data_TVI
# 
_chem_comp.id                                    TVI 
_chem_comp.name                                  "(3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 Br N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-12 
_chem_comp.pdbx_modified_date                    2023-05-19 
_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                        340.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TVI 
_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        8C70 
_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 
TVI CAB  C1  C  0 1 N N R 26.513 4.016  61.432 -5.120 -0.957 -0.885 CAB  TVI 1  
TVI CAC  C2  C  0 1 N N R 26.145 4.573  60.073 -4.740 -0.383 0.505  CAC  TVI 2  
TVI CAD  C3  C  0 1 N N N 24.891 3.757  59.787 -4.144 -1.629 1.206  CAD  TVI 3  
TVI CAF  C4  C  0 1 N N N 25.147 3.977  62.124 -5.581 -2.392 -0.555 CAF  TVI 4  
TVI CAH  C5  C  0 1 Y N N 26.544 6.817  59.187 -2.399 0.500  0.305  CAH  TVI 5  
TVI CAI  C6  C  0 1 Y N N 26.154 8.043  59.487 -1.859 1.736  0.197  CAI  TVI 6  
TVI CAJ  C7  C  0 1 N N N 26.570 9.315  58.732 -0.395 2.074  0.083  CAJ  TVI 7  
TVI CAL  C8  C  0 1 Y N N 24.491 9.767  57.722 1.724  0.998  0.011  CAL  TVI 8  
TVI CAM  C9  C  0 1 Y N N 24.688 8.663  56.895 2.305  2.253  -0.101 CAM  TVI 9  
TVI CAO  C10 C  0 1 Y N N 22.466 8.919  55.992 4.418  1.339  -0.183 CAO  TVI 10 
TVI CAP  C11 C  0 1 Y N N 22.276 10.019 56.812 3.914  0.056  -0.068 CAP  TVI 11 
TVI CAR  C12 C  0 1 Y N N 23.281 10.448 57.668 2.543  -0.126 0.031  CAR  TVI 12 
TVI NAE  N1  N  0 1 N N N 24.139 3.761  61.057 -4.974 -2.759 0.738  NAE  TVI 13 
TVI NAG  N2  N  0 1 Y N N 25.927 6.047  60.082 -3.739 0.678  0.379  NAG  TVI 14 
TVI NAN  N3  N  0 1 Y N N 23.679 8.230  56.033 3.614  2.384  -0.193 NAN  TVI 15 
TVI NAS  N4  N  0 1 Y N N 25.329 7.980  60.518 -2.881 2.599  0.211  NAS  TVI 16 
TVI NAT  N5  N  0 1 Y N N 25.227 6.790  60.840 -3.981 1.941  0.320  NAT  TVI 17 
TVI OAA  O1  O  0 1 N N N 27.019 2.686  61.272 -6.186 -0.206 -1.471 OAA  TVI 18 
TVI OAK  O2  O  0 1 N N N 25.456 10.207 58.584 0.375  0.870  0.105  OAK  TVI 19 
TVI BRAQ BR1 BR 0 0 N N N 20.642 10.940 56.750 5.080  -1.433 -0.055 BRAQ TVI 20 
TVI H1   H1  H  0 1 N N N 27.212 4.678  61.964 -4.253 -0.973 -1.545 H1   TVI 21 
TVI H2   H2  H  0 1 N N N 26.926 4.314  59.343 -5.623 -0.023 1.034  H2   TVI 22 
TVI H3   H3  H  0 1 N N N 24.300 4.224  58.985 -3.105 -1.772 0.906  H3   TVI 23 
TVI H4   H4  H  0 1 N N N 25.155 2.729  59.497 -4.217 -1.527 2.289  H4   TVI 24 
TVI H5   H5  H  0 1 N N N 24.955 4.929  62.640 -6.668 -2.424 -0.476 H5   TVI 25 
TVI H6   H6  H  0 1 N N N 25.113 3.152  62.851 -5.246 -3.078 -1.333 H6   TVI 26 
TVI H7   H7  H  0 1 N N N 27.211 6.509  58.396 -1.868 -0.441 0.322  H7   TVI 27 
TVI H8   H8  H  0 1 N N N 26.944 9.037  57.736 -0.216 2.602  -0.853 H8   TVI 28 
TVI H9   H9  H  0 1 N N N 27.367 9.824  59.294 -0.102 2.707  0.920  H9   TVI 29 
TVI H10  H10 H  0 1 N N N 25.631 8.137  56.921 1.679  3.133  -0.113 H10  TVI 30 
TVI H11  H11 H  0 1 N N N 21.680 8.596  55.325 5.485  1.487  -0.260 H11  TVI 31 
TVI H12  H12 H  0 1 N N N 23.122 11.314 58.294 2.121  -1.116 0.121  H12  TVI 32 
TVI H13  H13 H  0 1 N N N 23.465 4.500  61.060 -4.424 -3.601 0.653  H13  TVI 33 
TVI H15  H15 H  0 1 N N N 27.252 2.331  62.122 -6.509 -0.570 -2.307 H15  TVI 34 
# 
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 
TVI CAO  NAN DOUB Y N 1  
TVI CAO  CAP SING Y N 2  
TVI NAN  CAM SING Y N 3  
TVI BRAQ CAP SING N N 4  
TVI CAP  CAR DOUB Y N 5  
TVI CAM  CAL DOUB Y N 6  
TVI CAR  CAL SING Y N 7  
TVI CAL  OAK SING N N 8  
TVI OAK  CAJ SING N N 9  
TVI CAJ  CAI SING N N 10 
TVI CAH  CAI DOUB Y N 11 
TVI CAH  NAG SING Y N 12 
TVI CAI  NAS SING Y N 13 
TVI CAD  CAC SING N N 14 
TVI CAD  NAE SING N N 15 
TVI CAC  NAG SING N N 16 
TVI CAC  CAB SING N N 17 
TVI NAG  NAT SING Y N 18 
TVI NAS  NAT DOUB Y N 19 
TVI NAE  CAF SING N N 20 
TVI OAA  CAB SING N N 21 
TVI CAB  CAF SING N N 22 
TVI CAB  H1  SING N N 23 
TVI CAC  H2  SING N N 24 
TVI CAD  H3  SING N N 25 
TVI CAD  H4  SING N N 26 
TVI CAF  H5  SING N N 27 
TVI CAF  H6  SING N N 28 
TVI CAH  H7  SING N N 29 
TVI CAJ  H8  SING N N 30 
TVI CAJ  H9  SING N N 31 
TVI CAM  H10 SING N N 32 
TVI CAO  H11 SING N N 33 
TVI CAR  H12 SING N N 34 
TVI NAE  H13 SING N N 35 
TVI OAA  H15 SING N N 36 
# 
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 
TVI InChI            InChI                1.06  "InChI=1S/C12H14BrN5O2/c13-8-1-10(3-14-2-8)20-7-9-6-18(17-16-9)11-4-15-5-12(11)19/h1-3,6,11-12,15,19H,4-5,7H2/t11-,12-/m1/s1" 
TVI InChIKey         InChI                1.06  GZDISGCMSVDHKR-VXGBXAGGSA-N                                                                                                   
TVI SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CNC[C@H]1n2cc(COc3cncc(Br)c3)nn2"                                                                                    
TVI SMILES           CACTVS               3.385 "O[CH]1CNC[CH]1n2cc(COc3cncc(Br)c3)nn2"                                                                                       
TVI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cncc1Br)OCc2cn(nn2)[C@@H]3CNC[C@H]3O"                                                                                    
TVI SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cncc1Br)OCc2cn(nn2)C3CNCC3O"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           TVI 
_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        "(3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TVI "Create component" 2023-01-12 PDBE 
TVI "Initial release"  2023-05-24 RCSB 
# 
