  "CC(=O)NC1=Nc2ncc(C=O)nc2C(=O)N1"  
30W  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CC(=O)NC1=Nc2c(nc(cn2)C=O)C(=O)N1"  
30W  SMILES            "OpenEye OEToolkits"  1.9.2  "CC(=O)NC1=Nc2c(nc(cn2)C=O)C(=O)N1"  
#   #
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
30W  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide"  
30W  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "N-(6-methanoyl-4-oxidanylidene-3H-pteridin-2-yl)ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
30W  "Create component"   2014-05-16  RCSB  
30W  "Modify atom id"     2014-05-16  RCSB  
30W  "Initial release"    2014-07-02  RCSB  
30W  "Modify descriptor"  2014-09-05  RCSB  
30W  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     30W
_pdbx_chem_comp_synonyms.name        "Acetyl 6-formylpterin"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
