data_2H4
# 
_chem_comp.id                                    2H4 
_chem_comp.name                                  "(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-03-27 
_chem_comp.pdbx_modified_date                    2016-06-03 
_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                        287.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2H4 
_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        4P6M 
_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 
2H4 OAC O1  O 0 1 N N N 8.944 17.954 1.858  5.777  0.649  0.141  OAC 2H4 1  
2H4 CAQ C1  C 0 1 Y N N 8.073 16.855 1.930  4.447  0.383  0.042  CAQ 2H4 2  
2H4 CAH C2  C 0 1 Y N N 8.123 15.902 0.952  4.009  -0.920 -0.120 CAH 2H4 3  
2H4 CAR C3  C 0 1 Y N N 7.263 16.747 3.037  3.520  1.418  0.109  CAR 2H4 4  
2H4 OAD O2  O 0 1 N N N 7.255 17.713 4.047  3.939  2.701  0.275  OAD 2H4 5  
2H4 CAI C4  C 0 1 Y N N 6.371 15.653 3.136  2.169  1.137  0.005  CAI 2H4 6  
2H4 CAT C5  C 0 1 Y N N 6.390 14.697 2.134  1.735  -0.170 -0.164 CAT 2H4 7  
2H4 CAS C6  C 0 1 Y N N 7.227 14.784 1.024  2.654  -1.197 -0.221 CAS 2H4 8  
2H4 CAK C7  C 0 1 N N N 7.302 13.733 -0.059 2.227  -2.633 -0.386 CAK 2H4 9  
2H4 CAJ C8  C 0 1 N N N 6.166 12.758 -0.034 0.783  -2.694 -0.887 CAJ 2H4 10 
2H4 NAM N1  N 0 1 N N N 5.873 12.323 1.394  -0.046 -1.836 -0.025 NAM 2H4 11 
2H4 CAU C9  C 0 1 N N S 5.392 13.496 2.180  0.254  -0.423 -0.275 CAU 2H4 12 
2H4 CAL C10 C 0 1 N N N 4.878 13.064 3.474  -0.483 0.436  0.755  CAL 2H4 13 
2H4 CAN C11 C 0 1 Y N N 3.840 14.022 4.229  -1.970 0.280  0.566  CAN 2H4 14 
2H4 CAG C12 C 0 1 Y N N 2.794 14.601 3.540  -2.649 1.126  -0.292 CAG 2H4 15 
2H4 CAE C13 C 0 1 Y N N 4.064 14.254 5.531  -2.652 -0.711 1.247  CAE 2H4 16 
2H4 CAF C14 C 0 1 Y N N 3.224 15.093 6.246  -4.016 -0.858 1.077  CAF 2H4 17 
2H4 CAO C15 C 0 1 Y N N 2.159 15.698 5.619  -4.703 -0.011 0.223  CAO 2H4 18 
2H4 OAA O3  O 0 1 N N N 1.317 16.546 6.340  -6.045 -0.154 0.056  OAA 2H4 19 
2H4 CAP C16 C 0 1 Y N N 1.911 15.481 4.270  -4.016 0.984  -0.466 CAP 2H4 20 
2H4 OAB O4  O 0 1 N N N 0.800 16.027 3.678  -4.685 1.815  -1.309 OAB 2H4 21 
2H4 H1  H1  H 0 1 N N N 8.794 18.527 2.601  6.116  0.629  1.046  H1  2H4 22 
2H4 H2  H2  H 0 1 N N N 8.826 15.989 0.137  4.727  -1.725 -0.168 H2  2H4 23 
2H4 H3  H3  H 0 1 N N N 6.634 17.462 4.721  4.107  3.170  -0.554 H3  2H4 24 
2H4 H4  H4  H 0 1 N N N 5.693 15.566 3.972  1.448  1.939  0.056  H4  2H4 25 
2H4 H5  H5  H 0 1 N N N 8.241 13.174 0.064  2.880  -3.125 -1.107 H5  2H4 26 
2H4 H6  H6  H 0 1 N N N 7.302 14.240 -1.035 2.299  -3.144 0.573  H6  2H4 27 
2H4 H7  H7  H 0 1 N N N 5.270 13.234 -0.459 0.736  -2.335 -1.915 H7  2H4 28 
2H4 H8  H8  H 0 1 N N N 6.432 11.876 -0.634 0.421  -3.721 -0.837 H8  2H4 29 
2H4 H9  H9  H 0 1 N N N 5.169 11.613 1.389  -1.028 -2.026 -0.162 H9  2H4 30 
2H4 H11 H11 H 0 1 N N N 4.512 13.859 1.629  -0.083 -0.152 -1.276 H11 2H4 31 
2H4 H12 H12 H 0 1 N N N 4.378 12.096 3.321  -0.209 0.115  1.759  H12 2H4 32 
2H4 H13 H13 H 0 1 N N N 5.742 12.929 4.141  -0.207 1.482  0.620  H13 2H4 33 
2H4 H14 H14 H 0 1 N N N 2.640 14.403 2.490  -2.114 1.897  -0.825 H14 2H4 34 
2H4 H15 H15 H 0 1 N N N 4.903 13.785 6.024  -2.117 -1.372 1.913  H15 2H4 35 
2H4 H16 H16 H 0 1 N N N 3.405 15.272 7.296  -4.545 -1.634 1.610  H16 2H4 36 
2H4 H17 H17 H 0 1 N N N 1.612 16.594 7.242  -6.576 0.363  0.677  H17 2H4 37 
2H4 H18 H18 H 0 1 N N N 0.343 16.575 4.305  -4.736 1.495  -2.220 H18 2H4 38 
# 
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 
2H4 CAK CAJ SING N N 1  
2H4 CAK CAS SING N N 2  
2H4 CAJ NAM SING N N 3  
2H4 CAH CAS DOUB Y N 4  
2H4 CAH CAQ SING Y N 5  
2H4 CAS CAT SING Y N 6  
2H4 NAM CAU SING N N 7  
2H4 OAC CAQ SING N N 8  
2H4 CAQ CAR DOUB Y N 9  
2H4 CAT CAU SING N N 10 
2H4 CAT CAI DOUB Y N 11 
2H4 CAU CAL SING N N 12 
2H4 CAR CAI SING Y N 13 
2H4 CAR OAD SING N N 14 
2H4 CAL CAN SING N N 15 
2H4 CAG CAN DOUB Y N 16 
2H4 CAG CAP SING Y N 17 
2H4 OAB CAP SING N N 18 
2H4 CAN CAE SING Y N 19 
2H4 CAP CAO DOUB Y N 20 
2H4 CAE CAF DOUB Y N 21 
2H4 CAO CAF SING Y N 22 
2H4 CAO OAA SING N N 23 
2H4 OAC H1  SING N N 24 
2H4 CAH H2  SING N N 25 
2H4 OAD H3  SING N N 26 
2H4 CAI H4  SING N N 27 
2H4 CAK H5  SING N N 28 
2H4 CAK H6  SING N N 29 
2H4 CAJ H7  SING N N 30 
2H4 CAJ H8  SING N N 31 
2H4 NAM H9  SING N N 32 
2H4 CAU H11 SING N N 33 
2H4 CAL H12 SING N N 34 
2H4 CAL H13 SING N N 35 
2H4 CAG H14 SING N N 36 
2H4 CAE H15 SING N N 37 
2H4 CAF H16 SING N N 38 
2H4 OAA H17 SING N N 39 
2H4 OAB H18 SING N N 40 
# 
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 
2H4 SMILES           ACDLabs              12.01 "Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3"                                                                                    
2H4 InChI            InChI                1.03  "InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1" 
2H4 InChIKey         InChI                1.03  ABXZOXDTHTTZJW-LBPRGKRZSA-N                                                                                              
2H4 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O"                                                                                 
2H4 SMILES           CACTVS               3.385 "Oc1ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O"                                                                                   
2H4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O"                                                                                
2H4 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)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 
2H4 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol"             
2H4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-1-[[3,4-bis(oxidanyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2H4 "Create component"  2014-03-27 RCSB 
2H4 "Modify descriptor" 2014-09-05 RCSB 
2H4 "Initial release"   2016-06-08 RCSB 
# 
