data_N7W
# 
_chem_comp.id                                    N7W 
_chem_comp.name                                  "~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H32 Cl N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-11-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        586.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N7W 
_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        6TFW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
N7W C4  C1  C  0 1 Y N N N N N -42.013 11.711 -1.620 -1.422 4.792  -0.634 C4  N7W 1  
N7W C5  C2  C  0 1 Y N N N N N -43.183 11.082 -1.399 -1.266 3.401  -0.500 C5  N7W 2  
N7W C6  C3  C  0 1 Y N N N N N -43.180 9.739  -1.264 0.017  2.885  -0.275 C6  N7W 3  
N7W N1  N1  N  0 1 Y N N N N N -42.037 9.039  -1.351 1.036  3.738  -0.197 N1  N7W 4  
N7W N3  N2  N  0 1 Y N N N N N -40.853 11.048 -1.705 -0.340 5.565  -0.542 N3  N7W 5  
N7W C2  C4  C  0 1 Y N N N N N -40.825 9.671  -1.571 0.846  5.038  -0.329 C2  N7W 6  
N7W CAL C5  C  0 1 Y N N N N N -43.521 13.239 -1.577 -3.455 3.862  -0.850 CAL N7W 7  
N7W CAM C6  C  0 1 Y N N N N N -44.106 12.064 -1.386 -2.608 2.823  -0.646 CAM N7W 8  
N7W CAN C7  C  0 1 Y N N N N N -45.427 12.034 -1.196 -2.967 1.386  -0.582 CAN N7W 9  
N7W CAO C8  C  0 1 Y N N N N N -44.322 7.754  -0.944 1.521  1.015  -0.049 CAO N7W 10 
N7W CAP C9  C  0 1 Y N N N N N -45.045 6.982  -1.852 1.757  -0.177 0.625  CAP N7W 11 
N7W CAQ C10 C  0 1 Y N N N N N -45.043 5.590  -1.769 3.040  -0.681 0.706  CAQ N7W 12 
N7W CAR C11 C  0 1 Y N N N N N -44.314 4.966  -0.761 4.093  0.001  0.114  CAR N7W 13 
N7W CAS C12 C  0 1 Y N N N N N -43.593 5.718  0.153  3.858  1.191  -0.559 CAS N7W 14 
N7W CAT C13 C  0 1 Y N N N N N -43.606 7.105  0.067  2.575  1.698  -0.641 CAT N7W 15 
N7W CAU C14 C  0 1 N N N N N N -44.834 2.883  -1.676 5.526  -1.726 0.904  CAU N7W 16 
N7W CAV C15 C  0 1 Y N N N N N -43.825 2.276  -2.416 6.980  -2.118 0.889  CAV N7W 17 
N7W CAW C16 C  0 1 Y N N N N N -42.522 2.264  -1.930 7.899  -1.311 0.245  CAW N7W 18 
N7W CAX C17 C  0 1 Y N N N N N -41.507 1.661  -2.663 9.235  -1.681 0.238  CAX N7W 19 
N7W CAY C18 C  0 1 Y N N N N N -41.804 1.070  -3.885 9.599  -2.854 0.880  CAY N7W 20 
N7W CAZ C19 C  0 1 Y N N N N N -43.112 1.091  -4.353 8.624  -3.611 1.503  CAZ N7W 21 
N7W CBA C20 C  0 1 Y N N N N N -46.266 12.647 -2.130 -4.014 0.963  0.235  CBA N7W 22 
N7W CBB C21 C  0 1 Y N N N N N -47.639 12.689 -1.897 -4.345 -0.380 0.291  CBB N7W 23 
N7W CBC C22 C  0 1 Y N N N N N -48.167 12.155 -0.735 -3.632 -1.305 -0.469 CBC N7W 24 
N7W CBD C23 C  0 1 Y N N N N N -47.337 11.570 0.213  -2.590 -0.883 -1.280 CBD N7W 25 
N7W CBE C24 C  0 1 Y N N N N N -45.964 11.531 -0.015 -2.260 0.456  -1.343 CBE N7W 26 
N7W CBF C25 C  0 1 N N N N N N -50.007 11.358 0.414  -3.184 -3.518 -1.218 CBF N7W 27 
N7W CBG C26 C  0 1 N N N N N N -51.532 11.465 0.496  -3.694 -4.948 -1.026 CBG N7W 28 
N7W CBH C27 C  0 1 N N N N N N -48.675 12.879 -3.937 -5.764 -0.071 2.178  CBH N7W 29 
N7W CBI C28 C  0 1 N N N N N N -49.592 13.741 -4.808 -6.970 -0.468 2.991  CBI N7W 30 
N7W CBJ C29 C  0 1 N N N N N N -49.381 13.383 -6.278 -7.164 0.529  4.135  CBJ N7W 31 
N7W CBK C30 C  0 1 N N N N N N -53.230 12.910 -0.383 -5.100 -4.861 -2.995 CBK N7W 32 
N7W CBL C31 C  0 1 N N N N N N -52.555 10.976 -1.631 -5.674 -6.335 -1.161 CBL N7W 33 
N7W NAC N3  N  0 1 Y N N N N N -42.227 13.018 -1.724 -2.751 5.036  -0.849 NAC N7W 34 
N7W NAD N4  N  0 1 N N N N N N -44.340 9.099  -1.047 0.220  1.523  -0.136 NAD N7W 35 
N7W NAE N5  N  0 1 Y N N N N N -44.116 1.706  -3.595 7.363  -3.225 1.494  NAE N7W 36 
N7W NAF N6  N  0 1 N N N N N N -48.516 13.316 -2.682 -5.398 -0.809 1.111  NAF N7W 37 
N7W NAG N7  N  0 1 N N N N N N -52.094 12.046 -0.733 -5.066 -5.052 -1.539 NAG N7W 38 
N7W OBM O1  O  0 1 N N N N N N -44.251 3.614  -0.593 5.356  -0.496 0.195  OBM N7W 39 
N7W OBN O2  O  0 1 N N N N N N -49.522 12.236 -0.605 -3.957 -2.625 -0.414 OBN N7W 40 
N7W OBO O3  O  0 1 N N N N N N -48.184 11.839 -4.373 -5.123 0.913  2.484  OBO N7W 41 
N7W CL1 CL1 CL 0 0 N N N N N N -42.690 4.923  1.395  5.176  2.045  -1.299 CL1 N7W 42 
N7W H1  H1  H  0 1 N N N N N N -39.901 9.115  -1.635 1.700  5.695  -0.259 H1  N7W 43 
N7W H2  H2  H  0 1 N N N N N N -44.013 14.200 -1.607 -4.522 3.776  -0.996 H2  N7W 44 
N7W H3  H3  H  0 1 N N N N N N -45.614 7.468  -2.630 0.938  -0.709 1.085  H3  N7W 45 
N7W H4  H4  H  0 1 N N N N N N -45.602 5.001  -2.481 3.224  -1.607 1.230  H4  N7W 46 
N7W H5  H5  H  0 1 N N N N N N -43.056 7.689  0.790  2.391  2.624  -1.165 H5  N7W 47 
N7W H6  H6  H  0 1 N N N N N N -45.400 3.571  -2.321 4.934  -2.506 0.425  H6  N7W 48 
N7W H7  H7  H  0 1 N N N N N N -45.511 2.113  -1.277 5.194  -1.599 1.935  H7  N7W 49 
N7W H8  H8  H  0 1 N N N N N N -42.298 2.725  -0.979 7.580  -0.403 -0.245 H8  N7W 50 
N7W H9  H9  H  0 1 N N N N N N -40.495 1.652  -2.286 9.975  -1.069 -0.257 H9  N7W 51 
N7W H10 H10 H  0 1 N N N N N N -41.025 0.599  -4.466 10.630 -3.173 0.894  H10 N7W 52 
N7W H11 H11 H  0 1 N N N N N N -43.354 0.633  -5.301 8.899  -4.526 2.005  H11 N7W 53 
N7W H12 H12 H  0 1 N N N N N N -45.853 13.085 -3.027 -4.565 1.682  0.823  H12 N7W 54 
N7W H13 H13 H  0 1 N N N N N N -47.752 11.150 1.117  -2.039 -1.602 -1.867 H13 N7W 55 
N7W H14 H14 H  0 1 N N N N N N -45.310 11.106 0.732  -1.451 0.783  -1.980 H14 N7W 56 
N7W H15 H15 H  0 1 N N N N N N -49.725 10.323 0.171  -2.138 -3.462 -0.920 H15 N7W 57 
N7W H16 H16 H  0 1 N N N N N N -49.567 11.641 1.382  -3.279 -3.236 -2.267 H16 N7W 58 
N7W H17 H17 H  0 1 N N N N N N -51.801 12.104 1.350  -3.049 -5.639 -1.569 H17 N7W 59 
N7W H18 H18 H  0 1 N N N N N N -51.954 10.460 0.643  -3.682 -5.198 0.035  H18 N7W 60 
N7W H19 H19 H  0 1 N N N N N N -49.354 14.804 -4.651 -7.854 -0.467 2.353  H19 N7W 61 
N7W H20 H20 H  0 1 N N N N N N -50.641 13.556 -4.532 -6.819 -1.467 3.401  H20 N7W 62 
N7W H21 H21 H  0 1 N N N N N N -50.040 14.002 -6.905 -6.280 0.527  4.772  H21 N7W 63 
N7W H22 H22 H  0 1 N N N N N N -48.332 13.568 -6.554 -7.315 1.527  3.725  H22 N7W 64 
N7W H23 H23 H  0 1 N N N N N N -49.619 12.320 -6.434 -8.036 0.241  4.723  H23 N7W 65 
N7W H24 H24 H  0 1 N N N N N N -52.889 13.711 0.289  -6.134 -4.873 -3.339 H24 N7W 66 
N7W H25 H25 H  0 1 N N N N N N -53.649 13.353 -1.298 -4.644 -3.904 -3.247 H25 N7W 67 
N7W H26 H26 H  0 1 N N N N N N -54.003 12.312 0.123  -4.547 -5.666 -3.479 H26 N7W 68 
N7W H27 H27 H  0 1 N N N N N N -51.707 10.327 -1.895 -5.083 -7.152 -1.575 H27 N7W 69 
N7W H28 H28 H  0 1 N N N N N N -53.328 10.380 -1.124 -5.699 -6.419 -0.075 H28 N7W 70 
N7W H29 H29 H  0 1 N N N N N N -52.975 11.420 -2.545 -6.689 -6.386 -1.554 H29 N7W 71 
N7W H30 H30 H  0 1 N N N N N N -41.528 13.715 -1.886 -3.140 5.916  -0.976 H30 N7W 72 
N7W H31 H31 H  0 1 N N N N N N -45.197 9.607  -0.964 -0.540 0.921  -0.099 H31 N7W 73 
N7W H32 H32 H  0 1 N N N N N N -49.043 14.095 -2.341 -5.862 -1.637 0.911  H32 N7W 74 
# 
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 
N7W CBJ CBI SING N N 1  
N7W CBI CBH SING N N 2  
N7W OBO CBH DOUB N N 3  
N7W CAZ CAY DOUB Y N 4  
N7W CAZ NAE SING Y N 5  
N7W CBH NAF SING N N 6  
N7W CAY CAX SING Y N 7  
N7W NAE CAV DOUB Y N 8  
N7W NAF CBB SING N N 9  
N7W CAX CAW DOUB Y N 10 
N7W CAV CAW SING Y N 11 
N7W CAV CAU SING N N 12 
N7W CBA CBB DOUB Y N 13 
N7W CBA CAN SING Y N 14 
N7W CBB CBC SING Y N 15 
N7W CAP CAQ DOUB Y N 16 
N7W CAP CAO SING Y N 17 
N7W CAQ CAR SING Y N 18 
N7W NAC C4  SING Y N 19 
N7W NAC CAL SING Y N 20 
N7W N3  C4  DOUB Y N 21 
N7W N3  C2  SING Y N 22 
N7W CAU OBM SING N N 23 
N7W CBL NAG SING N N 24 
N7W C4  C5  SING Y N 25 
N7W CAL CAM DOUB Y N 26 
N7W C2  N1  DOUB Y N 27 
N7W C5  CAM SING Y N 28 
N7W C5  C6  DOUB Y N 29 
N7W CAM CAN SING N N 30 
N7W N1  C6  SING Y N 31 
N7W C6  NAD SING N N 32 
N7W CAN CBE DOUB Y N 33 
N7W NAD CAO SING N N 34 
N7W CAO CAT DOUB Y N 35 
N7W CAR OBM SING N N 36 
N7W CAR CAS DOUB Y N 37 
N7W CBC OBN SING N N 38 
N7W CBC CBD DOUB Y N 39 
N7W NAG CBK SING N N 40 
N7W NAG CBG SING N N 41 
N7W OBN CBF SING N N 42 
N7W CBE CBD SING Y N 43 
N7W CAT CAS SING Y N 44 
N7W CAS CL1 SING N N 45 
N7W CBF CBG SING N N 46 
N7W C2  H1  SING N N 47 
N7W CAL H2  SING N N 48 
N7W CAP H3  SING N N 49 
N7W CAQ H4  SING N N 50 
N7W CAT H5  SING N N 51 
N7W CAU H6  SING N N 52 
N7W CAU H7  SING N N 53 
N7W CAW H8  SING N N 54 
N7W CAX H9  SING N N 55 
N7W CAY H10 SING N N 56 
N7W CAZ H11 SING N N 57 
N7W CBA H12 SING N N 58 
N7W CBD H13 SING N N 59 
N7W CBE H14 SING N N 60 
N7W CBF H15 SING N N 61 
N7W CBF H16 SING N N 62 
N7W CBG H17 SING N N 63 
N7W CBG H18 SING N N 64 
N7W CBI H19 SING N N 65 
N7W CBI H20 SING N N 66 
N7W CBJ H21 SING N N 67 
N7W CBJ H22 SING N N 68 
N7W CBJ H23 SING N N 69 
N7W CBK H24 SING N N 70 
N7W CBK H25 SING N N 71 
N7W CBK H26 SING N N 72 
N7W CBL H27 SING N N 73 
N7W CBL H28 SING N N 74 
N7W CBL H29 SING N N 75 
N7W NAC H30 SING N N 76 
N7W NAD H31 SING N N 77 
N7W NAF H32 SING N N 78 
# 
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 
N7W InChI            InChI                1.03  "InChI=1S/C31H32ClN7O3/c1-4-28(40)38-25-15-20(8-10-27(25)41-14-13-39(2)3)23-17-34-30-29(23)31(36-19-35-30)37-21-9-11-26(24(32)16-21)42-18-22-7-5-6-12-33-22/h5-12,15-17,19H,4,13-14,18H2,1-3H3,(H,38,40)(H2,34,35,36,37)" 
N7W InChIKey         InChI                1.03  WZMIGEKETGVQLI-UHFFFAOYSA-N                                                                                                                                                                                               
N7W SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23"                                                                                                                                                   
N7W SMILES           CACTVS               3.385 "CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23"                                                                                                                                                   
N7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5"                                                                                                                                                   
N7W SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           N7W 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N7W "Create component" 2019-11-14 PDBE 
N7W "Initial release"  2020-09-30 RCSB 
N7W "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            N7W 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CBJ 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
