data_2YE
#

_chem_comp.id                                   2YE
_chem_comp.name                                 "2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H16 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-30
_chem_comp.pdbx_modified_date                   2021-12-31
_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                       280.324
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2YE
_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       7R9L
_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
2YE  C4   C1   C  0  1  N  N  N  -36.303  -15.855  -17.953   3.518  -0.462   0.339  C4   2YE   1  
2YE  C6   C2   C  0  1  Y  N  N  -34.956  -15.381  -17.561   2.356   0.424   0.150  C6   2YE   2  
2YE  C7   C3   C  0  1  Y  N  N  -34.236  -14.485  -18.355   1.062  -0.097   0.192  C7   2YE   3  
2YE  C8   C4   C  0  1  Y  N  N  -32.984  -14.045  -17.952  -0.028   0.745   0.012  C8   2YE   4  
2YE  C10  C5   C  0  1  Y  N  N  -33.150  -15.356  -15.950   1.445   2.630  -0.246  C10  2YE   5  
2YE  N12  N1   N  0  1  N  N  N  -35.106  -16.687  -15.528   3.828   2.326  -0.105  N12  2YE   6  
2YE  C13  C6   C  0  1  Y  N  N  -32.220  -13.120  -18.820  -1.405   0.193   0.057  C13  2YE   7  
2YE  C15  C7   C  0  1  Y  N  N  -30.901  -11.169  -19.203  -3.777   0.456  -0.070  C15  2YE   8  
2YE  C17  C8   C  0  1  Y  N  N  -29.687   -9.614  -20.296  -5.971  -0.064  -0.060  C17  2YE   9  
2YE  C20  C9   C  0  1  Y  N  N  -30.846  -11.516  -20.569  -3.907  -0.926   0.170  C20  2YE  10  
2YE  C22  C10  C  0  1  Y  N  N  -32.122  -13.395  -20.184  -1.615  -1.169   0.285  C22  2YE  11  
2YE  C1   C11  C  0  1  N  N  N  -37.933  -17.001  -19.336   4.680  -2.570  -0.042  C1   2YE  12  
2YE  C11  C12  C  0  1  Y  N  N  -34.405  -15.806  -16.340   2.545   1.798  -0.068  C11  2YE  13  
2YE  C14  C13  C  0  1  Y  N  N  -31.599  -11.983  -18.308  -2.506   1.029  -0.122  C14  2YE  14  
2YE  C16  C14  C  0  1  Y  N  N  -30.136   -9.928  -19.070  -5.138   0.978  -0.206  C16  2YE  15  
2YE  C3   C15  C  0  1  N  N  N  -35.501  -17.018  -19.987   2.547  -1.993  -1.289  C3   2YE  16  
2YE  C9   C16  C  0  1  Y  N  N  -32.442  -14.487  -16.747   0.170   2.109  -0.210  C9   2YE  17  
2YE  N18  N2   N  0  1  Y  N  N  -30.103  -10.549  -21.203  -5.253  -1.206   0.176  N18  2YE  18  
2YE  N2   N3   N  0  1  N  N  N  -36.554  -16.595  -19.060   3.580  -1.641  -0.312  N2   2YE  19  
2YE  N21  N4   N  0  1  Y  N  N  -31.457  -12.611  -21.000  -2.826  -1.677   0.333  N21  2YE  20  
2YE  O5   O1   O  0  1  N  N  N  -37.239  -15.554  -17.237   4.424  -0.128   1.079  O5   2YE  21  
2YE  H1   H1   H  0  1  N  N  N  -34.656  -14.134  -19.286   0.909  -1.152   0.363  H1   2YE  22  
2YE  H2   H2   H  0  1  N  N  N  -32.727  -15.691  -15.014   1.590   3.687  -0.414  H2   2YE  23  
2YE  H3   H3   H  0  1  N  N  N  -34.571  -16.881  -14.706   4.597   1.734  -0.100  H3   2YE  24  
2YE  H4   H4   H  0  1  N  N  N  -35.980  -16.277  -15.267   3.957   3.287  -0.137  H4   2YE  25  
2YE  H5   H5   H  0  1  N  N  N  -29.085   -8.749  -20.531  -7.049  -0.008  -0.107  H5   2YE  26  
2YE  H6   H6   H  0  1  N  N  N  -32.606  -14.276  -20.579  -0.763  -1.819   0.423  H6   2YE  27  
2YE  H7   H7   H  0  1  N  N  N  -38.596  -16.606  -18.552   5.508  -2.360  -0.720  H7   2YE  28  
2YE  H8   H8   H  0  1  N  N  N  -38.243  -16.603  -20.314   5.015  -2.448   0.988  H8   2YE  29  
2YE  H9   H9   H  0  1  N  N  N  -37.996  -18.099  -19.350   4.337  -3.593  -0.193  H9   2YE  30  
2YE  H10  H10  H  0  1  N  N  N  -31.655  -11.740  -17.257  -2.379   2.087  -0.295  H10  2YE  31  
2YE  H11  H11  H  0  1  N  N  N  -29.965   -9.372  -18.160  -5.418   2.005  -0.388  H11  2YE  32  
2YE  H12  H12  H  0  1  N  N  N  -34.530  -16.634  -19.640   1.721  -2.491  -0.781  H12  2YE  33  
2YE  H13  H13  H  0  1  N  N  N  -35.467  -18.117  -20.027   2.182  -1.088  -1.774  H13  2YE  34  
2YE  H14  H14  H  0  1  N  N  N  -35.715  -16.621  -20.990   2.969  -2.662  -2.039  H14  2YE  35  
2YE  H15  H15  H  0  1  N  N  N  -31.465  -14.147  -16.438  -0.680   2.760  -0.349  H15  2YE  36  
2YE  H16  H16  H  0  1  N  N  N  -29.897  -10.532  -22.181  -5.638  -2.085   0.318  H16  2YE  37  
#   #
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
2YE  N18  C20  SING  Y  N   1  
2YE  N18  C17  SING  Y  N   2  
2YE  N21  C20  DOUB  Y  N   3  
2YE  N21  C22  SING  Y  N   4  
2YE  C20  C15  SING  Y  N   5  
2YE  C17  C16  DOUB  Y  N   6  
2YE  C22  C13  DOUB  Y  N   7  
2YE  C3   N2   SING  N  N   8  
2YE  C1   N2   SING  N  N   9  
2YE  C15  C16  SING  Y  N  10  
2YE  C15  C14  DOUB  Y  N  11  
2YE  N2   C4   SING  N  N  12  
2YE  C13  C14  SING  Y  N  13  
2YE  C13  C8   SING  N  N  14  
2YE  C7   C8   DOUB  Y  N  15  
2YE  C7   C6   SING  Y  N  16  
2YE  C4   C6   SING  N  N  17  
2YE  C4   O5   DOUB  N  N  18  
2YE  C8   C9   SING  Y  N  19  
2YE  C6   C11  DOUB  Y  N  20  
2YE  C9   C10  DOUB  Y  N  21  
2YE  C11  C10  SING  Y  N  22  
2YE  C11  N12  SING  N  N  23  
2YE  C7   H1   SING  N  N  24  
2YE  C10  H2   SING  N  N  25  
2YE  N12  H3   SING  N  N  26  
2YE  N12  H4   SING  N  N  27  
2YE  C17  H5   SING  N  N  28  
2YE  C22  H6   SING  N  N  29  
2YE  C1   H7   SING  N  N  30  
2YE  C1   H8   SING  N  N  31  
2YE  C1   H9   SING  N  N  32  
2YE  C14  H10  SING  N  N  33  
2YE  C16  H11  SING  N  N  34  
2YE  C3   H12  SING  N  N  35  
2YE  C3   H13  SING  N  N  36  
2YE  C3   H14  SING  N  N  37  
2YE  C9   H15  SING  N  N  38  
2YE  N18  H16  SING  N  N  39  
#   #
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
2YE  SMILES            ACDLabs               12.01  "CN(C)C(=O)c1cc(ccc1N)c1cc2cc[NH]c2nc1"  
2YE  InChI             InChI                 1.03   "InChI=1S/C16H16N4O/c1-20(2)16(21)13-8-10(3-4-14(13)17)12-7-11-5-6-18-15(11)19-9-12/h3-9H,17H2,1-2H3,(H,18,19)"  
2YE  InChIKey          InChI                 1.03   NYTIYMREXUPYRJ-UHFFFAOYSA-N  
2YE  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C(=O)c1cc(ccc1N)c2cnc3[nH]ccc3c2"  
2YE  SMILES            CACTVS                3.385  "CN(C)C(=O)c1cc(ccc1N)c2cnc3[nH]ccc3c2"  
2YE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)c1cc(ccc1N)c2cc3cc[nH]c3nc2"  
2YE  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)c1cc(ccc1N)c2cc3cc[nH]c3nc2"  
#   #
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
2YE  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide"  
2YE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-azanyl-~{N},~{N}-dimethyl-5-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2YE  "Create component"  2021-06-30  RCSB  
2YE  "Initial release"   2022-01-05  RCSB  
##
