data_7SO
# 
_chem_comp.id                                    7SO 
_chem_comp.name                                  "N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-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                               "C27 H19 Cl N8 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                    2022-08-19 
_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                        522.945 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7SO 
_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        7RV4 
_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 
7SO C10  C1  C  0 1 N N N -10.035 5.646 7.071  4.984  -2.249 0.597  C10  7SO 1  
7SO C11  C2  C  0 1 Y N N -9.199  5.574 5.905  6.104  -2.493 -0.260 C11  7SO 2  
7SO C12  C3  C  0 1 Y N N -9.379  4.678 4.871  7.317  -2.996 0.118  C12  7SO 3  
7SO C16  C4  C  0 1 Y N N -8.124  6.409 5.648  6.156  -2.265 -1.651 C16  7SO 4  
7SO C18  C5  C  0 1 Y N N -10.835 4.063 14.605 -0.988 1.691  -0.689 C18  7SO 5  
7SO C19  C6  C  0 1 Y N N -10.368 5.130 13.877 0.127  1.890  0.058  C19  7SO 6  
7SO C20  C7  C  0 1 Y N N -9.400  6.125 14.470 0.747  3.194  0.401  C20  7SO 7  
7SO C21  C8  C  0 1 Y N N -8.445  6.695 13.675 0.999  4.129  -0.598 C21  7SO 8  
7SO C22  C9  C  0 1 Y N N -7.513  7.573 14.252 1.581  5.352  -0.268 C22  7SO 9  
7SO C23  C10 C  0 1 N N N -6.568  8.201 13.357 1.844  6.321  -1.289 C23  7SO 10 
7SO C25  C11 C  0 1 Y N N -7.515  7.845 15.597 1.908  5.630  1.062  C25  7SO 11 
7SO C26  C12 C  0 1 Y N N -8.471  7.241 16.419 1.655  4.697  2.046  C26  7SO 12 
7SO C27  C13 C  0 1 Y N N -9.415  6.391 15.836 1.072  3.486  1.725  C27  7SO 13 
7SO C28  C14 C  0 1 N N N -12.197 2.122 14.291 -2.371 -0.239 -1.503 C28  7SO 14 
7SO C29  C15 C  0 1 N N N -13.476 2.401 15.017 -3.511 -0.488 -0.549 C29  7SO 15 
7SO C02  C16 C  0 1 N N N -10.790 5.733 11.353 1.683  0.081  1.229  C02  7SO 16 
7SO C03  C17 C  0 1 Y N N -10.881 4.990 12.588 0.599  0.561  0.461  C03  7SO 17 
7SO C04  C18 C  0 1 Y N N -11.632 3.838 12.592 -0.299 -0.358 -0.094 C04  7SO 18 
7SO C06  C19 C  0 1 N N N -12.296 4.029 10.428 0.901  -2.099 0.830  C06  7SO 19 
7SO C08  C20 C  0 1 N N N -11.728 5.888 9.064  2.914  -1.797 2.182  C08  7SO 20 
7SO C09  C21 C  0 1 N N N -10.721 5.751 8.029  4.065  -2.049 1.301  C09  7SO 21 
7SO C14  C22 C  0 1 N N N -8.093  4.304 2.751  9.471  -3.555 -1.033 C14  7SO 22 
7SO C31  C23 C  0 1 Y N N -14.928 1.485 16.864 -5.671 -1.368 -0.098 C31  7SO 23 
7SO C32  C24 C  0 1 Y N N -14.947 0.755 18.053 -7.001 -1.446 -0.512 C32  7SO 24 
7SO C34  C25 C  0 1 Y N N -16.128 0.623 18.756 -7.971 -1.790 0.408  C34  7SO 25 
7SO C36  C26 C  0 1 Y N N -17.282 1.768 17.064 -6.406 -1.980 2.093  C36  7SO 26 
7SO C37  C27 C  0 1 Y N N -16.114 1.948 16.341 -5.378 -1.644 1.236  C37  7SO 27 
7SO N05  N1  N  0 1 N N N -12.375 3.295 11.550 -0.104 -1.671 0.119  N05  7SO 28 
7SO N07  N2  N  0 1 N N N -11.585 5.196 10.336 1.804  -1.256 1.393  N07  7SO 29 
7SO N13  N3  N  0 1 Y N N -8.374  4.962 4.012  8.089  -3.072 -0.984 N13  7SO 30 
7SO N15  N4  N  0 1 Y N N -7.668  6.019 4.430  7.342  -2.610 -2.075 N15  7SO 31 
7SO N17  N5  N  0 1 Y N N -11.592 3.297 13.834 -1.245 0.352  -0.775 N17  7SO 32 
7SO N24  N6  N  0 1 N N N -5.814  8.648 12.618 2.052  7.090  -2.100 N24  7SO 33 
7SO N30  N7  N  0 1 N N N -13.711 1.566 16.117 -4.660 -1.030 -0.999 N30  7SO 34 
7SO N35  N8  N  0 1 Y N N -17.267 1.112 18.225 -7.652 -2.043 1.664  N35  7SO 35 
7SO O01  O1  O  0 1 N N N -10.211 6.760 11.127 2.486  0.849  1.728  O01  7SO 36 
7SO O38  O2  O  0 1 N N N -14.251 3.307 14.692 -3.394 -0.200 0.624  O38  7SO 37 
7SO CL33 CL1 CL 0 0 N N N -13.527 0.125 18.759 -7.431 -1.114 -2.161 CL33 7SO 38 
7SO H1   H1  H  0 1 N N N -10.146 3.924 4.771  7.606  -3.281 1.119  H1   7SO 39 
7SO H2   H2  H  0 1 N N N -7.735  7.196 6.277  5.354  -1.872 -2.259 H2   7SO 40 
7SO H3   H3  H  0 1 N N N -10.618 3.877 15.647 -1.583 2.471  -1.141 H3   7SO 41 
7SO H4   H4  H  0 1 N N N -8.408  6.473 12.619 0.745  3.909  -1.624 H4   7SO 42 
7SO H5   H5  H  0 1 N N N -6.784  8.520 16.017 2.359  6.577  1.319  H5   7SO 43 
7SO H6   H6  H  0 1 N N N -8.480  7.427 17.483 1.910  4.915  3.073  H6   7SO 44 
7SO H7   H7  H  0 1 N N N -10.170 5.932 16.457 0.872  2.762  2.501  H7   7SO 45 
7SO H8   H8  H  0 1 N N N -12.411 1.473 13.429 -2.059 -1.182 -1.951 H8   7SO 46 
7SO H9   H9  H  0 1 N N N -11.505 1.608 14.974 -2.696 0.446  -2.286 H9   7SO 47 
7SO H10  H10 H  0 1 N N N -12.821 3.680 9.551  1.019  -3.162 0.976  H10  7SO 48 
7SO H11  H11 H  0 1 N N N -11.796 6.961 9.296  2.605  -2.731 2.651  H11  7SO 49 
7SO H12  H12 H  0 1 N N N -12.677 5.547 8.626  3.196  -1.080 2.953  H12  7SO 50 
7SO H13  H13 H  0 1 N N N -7.253  4.809 2.252  10.153 -2.720 -0.873 H13  7SO 51 
7SO H14  H14 H  0 1 N N N -7.830  3.252 2.937  9.623  -4.302 -0.255 H14  7SO 52 
7SO H15  H15 H  0 1 N N N -8.983  4.351 2.107  9.666  -4.001 -2.009 H15  7SO 53 
7SO H16  H16 H  0 1 N N N -16.139 0.134 19.719 -9.003 -1.852 0.097  H16  7SO 54 
7SO H17  H17 H  0 1 N N N -18.213 2.162 16.684 -6.187 -2.195 3.128  H17  7SO 55 
7SO H18  H18 H  0 1 N N N -16.134 2.444 15.382 -4.360 -1.594 1.594  H18  7SO 56 
7SO H19  H19 H  0 1 N N N -12.960 0.973 16.406 -4.784 -1.184 -1.948 H19  7SO 57 
# 
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 
7SO C14 N13  SING N N 1  
7SO N13 N15  SING Y N 2  
7SO N13 C12  SING Y N 3  
7SO N15 C16  DOUB Y N 4  
7SO C12 C11  DOUB Y N 5  
7SO C16 C11  SING Y N 6  
7SO C11 C10  SING N N 7  
7SO C10 C09  TRIP N N 8  
7SO C09 C08  SING N N 9  
7SO C08 N07  SING N N 10 
7SO N07 C06  SING N N 11 
7SO N07 C02  SING N N 12 
7SO C06 N05  DOUB N N 13 
7SO O01 C02  DOUB N N 14 
7SO C02 C03  SING N N 15 
7SO N05 C04  SING N N 16 
7SO C03 C04  DOUB Y N 17 
7SO C03 C19  SING Y N 18 
7SO C04 N17  SING Y N 19 
7SO N24 C23  TRIP N N 20 
7SO C23 C22  SING N N 21 
7SO C21 C22  DOUB Y N 22 
7SO C21 C20  SING Y N 23 
7SO N17 C28  SING N N 24 
7SO N17 C18  SING Y N 25 
7SO C19 C20  SING N N 26 
7SO C19 C18  DOUB Y N 27 
7SO C22 C25  SING Y N 28 
7SO C28 C29  SING N N 29 
7SO C20 C27  DOUB Y N 30 
7SO O38 C29  DOUB N N 31 
7SO C29 N30  SING N N 32 
7SO C25 C26  DOUB Y N 33 
7SO C27 C26  SING Y N 34 
7SO N30 C31  SING N N 35 
7SO C37 C31  DOUB Y N 36 
7SO C37 C36  SING Y N 37 
7SO C31 C32  SING Y N 38 
7SO C36 N35  DOUB Y N 39 
7SO C32 C34  DOUB Y N 40 
7SO C32 CL33 SING N N 41 
7SO N35 C34  SING Y N 42 
7SO C12 H1   SING N N 43 
7SO C16 H2   SING N N 44 
7SO C18 H3   SING N N 45 
7SO C21 H4   SING N N 46 
7SO C25 H5   SING N N 47 
7SO C26 H6   SING N N 48 
7SO C27 H7   SING N N 49 
7SO C28 H8   SING N N 50 
7SO C28 H9   SING N N 51 
7SO C06 H10  SING N N 52 
7SO C08 H11  SING N N 53 
7SO C08 H12  SING N N 54 
7SO C14 H13  SING N N 55 
7SO C14 H14  SING N N 56 
7SO C14 H15  SING N N 57 
7SO C34 H16  SING N N 58 
7SO C36 H17  SING N N 59 
7SO C37 H18  SING N N 60 
7SO N30 H19  SING N N 61 
# 
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 
7SO SMILES           ACDLabs              12.01 "Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4cccc(C#N)c4)c3C2=O)cn1"                                                                                                                             
7SO InChI            InChI                1.03  "InChI=1S/C27H19ClN8O2/c1-34-14-19(12-32-34)5-3-9-35-17-31-26-25(27(35)38)21(20-6-2-4-18(10-20)11-29)15-36(26)16-24(37)33-23-7-8-30-13-22(23)28/h2,4,6-8,10,12-15,17H,9,16H2,1H3,(H,30,33,37)" 
7SO InChIKey         InChI                1.03  LGXHFVDKQXJKGL-UHFFFAOYSA-N                                                                                                                                                                    
7SO SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O"                                                                                                                             
7SO SMILES           CACTVS               3.385 "Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O"                                                                                                                             
7SO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5cccc(c5)C#N)C2=O"                                                                                                                             
7SO SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5cccc(c5)C#N)C2=O"                                                                                                                             
# 
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 
7SO "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide" 
7SO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-chloranylpyridin-4-yl)-2-[5-(3-cyanophenyl)-3-[3-(1-methylpyrazol-4-yl)prop-2-ynyl]-4-oxidanylidene-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 
7SO "Create component" 2021-08-19 RCSB 
7SO "Initial release"  2022-08-24 RCSB 
# 
