data_W5J
#

_chem_comp.id                                   W5J
_chem_comp.name                                 "N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H12 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-29
_chem_comp.pdbx_modified_date                   2020-12-11
_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                       220.228
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W5J
_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       5RSG
_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
W5J  C10   C1   C  0  1  Y  N  N  -44.287  -29.126  6.299  -1.593   2.282  -0.111  C10   W5J   1  
W5J  C15   C2   C  0  1  Y  N  N  -47.939  -29.004  4.575  -2.521  -1.707   0.224  C15   W5J   2  
W5J  C01   C3   C  0  1  N  N  N  -46.469  -29.072  2.106   0.375  -1.668  -1.009  C01   W5J   3  
W5J  C03   C4   C  0  1  N  N  N  -44.004  -29.248  2.405   1.683   0.131  -0.051  C03   W5J   4  
W5J  C04   C5   C  0  1  N  N  N  -43.871  -30.624  1.631   2.882  -0.774   0.235  C04   W5J   5  
W5J  C05   C6   C  0  1  N  N  N  -43.378  -31.808  2.481   4.153   0.029   0.131  C05   W5J   6  
W5J  C08   C7   C  0  1  Y  N  N  -45.391  -29.110  4.327  -0.667   0.172   0.019  C08   W5J   7  
W5J  C12   C8   C  0  1  Y  N  N  -46.545  -29.052  6.343  -3.059   0.517   0.066  C12   W5J   8  
W5J  C14   C9   C  0  1  Y  N  N  -48.585  -28.966  5.758  -3.857  -1.572   0.243  C14   W5J   9  
W5J  C16   C10  C  0  1  Y  N  N  -46.601  -29.064  4.969  -1.962  -0.363   0.102  C16   W5J  10  
W5J  N02   N1   N  0  1  N  N  N  -45.288  -29.132  2.949   0.444  -0.652   0.050  N02   W5J  11  
W5J  N09   N2   N  0  1  Y  N  N  -44.289  -29.126  5.006  -0.535   1.491  -0.086  N09   W5J  12  
W5J  N11   N3   N  0  1  Y  N  N  -45.368  -29.088  6.961  -2.824   1.825  -0.036  N11   W5J  13  
W5J  N13   N4   N  0  1  Y  N  N  -47.751  -29.005  6.799  -4.191  -0.245   0.159  N13   W5J  14  
W5J  O06   O1   O  0  1  N  N  N  -42.793  -31.496  3.456   5.340  -0.562   0.343  O06   W5J  15  
W5J  O07   O2   O  0  1  N  N  N  -43.475  -33.013  2.246   4.105   1.204  -0.144  O07   W5J  16  
W5J  H101  H1   H  0  0  N  N  N  -43.345  -29.159  6.826  -1.440   3.348  -0.193  H101  W5J  17  
W5J  H151  H2   H  0  0  N  N  N  -48.352  -28.991  3.577  -1.967  -2.633   0.276  H151  W5J  18  
W5J  H013  H3   H  0  0  N  N  N  -47.366  -28.982  2.736   1.224  -2.345  -0.918  H013  W5J  19  
W5J  H012  H4   H  0  0  N  N  N  -46.400  -28.199  1.440  -0.552  -2.233  -0.910  H012  W5J  20  
W5J  H011  H5   H  0  0  N  N  N  -46.535  -29.989  1.502   0.401  -1.180  -1.983  H011  W5J  21  
W5J  H031  H6   H  0  0  N  N  N  -43.260  -29.211  3.214   1.659   0.943   0.675  H031  W5J  22  
W5J  H032  H7   H  0  0  N  N  N  -43.827  -28.417  1.706   1.770   0.544  -1.056  H032  W5J  23  
W5J  H042  H8   H  0  0  N  N  N  -44.860  -30.884  1.226   2.795  -1.188   1.240  H042  W5J  24  
W5J  H041  H9   H  0  0  N  N  N  -43.162  -30.481  0.802   2.906  -1.587  -0.491  H041  W5J  25  
W5J  H141  H10  H  0  0  N  N  N  -49.659  -28.910  5.853  -4.563  -2.386   0.325  H141  W5J  26  
W5J  H131  H11  H  0  0  N  N  N  -48.015  -28.999  7.764  -5.097   0.102   0.166  H131  W5J  27  
W5J  H1    H12  H  0  1  N  N  N  -42.487  -32.275  3.905   6.127  -0.007   0.266  H1    W5J  28  
#   #
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
W5J  C04  C03   SING  N  N   1  
W5J  C04  C05   SING  N  N   2  
W5J  C01  N02   SING  N  N   3  
W5J  O07  C05   DOUB  N  N   4  
W5J  C03  N02   SING  N  N   5  
W5J  C05  O06   SING  N  N   6  
W5J  N02  C08   SING  N  N   7  
W5J  C08  C16   DOUB  Y  N   8  
W5J  C08  N09   SING  Y  N   9  
W5J  C15  C16   SING  Y  N  10  
W5J  C15  C14   DOUB  Y  N  11  
W5J  C16  C12   SING  Y  N  12  
W5J  N09  C10   DOUB  Y  N  13  
W5J  C14  N13   SING  Y  N  14  
W5J  C10  N11   SING  Y  N  15  
W5J  C12  N13   SING  Y  N  16  
W5J  C12  N11   DOUB  Y  N  17  
W5J  C10  H101  SING  N  N  18  
W5J  C15  H151  SING  N  N  19  
W5J  C01  H013  SING  N  N  20  
W5J  C01  H012  SING  N  N  21  
W5J  C01  H011  SING  N  N  22  
W5J  C03  H031  SING  N  N  23  
W5J  C03  H032  SING  N  N  24  
W5J  C04  H042  SING  N  N  25  
W5J  C04  H041  SING  N  N  26  
W5J  C14  H141  SING  N  N  27  
W5J  N13  H131  SING  N  N  28  
W5J  O06  H1    SING  N  N  29  
#   #
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
W5J  SMILES            ACDLabs               12.01  "c1nc2nccc2c(n1)N(C)CCC(O)=O"  
W5J  InChI             InChI                 1.03   "InChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13)"  
W5J  InChIKey          InChI                 1.03   GRUOKIVOQBHPDL-UHFFFAOYSA-N  
W5J  SMILES_CANONICAL  CACTVS                3.385  "CN(CCC(O)=O)c1ncnc2[nH]ccc12"  
W5J  SMILES            CACTVS                3.385  "CN(CCC(O)=O)c1ncnc2[nH]ccc12"  
W5J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(CCC(=O)O)c1c2cc[nH]c2ncn1"  
W5J  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(CCC(=O)O)c1c2cc[nH]c2ncn1"  
#   #
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
W5J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine"  
W5J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic 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
W5J  "Create component"  2020-09-29  RCSB  
W5J  "Initial release"   2020-12-16  RCSB  
##
