data_VZO
# 
_chem_comp.id                                    VZO 
_chem_comp.name                                  "N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H34 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-07 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        518.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VZO 
_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        8W5C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VZO C10 C1  C 0 1 Y N N N N N -0.610  -18.901 13.033 -2.220 1.390  -0.749 C10 VZO 1  
VZO N12 N1  N 0 1 Y N N N N N -2.055  -17.203 12.236 -2.042 -0.975 -0.884 N12 VZO 2  
VZO C13 C2  C 0 1 Y N N N N N -1.695  -17.382 10.994 -3.346 -1.075 -1.109 C13 VZO 3  
VZO C15 C3  C 0 1 Y N N N N N -0.989  -18.873 15.209 -0.094 1.984  -0.352 C15 VZO 4  
VZO C17 C4  C 0 1 N N N N N N 0.662   -20.548 14.430 -1.749 3.850  -0.500 C17 VZO 5  
VZO C20 C5  C 0 1 N N N N N N 5.142   -19.984 8.252  -8.708 -0.904 3.232  C20 VZO 6  
VZO C21 C6  C 0 1 N N N N N N -2.411  -16.477 10.031 -3.950 -2.406 -1.302 C21 VZO 7  
VZO C26 C7  C 0 1 Y N N N N N -4.431  -14.989 14.627 3.440  -0.529 -0.049 C26 VZO 8  
VZO C28 C8  C 0 1 Y N N N N N -6.455  -14.306 15.751 5.790  -0.808 0.324  C28 VZO 9  
VZO C01 C9  C 0 1 N N N N N N 1.442   -19.831 8.001  -7.755 -0.616 -0.401 C01 VZO 10 
VZO C02 C10 C 0 1 N N N N N N 2.790   -20.183 7.759  -8.401 -1.216 0.850  C02 VZO 11 
VZO N03 N2  N 0 1 N N N N N N 3.791   -19.640 8.489  -8.045 -0.403 2.021  N03 VZO 12 
VZO C04 C11 C 0 1 N N N N N N 3.477   -18.761 9.460  -6.587 -0.355 2.201  C04 VZO 13 
VZO C05 C12 C 0 1 N N N N N N 2.157   -18.407 9.701  -5.940 0.245  0.950  C05 VZO 14 
VZO N06 N3  N 0 1 N N N N N N 1.139   -18.962 8.969  -6.297 -0.568 -0.221 N06 VZO 15 
VZO C07 C13 C 0 1 N N N N N N -0.264  -18.613 9.191  -5.633 -0.067 -1.432 C07 VZO 16 
VZO C08 C14 C 0 1 Y N N N N N -0.707  -18.372 10.643 -4.154 0.065  -1.176 C08 VZO 17 
VZO C09 C15 C 0 1 Y N N N N N -0.174  -19.145 11.692 -3.589 1.312  -0.989 C09 VZO 18 
VZO C11 C16 C 0 1 Y N N N N N -1.545  -17.925 13.230 -1.463 0.200  -0.705 C11 VZO 19 
VZO N14 N4  N 0 1 Y N N N N N -0.301  -19.436 14.239 -1.357 2.439  -0.532 N14 VZO 20 
VZO C16 C17 C 0 1 Y N N N N N -1.797  -17.879 14.641 -0.074 0.623  -0.443 C16 VZO 21 
VZO C18 C18 C 0 1 N N N N N N 1.441   -20.395 15.762 -1.407 4.443  0.868  C18 VZO 22 
VZO C19 C19 C 0 1 N N N N N N -0.226  -21.835 14.431 -0.995 4.614  -1.590 C19 VZO 23 
VZO O22 O1  O 0 1 N N N N N N -2.122  -16.341 8.861  -5.152 -2.516 -1.410 O22 VZO 24 
VZO C23 C20 C 0 1 N N N N N N -2.836  -16.928 15.295 1.099  -0.250 -0.308 C23 VZO 25 
VZO N24 N5  N 0 1 N N N N N N -3.376  -15.969 14.413 2.313  0.285  -0.068 N24 VZO 26 
VZO O25 O2  O 0 1 N N N N N N -3.158  -17.028 16.473 0.976  -1.456 -0.413 O25 VZO 27 
VZO C27 C21 C 0 1 Y N N N N N -5.406  -15.238 15.621 4.667  0.012  0.308  C27 VZO 28 
VZO C29 C22 C 0 1 Y N N N N N -6.482  -13.201 14.857 5.629  -2.165 -0.025 C29 VZO 29 
VZO C30 C23 C 0 1 Y N N N N N -5.472  -13.052 13.880 4.357  -2.629 -0.361 C30 VZO 30 
VZO N31 N6  N 0 1 Y N N N N N -4.504  -13.953 13.789 3.324  -1.812 -0.368 N31 VZO 31 
VZO N32 N7  N 0 1 N N N N N N -7.480  -14.467 16.759 7.034  -0.305 0.675  N32 VZO 32 
VZO C33 C24 C 0 1 N N N N N N -7.128  -14.901 18.091 7.178  1.108  1.034  C33 VZO 33 
VZO C34 C25 C 0 1 N N N N N N -8.027  -16.113 18.486 8.640  1.401  1.375  C34 VZO 34 
VZO O35 O3  O 0 1 N N N N N N -8.351  -16.831 17.283 9.446  1.224  0.209  O35 VZO 35 
VZO C36 C26 C 0 1 N N N N N N -9.223  -17.949 17.497 10.837 1.474  0.421  C36 VZO 36 
VZO C37 C27 C 0 1 N N N N N N -7.629  -12.171 14.985 6.752  -3.055 -0.025 C37 VZO 37 
VZO N38 N8  N 0 1 N N N N N N -8.487  -11.443 15.130 7.642  -3.760 -0.025 N38 VZO 38 
VZO H1  H1  H 0 1 N N N N N N -0.940  -19.131 16.257 0.769  2.606  -0.164 H1  VZO 39 
VZO H2  H2  H 0 1 N N N N N N 1.371   -20.593 13.590 -2.822 3.933  -0.674 H2  VZO 40 
VZO H3  H3  H 0 1 N N N N N N 5.789   -19.433 8.951  -8.402 -1.933 3.415  H3  VZO 41 
VZO H4  H4  H 0 1 N N N N N N 5.277   -21.065 8.402  -8.427 -0.284 4.083  H4  VZO 42 
VZO H5  H5  H 0 1 N N N N N N 5.411   -19.721 7.218  -9.789 -0.865 3.096  H5  VZO 43 
VZO H6  H6  H 0 1 N N N N N N -3.245  -15.905 10.409 -3.320 -3.283 -1.347 H6  VZO 44 
VZO H7  H7  H 0 1 N N N N N N 1.051   -19.409 7.063  -7.995 -1.234 -1.266 H7  VZO 45 
VZO H8  H8  H 0 1 N N N N N N 2.859   -21.272 7.895  -9.485 -1.225 0.730  H8  VZO 46 
VZO H9  H9  H 0 1 N N N N N N 3.865   -19.180 10.400 -6.347 0.263  3.066  H9  VZO 47 
VZO H10 H10 H 0 1 N N N N N N 2.092   -17.319 9.555  -6.300 1.264  0.808  H10 VZO 48 
VZO H11 H11 H 0 1 N N N N N N -0.469  -17.692 8.625  -5.799 -0.766 -2.252 H11 VZO 49 
VZO H12 H12 H 0 1 N N N N N N -0.877  -19.434 8.790  -6.045 0.907  -1.695 H12 VZO 50 
VZO H13 H13 H 0 1 N N N N N N 0.556   -19.914 11.487 -4.195 2.205  -1.029 H13 VZO 51 
VZO H14 H14 H 0 1 N N N N N N 2.145   -21.233 15.874 -1.699 5.493  0.892  H14 VZO 52 
VZO H15 H15 H 0 1 N N N N N N 1.998   -19.447 15.754 -1.944 3.899  1.645  H15 VZO 53 
VZO H16 H16 H 0 1 N N N N N N 0.732   -20.397 16.603 -0.334 4.360  1.042  H16 VZO 54 
VZO H17 H17 H 0 1 N N N N N N 0.411   -22.721 14.569 0.078  4.531  -1.416 H17 VZO 55 
VZO H18 H18 H 0 1 N N N N N N -0.955  -21.777 15.253 -1.239 4.191  -2.565 H18 VZO 56 
VZO H19 H19 H 0 1 N N N N N N -0.759  -21.913 13.472 -1.287 5.664  -1.566 H19 VZO 57 
VZO H20 H20 H 0 1 N N N N N N -2.971  -15.961 13.499 2.400  1.237  0.093  H20 VZO 58 
VZO H21 H21 H 0 1 N N N N N N -5.349  -16.109 16.256 4.749  1.057  0.568  H21 VZO 59 
VZO H22 H22 H 0 1 N N N N N N -5.489  -12.206 13.209 4.218  -3.667 -0.624 H22 VZO 60 
VZO H23 H23 H 0 1 N N N N N N -7.931  -13.580 16.855 7.808  -0.888 0.682  H23 VZO 61 
VZO H24 H24 H 0 1 N N N N N N -6.071  -15.204 18.113 6.869  1.730  0.193  H24 VZO 62 
VZO H25 H25 H 0 1 N N N N N N -7.288  -14.077 18.802 6.551  1.329  1.898  H25 VZO 63 
VZO H26 H26 H 0 1 N N N N N N -8.949  -15.754 18.967 8.732  2.429  1.728  H26 VZO 64 
VZO H27 H27 H 0 1 N N N N N N -7.484  -16.771 19.180 8.974  0.718  2.156  H27 VZO 65 
VZO H28 H28 H 0 1 N N N N N N -9.425  -18.446 16.537 11.381 1.317  -0.511 H28 VZO 66 
VZO H29 H29 H 0 1 N N N N N N -8.744  -18.661 18.185 10.975 2.503  0.753  H29 VZO 67 
VZO H30 H30 H 0 1 N N N N N N -10.169 -17.597 17.934 11.217 0.792  1.182  H30 VZO 68 
VZO H31 H31 H 0 1 N N N N N N 0.908   -20.764 8.234  -8.135 0.394  -0.558 H31 VZO 69 
VZO H32 H32 H 0 1 N N N N N N 2.996   -19.931 6.708  -8.042 -2.235 0.992  H32 VZO 70 
VZO H33 H33 H 0 1 N N N N N N 4.013   -17.830 9.225  -6.207 -1.365 2.358  H33 VZO 71 
VZO H34 H34 H 0 1 N N N N N N 1.954   -18.649 10.755 -4.857 0.255  1.070  H34 VZO 72 
# 
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 
VZO C02 C01 SING N N 1  
VZO C02 N03 SING N N 2  
VZO C01 N06 SING N N 3  
VZO C20 N03 SING N N 4  
VZO N03 C04 SING N N 5  
VZO O22 C21 DOUB N N 6  
VZO N06 C07 SING N N 7  
VZO N06 C05 SING N N 8  
VZO C07 C08 SING N N 9  
VZO C04 C05 SING N N 10 
VZO C21 C13 SING N N 11 
VZO C08 C13 DOUB Y N 12 
VZO C08 C09 SING Y N 13 
VZO C13 N12 SING Y N 14 
VZO C09 C10 DOUB Y N 15 
VZO N12 C11 DOUB Y N 16 
VZO C10 C11 SING Y N 17 
VZO C10 N14 SING Y N 18 
VZO C11 C16 SING Y N 19 
VZO N31 C30 DOUB Y N 20 
VZO N31 C26 SING Y N 21 
VZO C30 C29 SING Y N 22 
VZO N14 C17 SING N N 23 
VZO N14 C15 SING Y N 24 
VZO N24 C26 SING N N 25 
VZO N24 C23 SING N N 26 
VZO C17 C19 SING N N 27 
VZO C17 C18 SING N N 28 
VZO C26 C27 DOUB Y N 29 
VZO C16 C15 DOUB Y N 30 
VZO C16 C23 SING N N 31 
VZO C29 C37 SING N N 32 
VZO C29 C28 DOUB Y N 33 
VZO C37 N38 TRIP N N 34 
VZO C23 O25 DOUB N N 35 
VZO C27 C28 SING Y N 36 
VZO C28 N32 SING N N 37 
VZO N32 C33 SING N N 38 
VZO O35 C36 SING N N 39 
VZO O35 C34 SING N N 40 
VZO C33 C34 SING N N 41 
VZO C15 H1  SING N N 42 
VZO C17 H2  SING N N 43 
VZO C20 H3  SING N N 44 
VZO C20 H4  SING N N 45 
VZO C20 H5  SING N N 46 
VZO C21 H6  SING N N 47 
VZO C01 H7  SING N N 48 
VZO C02 H8  SING N N 49 
VZO C04 H9  SING N N 50 
VZO C05 H10 SING N N 51 
VZO C07 H11 SING N N 52 
VZO C07 H12 SING N N 53 
VZO C09 H13 SING N N 54 
VZO C18 H14 SING N N 55 
VZO C18 H15 SING N N 56 
VZO C18 H16 SING N N 57 
VZO C19 H17 SING N N 58 
VZO C19 H18 SING N N 59 
VZO C19 H19 SING N N 60 
VZO N24 H20 SING N N 61 
VZO C27 H21 SING N N 62 
VZO C30 H22 SING N N 63 
VZO N32 H23 SING N N 64 
VZO C33 H24 SING N N 65 
VZO C33 H25 SING N N 66 
VZO C34 H26 SING N N 67 
VZO C34 H27 SING N N 68 
VZO C36 H28 SING N N 69 
VZO C36 H29 SING N N 70 
VZO C36 H30 SING N N 71 
VZO C01 H31 SING N N 72 
VZO C02 H32 SING N N 73 
VZO C04 H33 SING N N 74 
VZO C05 H34 SING N N 75 
# 
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 
VZO InChI            InChI                1.06  "InChI=1S/C27H34N8O3/c1-18(2)35-16-21(27(37)32-25-12-22(29-5-10-38-4)20(13-28)14-30-25)26-24(35)11-19(23(17-36)31-26)15-34-8-6-33(3)7-9-34/h11-12,14,16-18H,5-10,15H2,1-4H3,(H2,29,30,32,37)" 
VZO InChIKey         InChI                1.06  JOGBCZWNFGWQHB-UHFFFAOYSA-N                                                                                                                                                                   
VZO SMILES_CANONICAL CACTVS               3.385 "COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N"                                                                                                                             
VZO SMILES           CACTVS               3.385 "COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N"                                                                                                                             
VZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1cc(c2c1cc(c(n2)C=O)CN3CCN(CC3)C)C(=O)Nc4cc(c(cn4)C#N)NCCOC"                                                                                                                           
VZO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1cc(c2c1cc(c(n2)C=O)CN3CCN(CC3)C)C(=O)Nc4cc(c(cn4)C#N)NCCOC"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           VZO 
_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-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VZO "Create component" 2023-09-07 PDBJ 
VZO "Initial release"  2024-07-31 RCSB 
# 
