data_ZOI
# 
_chem_comp.id                                    ZOI 
_chem_comp.name                                  "N-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-29 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        367.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZOI 
_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        8TB6 
_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 
ZOI C1  C1  C 0 1 Y N N 5.206 14.823 -56.224 -2.654 0.938  0.063  C1  ZOI 1  
ZOI C11 C2  C 0 1 Y N N 4.831 18.569 -53.404 1.041  -1.968 -0.151 C11 ZOI 2  
ZOI C12 C3  C 0 1 N N N 5.987 12.926 -54.847 -3.839 2.998  0.061  C12 ZOI 3  
ZOI C16 C4  C 0 1 Y N N 5.532 17.842 -51.341 2.839  -0.522 -0.065 C16 ZOI 4  
ZOI C17 C5  C 0 1 Y N N 5.327 19.080 -50.757 3.733  -1.564 -0.223 C17 ZOI 5  
ZOI C18 C6  C 0 1 Y N N 4.862 20.102 -51.568 3.253  -2.861 -0.351 C18 ZOI 6  
ZOI C19 C7  C 0 1 Y N N 4.611 19.852 -52.916 1.886  -3.066 -0.314 C19 ZOI 7  
ZOI C20 C8  C 0 1 N N R 6.036 16.655 -50.543 3.356  0.886  0.074  C20 ZOI 8  
ZOI C21 C9  C 0 1 N N N 7.011 17.017 -49.418 2.188  1.897  0.173  C21 ZOI 9  
ZOI C22 C10 C 0 1 N N N 7.707 15.690 -49.162 2.643  3.087  -0.693 C22 ZOI 10 
ZOI C24 C11 C 0 1 N N N 6.918 15.705 -51.361 4.073  1.343  -1.223 C24 ZOI 11 
ZOI C26 C12 C 0 1 N N N 3.923 15.604 -50.762 3.640  0.564  2.432  C26 ZOI 12 
ZOI C27 C13 C 0 1 N N N 3.537 19.308 -58.044 -3.440 -4.205 -0.056 C27 ZOI 13 
ZOI C3  C14 C 0 1 Y N N 4.481 16.365 -57.819 -3.856 -1.044 0.047  C3  ZOI 14 
ZOI C4  C15 C 0 1 Y N N 4.369 17.308 -56.823 -2.692 -1.797 -0.013 C4  ZOI 15 
ZOI C5  C16 C 0 1 Y N N 4.679 17.015 -55.500 -1.453 -1.125 -0.041 C5  ZOI 16 
ZOI C6  C17 C 0 1 Y N N 5.156 15.735 -55.182 -1.443 0.269  -0.002 C6  ZOI 17 
ZOI C8  C18 C 0 1 Y N N 4.074 19.189 -55.643 -1.080 -3.362 -0.109 C8  ZOI 18 
ZOI C9  C19 C 0 1 Y N N 4.535 18.234 -54.774 -0.425 -2.171 -0.103 C9  ZOI 19 
ZOI N10 N1  N 0 1 N N N 5.655 13.524 -56.027 -2.667 2.334  0.103  N10 ZOI 20 
ZOI N13 N2  N 0 1 N N N 6.360 11.647 -55.143 -3.849 4.344  -0.006 N13 ZOI 21 
ZOI N15 N3  N 0 1 Y N N 5.299 17.569 -52.640 1.540  -0.744 -0.033 N15 ZOI 22 
ZOI N2  N4  N 0 1 Y N N 4.876 15.118 -57.495 -3.801 0.272  0.083  N2  ZOI 23 
ZOI N7  N5  N 0 1 Y N N 3.990 18.624 -56.872 -2.424 -3.149 -0.060 N7  ZOI 24 
ZOI O14 O1  O 0 1 N N N 5.821 13.304 -53.703 -4.888 2.383  0.084  O14 ZOI 25 
ZOI O23 O2  O 0 1 N N N 7.743 14.992 -50.424 3.961  2.782  -1.180 O23 ZOI 26 
ZOI O25 O3  O 0 1 N N N 4.964 15.968 -49.875 4.225  0.999  1.203  O25 ZOI 27 
ZOI H34 H1  H 0 1 N N N 5.522 19.243 -49.707 4.796  -1.372 -0.248 H34 ZOI 28 
ZOI H35 H2  H 0 1 N N N 4.695 21.087 -51.158 3.933  -3.691 -0.475 H35 ZOI 29 
ZOI H36 H3  H 0 1 N N N 4.254 20.637 -53.566 1.479  -4.061 -0.410 H36 ZOI 30 
ZOI H37 H4  H 0 1 N N N 7.726 17.787 -49.742 1.272  1.462  -0.228 H37 ZOI 31 
ZOI H38 H5  H 0 1 N N N 6.476 17.367 -48.523 2.042  2.211  1.206  H38 ZOI 32 
ZOI H39 H6  H 0 1 N N N 7.145 15.104 -48.420 1.959  3.218  -1.532 H39 ZOI 33 
ZOI H40 H7  H 0 1 N N N 8.729 15.863 -48.795 2.669  3.995  -0.091 H40 ZOI 34 
ZOI H42 H8  H 0 1 N N N 6.291 15.000 -51.927 5.119  1.038  -1.211 H42 ZOI 35 
ZOI H41 H9  H 0 1 N N N 7.546 16.278 -52.059 3.565  0.945  -2.102 H41 ZOI 36 
ZOI H43 H10 H 0 1 N N N 3.131 15.084 -50.204 4.329  0.764  3.253  H43 ZOI 37 
ZOI H44 H11 H 0 1 N N N 3.508 16.508 -51.231 2.707  1.102  2.601  H44 ZOI 38 
ZOI H45 H12 H 0 1 N N N 4.321 14.937 -51.541 3.439  -0.506 2.379  H45 ZOI 39 
ZOI H46 H13 H 0 1 N N N 3.301 20.352 -57.792 -3.726 -4.438 -1.082 H46 ZOI 40 
ZOI H48 H14 H 0 1 N N N 4.326 19.285 -58.810 -3.034 -5.098 0.420  H48 ZOI 41 
ZOI H47 H15 H 0 1 N N N 2.635 18.812 -58.432 -4.315 -3.865 0.497  H47 ZOI 42 
ZOI H28 H16 H 0 1 N N N 4.256 16.620 -58.844 -4.815 -1.541 0.065  H28 ZOI 43 
ZOI H29 H17 H 0 1 N N N 5.467 15.475 -54.181 -0.512 0.814  -0.022 H29 ZOI 44 
ZOI H30 H18 H 0 1 N N N 3.823 20.209 -55.393 -0.606 -4.331 -0.150 H30 ZOI 45 
ZOI H31 H19 H 0 1 N N N 5.746 12.960 -56.848 -1.833 2.826  0.161  H31 ZOI 46 
ZOI H32 H20 H 0 1 N N N 6.506 10.986 -54.407 -4.693 4.822  -0.036 H32 ZOI 47 
ZOI H33 H21 H 0 1 N N N 6.487 11.371 -56.096 -3.013 4.835  -0.024 H33 ZOI 48 
# 
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 
ZOI C27 N7  SING N N 1  
ZOI C3  N2  DOUB Y N 2  
ZOI C3  C4  SING Y N 3  
ZOI N2  C1  SING Y N 4  
ZOI N7  C4  SING Y N 5  
ZOI N7  C8  SING Y N 6  
ZOI C4  C5  DOUB Y N 7  
ZOI C1  N10 SING N N 8  
ZOI C1  C6  DOUB Y N 9  
ZOI N10 C12 SING N N 10 
ZOI C8  C9  DOUB Y N 11 
ZOI C5  C6  SING Y N 12 
ZOI C5  C9  SING Y N 13 
ZOI N13 C12 SING N N 14 
ZOI C12 O14 DOUB N N 15 
ZOI C9  C11 SING N N 16 
ZOI C11 C19 DOUB Y N 17 
ZOI C11 N15 SING Y N 18 
ZOI C19 C18 SING Y N 19 
ZOI N15 C16 DOUB Y N 20 
ZOI C18 C17 DOUB Y N 21 
ZOI C24 C20 SING N N 22 
ZOI C24 O23 SING N N 23 
ZOI C16 C17 SING Y N 24 
ZOI C16 C20 SING N N 25 
ZOI C26 O25 SING N N 26 
ZOI C20 O25 SING N N 27 
ZOI C20 C21 SING N N 28 
ZOI O23 C22 SING N N 29 
ZOI C21 C22 SING N N 30 
ZOI C17 H34 SING N N 31 
ZOI C18 H35 SING N N 32 
ZOI C19 H36 SING N N 33 
ZOI C21 H37 SING N N 34 
ZOI C21 H38 SING N N 35 
ZOI C22 H39 SING N N 36 
ZOI C22 H40 SING N N 37 
ZOI C24 H42 SING N N 38 
ZOI C24 H41 SING N N 39 
ZOI C26 H43 SING N N 40 
ZOI C26 H44 SING N N 41 
ZOI C26 H45 SING N N 42 
ZOI C27 H46 SING N N 43 
ZOI C27 H48 SING N N 44 
ZOI C27 H47 SING N N 45 
ZOI C3  H28 SING N N 46 
ZOI C6  H29 SING N N 47 
ZOI C8  H30 SING N N 48 
ZOI N10 H31 SING N N 49 
ZOI N13 H32 SING N N 50 
ZOI N13 H33 SING N N 51 
# 
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 
ZOI SMILES           ACDLabs              12.01 "COC1(CCOC1)c1nc(ccc1)c1cn(C)c2cnc(NC(N)=O)cc21"                                                                                                                 
ZOI InChI            InChI                1.06  "InChI=1S/C19H21N5O3/c1-24-10-13(12-8-17(23-18(20)25)21-9-15(12)24)14-4-3-5-16(22-14)19(26-2)6-7-27-11-19/h3-5,8-10H,6-7,11H2,1-2H3,(H3,20,21,23,25)/t19-/m0/s1" 
ZOI InChIKey         InChI                1.06  LBFKCADAEOIHNK-IBGZPJMESA-N                                                                                                                                      
ZOI SMILES_CANONICAL CACTVS               3.385 "CO[C@]1(CCOC1)c2cccc(n2)c3cn(C)c4cnc(NC(N)=O)cc34"                                                                                                              
ZOI SMILES           CACTVS               3.385 "CO[C]1(CCOC1)c2cccc(n2)c3cn(C)c4cnc(NC(N)=O)cc34"                                                                                                               
ZOI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cnc(c2)NC(=O)N)c3cccc(n3)[C@@]4(CCOC4)OC"                                                                                                             
ZOI SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1cnc(c2)NC(=O)N)c3cccc(n3)C4(CCOC4)OC"                                                                                                                 
# 
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 
ZOI "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea" 
ZOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[3-[6-[(3~{R})-3-methoxyoxolan-3-yl]pyridin-2-yl]-1-methyl-pyrrolo[2,3-c]pyridin-5-yl]urea"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZOI "Create component" 2023-06-29 RCSB 
ZOI "Initial release"  2023-10-18 RCSB 
# 
