data_UTT
# 
_chem_comp.id                                    UTT 
_chem_comp.name                                  "2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Cl F2 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-17 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        377.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UTT 
_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        7NWA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
UTT N3  N1  N  0 1 Y N N -40.117 1.808  12.545 2.581  -1.048 0.061  N3  UTT 1  
UTT C5  C1  C  0 1 Y N N -41.670 1.358  13.944 0.579  -0.114 0.120  C5  UTT 2  
UTT C7  C2  C  0 1 N N N -43.091 -0.700 14.002 -1.692 -1.067 -0.129 C7  UTT 3  
UTT C8  C3  C  0 1 Y N N -43.609 -1.377 15.265 -3.124 -0.596 -0.118 C8  UTT 4  
UTT C10 C4  C  0 1 Y N N -43.164 -2.421 17.397 -5.150 -0.139 1.079  C10 UTT 5  
UTT C13 C5  C  0 1 Y N N -44.965 -1.476 15.497 -3.730 -0.194 -1.296 C13 UTT 6  
UTT C17 C6  C  0 1 N N N -39.229 1.853  11.468 3.627  -1.894 -0.031 C17 UTT 7  
UTT C21 C7  C  0 1 N N N -37.165 4.883  12.449 6.544  0.454  0.472  C21 UTT 8  
UTT C22 C8  C  0 1 N N N -36.125 4.584  13.524 7.034  0.974  -0.881 C22 UTT 9  
UTT N26 N2  N  0 1 N N N -41.476 3.845  16.579 1.101  3.398  0.696  N26 UTT 10 
UTT C25 C9  C  0 1 N N N -41.303 3.231  15.639 1.300  2.292  0.530  C25 UTT 11 
UTT C1  C10 C  0 1 Y N N -41.023 2.491  14.452 1.552  0.898  0.322  C1  UTT 12 
UTT C2  C11 C  0 1 Y N N -40.022 2.799  13.560 2.798  0.278  0.279  C2  UTT 13 
UTT N20 N3  N  0 1 N N N -39.086 3.757  13.512 4.076  0.762  0.412  N20 UTT 14 
UTT C19 C12 C  0 1 N N N -38.220 3.815  12.472 5.143  -0.082 0.326  C19 UTT 15 
UTT C23 C13 C  0 1 N N N -35.444 3.221  13.392 8.457  1.518  -0.733 C23 UTT 16 
UTT C18 C14 C  0 1 N N N -38.268 2.863  11.430 4.942  -1.401 0.106  C18 UTT 17 
UTT O24 O1  O  0 1 N N N -39.362 0.980  10.576 3.438  -3.081 -0.231 O24 UTT 18 
UTT N4  N4  N  0 1 Y N N -41.058 1.029  12.800 1.200  -1.257 -0.032 N4  UTT 19 
UTT N6  N5  N  0 1 N N N -42.699 0.686  14.461 -0.801 0.075  0.089  N6  UTT 20 
UTT C9  C15 C  0 1 Y N N -42.710 -1.852 16.219 -3.835 -0.572 1.069  C9  UTT 21 
UTT F16 F1  F  0 1 N N N -41.399 -1.767 16.018 -3.246 -0.970 2.218  F16 UTT 22 
UTT C11 C16 C  0 1 Y N N -44.531 -2.489 17.606 -5.753 0.269  -0.098 C11 UTT 23 
UTT CL1 CL1 CL 0 0 N N N -45.119 -3.152 19.094 -7.400 0.819  -0.083 CL1 UTT 24 
UTT C12 C17 C  0 1 Y N N -45.448 -2.038 16.669 -5.045 0.238  -1.285 C12 UTT 25 
UTT F14 F2  F  0 1 N N N -45.847 -1.013 14.583 -3.037 -0.223 -2.456 F14 UTT 26 
UTT H1  H1  H  0 1 N N N -43.878 -0.649 13.235 -1.544 -1.800 0.664  H1  UTT 27 
UTT H2  H2  H  0 1 N N N -42.221 -1.239 13.599 -1.467 -1.524 -1.093 H2  UTT 28 
UTT H3  H3  H  0 1 N N N -42.471 -2.801 18.133 -5.704 -0.115 2.006  H3  UTT 29 
UTT H4  H4  H  0 1 N N N -36.680 4.899  11.462 7.204  -0.342 0.816  H4  UTT 30 
UTT H5  H5  H  0 1 N N N -37.627 5.861  12.647 6.548  1.268  1.197  H5  UTT 31 
UTT H6  H6  H  0 1 N N N -35.348 5.361  13.475 7.030  0.160  -1.606 H6  UTT 32 
UTT H7  H7  H  0 1 N N N -36.623 4.625  14.504 6.374  1.770  -1.225 H7  UTT 33 
UTT H8  H8  H  0 1 N N N -34.715 3.095  14.206 8.461  2.332  -0.008 H8  UTT 34 
UTT H9  H9  H  0 1 N N N -36.201 2.426  13.452 9.116  0.722  -0.389 H9  UTT 35 
UTT H10 H10 H  0 1 N N N -34.926 3.162  12.423 8.806  1.888  -1.697 H10 UTT 36 
UTT H11 H11 H  0 1 N N N -37.566 2.917  10.611 5.784  -2.073 0.033  H11 UTT 37 
UTT H13 H13 H  0 1 N N N -42.514 0.610  15.441 -1.172 0.963  0.213  H13 UTT 38 
UTT H14 H14 H  0 1 N N N -46.510 -2.122 16.847 -5.518 0.552  -2.204 H14 UTT 39 
UTT H15 H15 H  0 1 N N N -39.027 4.432  14.247 4.220  1.709  0.566  H15 UTT 40 
# 
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 
UTT O24 C17 DOUB N N 1  
UTT C18 C17 SING N N 2  
UTT C18 C19 DOUB N N 3  
UTT C17 N3  SING N N 4  
UTT C21 C19 SING N N 5  
UTT C21 C22 SING N N 6  
UTT C19 N20 SING N N 7  
UTT N3  N4  SING Y N 8  
UTT N3  C2  SING Y N 9  
UTT N4  C5  DOUB Y N 10 
UTT C23 C22 SING N N 11 
UTT N20 C2  SING N N 12 
UTT C2  C1  DOUB Y N 13 
UTT C5  C1  SING Y N 14 
UTT C5  N6  SING N N 15 
UTT C7  N6  SING N N 16 
UTT C7  C8  SING N N 17 
UTT C1  C25 SING N N 18 
UTT F14 C13 SING N N 19 
UTT C8  C13 DOUB Y N 20 
UTT C8  C9  SING Y N 21 
UTT C13 C12 SING Y N 22 
UTT C25 N26 TRIP N N 23 
UTT F16 C9  SING N N 24 
UTT C9  C10 DOUB Y N 25 
UTT C12 C11 DOUB Y N 26 
UTT C10 C11 SING Y N 27 
UTT C11 CL1 SING N N 28 
UTT C7  H1  SING N N 29 
UTT C7  H2  SING N N 30 
UTT C10 H3  SING N N 31 
UTT C21 H4  SING N N 32 
UTT C21 H5  SING N N 33 
UTT C22 H6  SING N N 34 
UTT C22 H7  SING N N 35 
UTT C23 H8  SING N N 36 
UTT C23 H9  SING N N 37 
UTT C23 H10 SING N N 38 
UTT C18 H11 SING N N 39 
UTT N6  H13 SING N N 40 
UTT C12 H14 SING N N 41 
UTT N20 H15 SING N N 42 
# 
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 
UTT InChI            InChI                1.03  "InChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24)" 
UTT InChIKey         InChI                1.03  SFUVDTPAOHEGCQ-UHFFFAOYSA-N                                                                                                            
UTT SMILES_CANONICAL CACTVS               3.385 "CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1"                                                                                       
UTT SMILES           CACTVS               3.385 "CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1"                                                                                       
UTT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1"                                                                                     
UTT SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UTT 
_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        "2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UTT "Create component" 2021-03-17 PDBE 
UTT "Modify atom id"   2021-03-17 PDBE 
UTT "Initial release"  2022-11-02 RCSB 
# 
