data_VRL
# 
_chem_comp.id                                    VRL 
_chem_comp.name                                  "methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_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                        207.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VRL 
_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        7FM1 
_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 
VRL C7  C1  C 0 1 Y N N -0.853 12.525 -35.409 2.571  0.355  -0.256 C7  VRL 1  
VRL C8  C2  C 0 1 Y N N -0.563 13.755 -36.046 1.324  0.925  -0.054 C8  VRL 2  
VRL C9  C3  C 0 1 N N N 0.802  13.921 -36.531 1.179  2.415  -0.229 C9  VRL 3  
VRL O1  O1  O 0 1 N N N -1.237 15.497 -39.406 -2.628 0.097  -1.163 O1  VRL 4  
VRL C1  C4  C 0 1 N N N -1.833 15.888 -38.445 -2.152 -0.191 -0.091 C1  VRL 5  
VRL C5  C5  C 0 1 Y N N -3.083 13.379 -35.099 1.669  -1.810 0.245  C5  VRL 6  
VRL C6  C6  C 0 1 Y N N -2.145 12.329 -34.947 2.747  -1.011 -0.111 C6  VRL 7  
VRL C4  C7  C 0 1 Y N N -2.744 14.537 -35.720 0.429  -1.239 0.441  C4  VRL 8  
VRL C3  C8  C 0 1 Y N N -1.496 14.723 -36.220 0.254  0.130  0.297  C3  VRL 9  
VRL C2  C9  C 0 1 N N R -1.241 15.970 -37.027 -1.117 0.705  0.540  C2  VRL 10 
VRL O   O2  O 0 1 N N N -3.063 16.314 -38.485 -2.544 -1.310 0.539  O   VRL 11 
VRL C   C10 C 0 1 N N N -3.728 16.295 -39.721 -3.543 -2.125 -0.127 C   VRL 12 
VRL N   N1  N 0 1 N N N 0.224  16.097 -37.275 -1.221 2.047  -0.041 N   VRL 13 
VRL C10 C11 C 0 1 N N N 0.769  14.772 -37.752 -0.114 2.894  0.431  C10 VRL 14 
VRL O2  O3  O 0 1 N N N -2.602 11.227 -34.381 3.970  -1.567 -0.315 O2  VRL 15 
VRL H1  H1  H 0 1 N N N -0.094 11.766 -35.287 3.408  0.978  -0.534 H1  VRL 16 
VRL H2  H2  H 0 1 N N N 1.231  12.938 -36.775 2.029  2.918  0.233  H2  VRL 17 
VRL H3  H3  H 0 1 N N N 1.414  14.406 -35.757 1.151  2.653  -1.292 H3  VRL 18 
VRL H4  H4  H 0 1 N N N -4.085 13.256 -34.714 1.799  -2.876 0.358  H4  VRL 19 
VRL H5  H5  H 0 1 N N N -3.479 15.323 -35.818 -0.410 -1.861 0.716  H5  VRL 20 
VRL H6  H6  H 0 1 N N N -1.629 16.857 -36.504 -1.298 0.764  1.613  H6  VRL 21 
VRL H7  H7  H 0 1 N N N -4.750 16.682 -39.594 -3.770 -2.997 0.487  H7  VRL 22 
VRL H8  H8  H 0 1 N N N -3.184 16.926 -40.440 -4.451 -1.539 -0.275 H8  VRL 23 
VRL H9  H9  H 0 1 N N N -3.771 15.263 -40.098 -3.160 -2.452 -1.094 H9  VRL 24 
VRL H10 H10 H 0 1 N N N 0.684  16.361 -36.427 -2.114 2.466  0.173  H10 VRL 25 
VRL H12 H12 H 0 1 N N N 0.110  14.332 -38.515 -0.026 2.811  1.514  H12 VRL 26 
VRL H13 H13 H 0 1 N N N 1.780  14.894 -38.168 -0.304 3.932  0.155  H13 VRL 27 
VRL H14 H14 H 0 1 N N N -3.517 11.343 -34.153 4.520  -1.612 0.480  H14 VRL 28 
# 
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 
VRL C   O   SING N N 1  
VRL O1  C1  DOUB N N 2  
VRL O   C1  SING N N 3  
VRL C1  C2  SING N N 4  
VRL C10 N   SING N N 5  
VRL C10 C9  SING N N 6  
VRL N   C2  SING N N 7  
VRL C2  C3  SING N N 8  
VRL C9  C8  SING N N 9  
VRL C3  C8  DOUB Y N 10 
VRL C3  C4  SING Y N 11 
VRL C8  C7  SING Y N 12 
VRL C4  C5  DOUB Y N 13 
VRL C7  C6  DOUB Y N 14 
VRL C5  C6  SING Y N 15 
VRL C6  O2  SING N N 16 
VRL C7  H1  SING N N 17 
VRL C9  H2  SING N N 18 
VRL C9  H3  SING N N 19 
VRL C5  H4  SING N N 20 
VRL C4  H5  SING N N 21 
VRL C2  H6  SING N N 22 
VRL C   H7  SING N N 23 
VRL C   H8  SING N N 24 
VRL C   H9  SING N N 25 
VRL N   H10 SING N N 26 
VRL C10 H12 SING N N 27 
VRL C10 H13 SING N N 28 
VRL O2  H14 SING N N 29 
# 
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 
VRL SMILES           ACDLabs              12.01 "O=C(OC)C1NCCc2cc(O)ccc12"                                                                           
VRL InChI            InChI                1.06  "InChI=1S/C11H13NO3/c1-15-11(14)10-9-3-2-8(13)6-7(9)4-5-12-10/h2-3,6,10,12-13H,4-5H2,1H3/t10-/m1/s1" 
VRL InChIKey         InChI                1.06  HWLKUJXDHHWAIQ-SNVBAGLBSA-N                                                                          
VRL SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@@H]1NCCc2cc(O)ccc12"                                                                      
VRL SMILES           CACTVS               3.385 "COC(=O)[CH]1NCCc2cc(O)ccc12"                                                                        
VRL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)[C@H]1c2ccc(cc2CCN1)O"                                                                       
VRL SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)C1c2ccc(cc2CCN1)O"                                                                           
# 
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 
VRL "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate"     
VRL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (1~{R})-6-oxidanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VRL "Create component" 2022-09-02 RCSB 
VRL "Initial release"  2022-11-02 RCSB 
# 
