data_TVO
# 
_chem_comp.id                                    TVO 
_chem_comp.name                                  "(3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N2 O" 
_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                        218.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TVO 
_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        8C71 
_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 
TVO C10 C1  C 0 1 Y N N 1.413  7.294  9.401  -2.204 0.744  0.143  C10 TVO 1  
TVO C13 C2  C 0 1 Y N N -0.156 9.263  10.567 -4.172 -1.199 0.009  C13 TVO 2  
TVO C15 C3  C 0 1 Y N N 0.532  6.939  10.232 -1.872 -0.546 -0.213 C15 TVO 3  
TVO C02 C4  C 0 1 N N R 0.237  2.452  9.283  2.875  0.644  0.335  C02 TVO 4  
TVO C03 C5  C 0 1 N N N 0.690  1.192  9.158  4.147  -0.242 0.345  C03 TVO 5  
TVO C05 C6  C 0 1 N N N 2.353  2.508  10.330 2.249  -1.681 0.074  C05 TVO 6  
TVO C06 C7  C 0 1 N N R 1.179  3.238  10.378 1.865  -0.267 -0.410 C06 TVO 7  
TVO C08 C8  C 0 1 N N N 1.780  4.917  8.833  0.109  1.401  -0.493 C08 TVO 8  
TVO C09 C9  C 0 1 N N N 2.277  6.344  8.753  -1.164 1.831  0.237  C09 TVO 9  
TVO C11 C10 C 0 1 Y N N 1.585  8.710  9.080  -3.522 1.063  0.428  C11 TVO 10 
TVO C12 C11 C 0 1 Y N N 0.788  9.644  9.683  -4.505 0.095  0.363  C12 TVO 11 
TVO C14 C12 C 0 1 Y N N -0.317 7.934  10.877 -2.860 -1.517 -0.281 C14 TVO 12 
TVO C16 C13 C 0 1 N N N 0.307  5.420  10.624 -0.455 -0.943 -0.534 C16 TVO 13 
TVO N04 N1  N 0 1 N N N 2.232  1.449  9.225  3.646  -1.619 0.541  N04 TVO 14 
TVO N07 N2  N 0 1 N N N 1.363  4.580  10.114 0.486  0.058  -0.021 N07 TVO 15 
TVO O01 O1  O 0 1 N N N -1.153 2.561  9.687  3.102  1.856  -0.387 O01 TVO 16 
TVO H1  H1  H 0 1 N N N -0.788 10.005 11.033 -4.938 -1.959 -0.045 H1  TVO 17 
TVO H2  H2  H 0 1 N N N 0.363  2.989  8.331  2.537  0.854  1.350  H2  TVO 18 
TVO H3  H3  H 0 1 N N N 0.392  0.745  8.198  4.673  -0.161 -0.606 H3  TVO 19 
TVO H4  H4  H 0 1 N N N 0.347  0.551  9.984  4.802  0.045  1.168  H4  TVO 20 
TVO H5  H5  H 0 1 N N N 2.521  2.014  11.298 1.597  -1.982 0.894  H5  TVO 21 
TVO H6  H6  H 0 1 N N N 3.197  3.178  10.109 2.162  -2.391 -0.749 H6  TVO 22 
TVO H7  H7  H 0 1 N N N 0.697  3.110  11.359 1.992  -0.182 -1.490 H7  TVO 23 
TVO H8  H8  H 0 1 N N N 0.933  4.797  8.141  -0.076 1.373  -1.566 H8  TVO 24 
TVO H9  H9  H 0 1 N N N 2.595  4.240  8.536  0.913  2.104  -0.278 H9  TVO 25 
TVO H10 H10 H 0 1 N N N 3.267  6.394  9.229  -1.551 2.742  -0.218 H10 TVO 26 
TVO H11 H11 H 0 1 N N N 2.366  6.622  7.692  -0.934 2.021  1.285  H11 TVO 27 
TVO H12 H12 H 0 1 N N N 2.338  9.017  8.370  -3.782 2.074  0.705  H12 TVO 28 
TVO H13 H13 H 0 1 N N N 0.915  10.691 9.450  -5.530 0.349  0.586  H13 TVO 29 
TVO H14 H14 H 0 1 N N N -1.066 7.629  11.593 -2.601 -2.529 -0.557 H14 TVO 30 
TVO H15 H15 H 0 1 N N N -0.652 5.081  10.206 -0.238 -1.908 -0.076 H15 TVO 31 
TVO H16 H16 H 0 1 N N N 0.280  5.334  11.720 -0.339 -1.022 -1.615 H16 TVO 32 
TVO H17 H17 H 0 1 N N N 2.726  0.615  9.470  4.222  -2.286 0.050  H17 TVO 33 
TVO H20 H20 H 0 1 N N N -1.393 3.478  9.752  3.726  2.458  0.040  H20 TVO 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 
TVO C09 C08 SING N N 1  
TVO C09 C10 SING N N 2  
TVO C08 N07 SING N N 3  
TVO C11 C10 DOUB Y N 4  
TVO C11 C12 SING Y N 5  
TVO C03 N04 SING N N 6  
TVO C03 C02 SING N N 7  
TVO N04 C05 SING N N 8  
TVO C02 O01 SING N N 9  
TVO C02 C06 SING N N 10 
TVO C10 C15 SING Y N 11 
TVO C12 C13 DOUB Y N 12 
TVO N07 C06 SING N N 13 
TVO N07 C16 SING N N 14 
TVO C15 C16 SING N N 15 
TVO C15 C14 DOUB Y N 16 
TVO C05 C06 SING N N 17 
TVO C13 C14 SING Y N 18 
TVO C13 H1  SING N N 19 
TVO C02 H2  SING N N 20 
TVO C03 H3  SING N N 21 
TVO C03 H4  SING N N 22 
TVO C05 H5  SING N N 23 
TVO C05 H6  SING N N 24 
TVO C06 H7  SING N N 25 
TVO C08 H8  SING N N 26 
TVO C08 H9  SING N N 27 
TVO C09 H10 SING N N 28 
TVO C09 H11 SING N N 29 
TVO C11 H12 SING N N 30 
TVO C12 H13 SING N N 31 
TVO C14 H14 SING N N 32 
TVO C16 H15 SING N N 33 
TVO C16 H16 SING N N 34 
TVO N04 H17 SING N N 35 
TVO O01 H20 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 
TVO InChI            InChI                1.06  "InChI=1S/C13H18N2O/c16-13-8-14-7-12(13)15-6-5-10-3-1-2-4-11(10)9-15/h1-4,12-14,16H,5-9H2/t12-,13-/m1/s1" 
TVO InChIKey         InChI                1.06  YOMLWJZQKDDDDV-CHWSQXEVSA-N                                                                               
TVO SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CNC[C@H]1N2CCc3ccccc3C2"                                                                         
TVO SMILES           CACTVS               3.385 "O[CH]1CNC[CH]1N2CCc3ccccc3C2"                                                                            
TVO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCN(C2)[C@@H]3CNC[C@H]3O"                                                                     
TVO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCN(C2)C3CNCC3O"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           TVO 
_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-(3,4-dihydro-1~{H}-isoquinolin-2-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 
TVO "Create component" 2023-01-12 PDBE 
TVO "Initial release"  2023-05-24 RCSB 
# 
