data_7RL
# 
_chem_comp.id                                    7RL 
_chem_comp.name                                  "N-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 Cl F N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-19 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        426.831 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7RL 
_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        7RV0 
_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 
7RL C10  C1  C  0 1 Y N N -17.538 -2.603 11.008 5.809  -3.088 -0.768 C10  7RL 1  
7RL C13  C2  C  0 1 Y N N -15.751 -4.545 11.860 3.574  -3.064 0.862  C13  7RL 2  
7RL C15  C3  C  0 1 Y N N -12.017 -2.275 12.509 0.444  2.401  -0.296 C15  7RL 3  
7RL C17  C4  C  0 1 Y N N -10.633 -0.713 13.278 -0.185 4.577  0.055  C17  7RL 4  
7RL C28  C5  C  0 1 Y N N -15.331 -5.243 17.976 -5.033 -1.634 -0.133 C28  7RL 5  
7RL C11  C6  C  0 1 Y N N -17.685 -3.186 12.244 5.643  -4.068 0.193  C11  7RL 6  
7RL C16  C7  C  0 1 Y N N -11.322 -1.159 12.153 0.891  3.609  0.258  C16  7RL 7  
7RL C25  C8  C  0 1 Y N N -17.526 -4.032 16.941 -3.899 -1.959 2.323  C25  7RL 8  
7RL C02  C9  C  0 1 N N N -11.426 -0.658 10.765 2.172  3.659  0.851  C02  7RL 9  
7RL C04  C10 C  0 1 N N N -12.925 -2.509 10.244 2.431  1.384  0.305  C04  7RL 10 
7RL C06  C11 C  0 1 N N N -14.448 -4.371 9.764  2.705  -0.995 -0.248 C06  7RL 11 
7RL C07  C12 C  0 1 Y N N -15.595 -3.961 10.630 3.743  -2.076 -0.090 C07  7RL 12 
7RL C08  C13 C  0 1 Y N N -16.480 -2.985 10.206 4.858  -2.091 -0.910 C08  7RL 13 
7RL C12  C14 C  0 1 Y N N -16.806 -4.163 12.663 4.526  -4.056 1.007  C12  7RL 14 
7RL C18  C15 C  0 1 Y N N -10.933 -1.586 14.310 -1.174 3.928  -0.581 C18  7RL 15 
7RL C20  C16 C  0 1 N N N -12.314 -3.586 14.505 -1.635 1.616  -1.462 C20  7RL 16 
7RL C21  C17 C  0 1 N N N -13.608 -3.429 15.190 -2.392 0.823  -0.428 C21  7RL 17 
7RL C23  C18 C  0 1 Y N N -15.188 -4.489 16.833 -3.835 -0.975 0.145  C23  7RL 18 
7RL C24  C19 C  0 1 Y N N -16.321 -3.908 16.294 -3.264 -1.149 1.404  C24  7RL 19 
7RL C27  C20 C  0 1 Y N N -16.558 -5.334 18.575 -5.605 -2.427 0.841  C27  7RL 20 
7RL F09  F1  F  0 1 N N N -16.331 -2.413 9.034  5.020  -1.133 -1.849 F09  7RL 21 
7RL N03  N1  N  0 1 N N N -12.211 -1.360 9.869  2.918  2.531  0.859  N03  7RL 22 
7RL N05  N2  N  0 1 N N N -13.735 -3.237 9.312  3.208  0.253  0.332  N05  7RL 23 
7RL N14  N3  N  0 1 N N N -12.841 -3.007 11.578 1.241  1.324  -0.245 N14  7RL 24 
7RL N19  N4  N  0 1 Y N N -11.756 -2.516 13.817 -0.806 2.623  -0.795 N19  7RL 25 
7RL N22  N5  N  0 1 N N N -13.945 -4.428 16.142 -3.224 -0.165 -0.813 N22  7RL 26 
7RL N26  N6  N  0 1 Y N N -17.620 -4.747 18.047 -5.029 -2.569 2.021  N26  7RL 27 
7RL O01  O1  O  0 1 N N N -10.836 0.309  10.394 2.594  4.692  1.342  O01  7RL 28 
7RL O30  O2  O  0 1 N N N -14.299 -2.490 14.935 -2.253 1.075  0.750  O30  7RL 29 
7RL CL29 CL1 CL 0 0 N N N -13.968 -6.028 18.680 -5.798 -1.452 -1.681 CL29 7RL 30 
7RL H101 H1  H  0 0 N N N -18.240 -1.856 10.668 6.681  -3.098 -1.404 H101 7RL 31 
7RL H131 H2  H  0 0 N N N -15.054 -5.298 12.198 2.701  -3.056 1.499  H131 7RL 32 
7RL H171 H3  H  0 0 N N N -9.987  0.151  13.335 -0.184 5.614  0.358  H171 7RL 33 
7RL H111 H4  H  0 0 N N N -18.493 -2.877 12.891 6.386  -4.843 0.307  H111 7RL 34 
7RL H251 H5  H  0 0 N N N -18.402 -3.542 16.543 -3.460 -2.103 3.299  H251 7RL 35 
7RL H062 H6  H  0 0 N N N -14.831 -4.927 8.896  2.495  -0.845 -1.307 H062 7RL 36 
7RL H061 H7  H  0 0 N N N -13.771 -5.017 10.343 1.791  -1.292 0.266  H061 7RL 37 
7RL H121 H8  H  0 0 N N N -16.944 -4.632 13.626 4.392  -4.827 1.752  H121 7RL 38 
7RL H181 H9  H  0 0 N N N -10.569 -1.526 15.325 -2.116 4.366  -0.877 H181 7RL 39 
7RL H201 H10 H  0 0 N N N -12.437 -4.401 13.777 -0.998 0.946  -2.040 H201 7RL 40 
7RL H202 H11 H  0 0 N N N -11.584 -3.886 15.271 -2.341 2.111  -2.130 H202 7RL 41 
7RL H241 H12 H  0 0 N N N -16.259 -3.358 15.367 -2.337 -0.656 1.657  H241 7RL 42 
7RL H271 H13 H  0 0 N N N -16.661 -5.894 19.493 -6.535 -2.936 0.637  H271 7RL 43 
7RL H031 H14 H  0 0 N N N -12.272 -1.039 8.924  3.802  2.539  1.257  H031 7RL 44 
7RL H051 H15 H  0 0 N N N -13.795 -2.947 8.357  4.090  0.279  0.735  H051 7RL 45 
7RL H221 H16 H  0 0 N N N -13.265 -5.134 16.340 -3.398 -0.313 -1.756 H221 7RL 46 
# 
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 
7RL F09 C08  SING N N 1  
7RL N05 C06  SING N N 2  
7RL N05 C04  SING N N 3  
7RL C06 C07  SING N N 4  
7RL N03 C04  SING N N 5  
7RL N03 C02  SING N N 6  
7RL C08 C07  DOUB Y N 7  
7RL C08 C10  SING Y N 8  
7RL C04 N14  DOUB N N 9  
7RL O01 C02  DOUB N N 10 
7RL C07 C13  SING Y N 11 
7RL C02 C16  SING N N 12 
7RL C10 C11  DOUB Y N 13 
7RL N14 C15  SING N N 14 
7RL C13 C12  DOUB Y N 15 
7RL C16 C15  DOUB Y N 16 
7RL C16 C17  SING Y N 17 
7RL C11 C12  SING Y N 18 
7RL C15 N19  SING Y N 19 
7RL C17 C18  DOUB Y N 20 
7RL N19 C18  SING Y N 21 
7RL N19 C20  SING N N 22 
7RL C20 C21  SING N N 23 
7RL O30 C21  DOUB N N 24 
7RL C21 N22  SING N N 25 
7RL N22 C23  SING N N 26 
7RL C24 C23  DOUB Y N 27 
7RL C24 C25  SING Y N 28 
7RL C23 C28  SING Y N 29 
7RL C25 N26  DOUB Y N 30 
7RL C28 C27  DOUB Y N 31 
7RL C28 CL29 SING N N 32 
7RL N26 C27  SING Y N 33 
7RL C10 H101 SING N N 34 
7RL C13 H131 SING N N 35 
7RL C17 H171 SING N N 36 
7RL C11 H111 SING N N 37 
7RL C25 H251 SING N N 38 
7RL C06 H062 SING N N 39 
7RL C06 H061 SING N N 40 
7RL C12 H121 SING N N 41 
7RL C18 H181 SING N N 42 
7RL C20 H201 SING N N 43 
7RL C20 H202 SING N N 44 
7RL C24 H241 SING N N 45 
7RL C27 H271 SING N N 46 
7RL N03 H031 SING N N 47 
7RL N05 H051 SING N N 48 
7RL N22 H221 SING N N 49 
# 
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 
7RL SMILES           ACDLabs              12.01 "Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccccc1F"                                                                                                                  
7RL InChI            InChI                1.03  "InChI=1S/C20H16ClFN6O2/c21-14-10-23-7-5-16(14)25-17(29)11-28-8-6-13-18(28)26-20(27-19(13)30)24-9-12-3-1-2-4-15(12)22/h1-8,10H,9,11H2,(H,23,25,29)(H2,24,26,27,30)" 
7RL InChIKey         InChI                1.03  HFBOQBMPCXGSLC-UHFFFAOYSA-N                                                                                                                                         
7RL SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2"                                                                                                                  
7RL SMILES           CACTVS               3.385 "Fc1ccccc1CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2"                                                                                                                  
7RL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2)F"                                                                                                              
7RL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2)F"                                                                                                              
# 
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 
7RL "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide"       
7RL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-chloranylpyridin-4-yl)-2-[2-[(2-fluorophenyl)methylamino]-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-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 
7RL "Create component" 2021-08-19 RCSB 
7RL "Initial release"  2022-11-09 RCSB 
# 
