data_HNT
# 
_chem_comp.id                                    HNT 
_chem_comp.name                                  [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        208.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HNT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2G70 
_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 
HNT C1   C1   C 0  1 N N N 28.136 45.605 18.304 1.835  -1.307 0.138  C1   HNT 1  
HNT C2   C2   C 0  1 N N R 27.778 44.818 19.566 2.744  -0.133 -0.230 C2   HNT 2  
HNT O2   O2   O -1 1 N N N 26.351 41.281 13.781 -4.561 -0.538 -0.091 O2   HNT 3  
HNT C4   C4   C 0  1 N N N 27.630 42.639 18.479 1.123  1.546  0.072  C4   HNT 4  
HNT C5   C5   C 0  1 Y N N 27.077 42.713 16.032 -1.268 0.853  0.004  C5   HNT 5  
HNT C6   C6   C 0  1 Y N N 26.906 43.366 14.817 -2.262 -0.104 -0.018 C6   HNT 6  
HNT C7   C7   C 0  1 Y N N 27.130 44.738 14.743 -1.930 -1.446 0.009  C7   HNT 7  
HNT C8   C8   C 0  1 Y N N 27.527 45.444 15.875 -0.603 -1.824 0.059  C8   HNT 8  
HNT O22  O22  O 0  1 N N N 27.607 45.023 21.968 5.057  0.541  -0.420 O22  HNT 9  
HNT C22  C22  C 0  1 N N N 28.266 45.554 20.816 4.204  -0.515 0.026  C22  HNT 10 
HNT C8A  C8A  C 0  1 Y N N 27.700 44.786 17.087 0.395  -0.864 0.082  C8A  HNT 11 
HNT N1   N1   N 1  1 N N N 26.591 42.680 13.718 -3.684 0.306  -0.071 N1   HNT 12 
HNT O3   O3   O 0  1 N N N 26.488 43.342 12.465 -3.976 1.489  -0.094 O3   HNT 13 
HNT C4A  C4A  C 0  1 Y N N 27.473 43.415 17.169 0.065  0.475  0.053  C4A  HNT 14 
HNT N41  N41  N 0  1 N N N 28.327 43.455 19.488 2.384  1.025  0.601  N41  HNT 15 
HNT H11  1H1  H 0  1 N N N 27.625 46.579 18.308 1.992  -2.123 -0.568 H11  HNT 16 
HNT H12  2H1  H 0  1 N N N 29.221 45.779 18.268 2.071  -1.648 1.146  H12  HNT 17 
HNT H2   H2   H 0  1 N N N 26.683 44.736 19.638 2.611  0.117  -1.282 H2   HNT 18 
HNT H41A 1H4  H 0  0 N N N 26.631 42.382 18.860 1.285  1.909  -0.943 H41A HNT 19 
HNT H42  2H4  H 0  1 N N N 28.215 41.727 18.288 0.786  2.372  0.698  H42  HNT 20 
HNT H5   H5   H 0  1 N N N 26.901 41.649 16.096 -1.529 1.901  -0.017 H5   HNT 21 
HNT H7   H7   H 0  1 N N N 26.995 45.256 13.805 -2.707 -2.196 -0.009 H7   HNT 22 
HNT H8   H8   H 0  1 N N N 27.701 46.508 15.811 -0.342 -2.872 0.080  H8   HNT 23 
HNT H22  H22  H 0  1 N N N 28.238 44.905 22.668 5.965  0.261  -0.241 H22  HNT 24 
HNT H221 1H22 H 0  0 N N N 28.037 46.626 20.724 4.441  -1.428 -0.518 H221 HNT 25 
HNT H222 2H22 H 0  0 N N N 29.353 45.419 20.920 4.355  -0.678 1.093  H222 HNT 26 
HNT H41  H41  H 0  1 N N N 29.294 43.513 19.240 3.084  1.733  0.435  H41  HNT 27 
# 
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 
HNT C1  C2   SING N N 1  
HNT C1  C8A  SING N N 2  
HNT C1  H11  SING N N 3  
HNT C1  H12  SING N N 4  
HNT C2  C22  SING N N 5  
HNT C2  N41  SING N N 6  
HNT C2  H2   SING N N 7  
HNT O2  N1   SING N N 8  
HNT C4  C4A  SING N N 9  
HNT C4  N41  SING N N 10 
HNT C4  H41A SING N N 11 
HNT C4  H42  SING N N 12 
HNT C5  C6   SING Y N 13 
HNT C5  C4A  DOUB Y N 14 
HNT C5  H5   SING N N 15 
HNT C6  C7   DOUB Y N 16 
HNT C6  N1   SING N N 17 
HNT C7  C8   SING Y N 18 
HNT C7  H7   SING N N 19 
HNT C8  C8A  DOUB Y N 20 
HNT C8  H8   SING N N 21 
HNT O22 C22  SING N N 22 
HNT O22 H22  SING N N 23 
HNT C22 H221 SING N N 24 
HNT C22 H222 SING N N 25 
HNT C8A C4A  SING Y N 26 
HNT N1  O3   DOUB N N 27 
HNT N41 H41  SING N N 28 
# 
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 
HNT SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccc2c(c1)CNC(C2)CO                                                              
HNT InChI            InChI                1.02b InChI=1/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1 
HNT InChIKey         InChI                1.02b RNUCRXHRBPLYTA-SECBINFHBE                                                                     
HNT SMILES_CANONICAL CACTVS               3.341 OC[C@H]1Cc2ccc(cc2CN1)[N+]([O-])=O                                                            
HNT SMILES           CACTVS               3.341 OC[CH]1Cc2ccc(cc2CN1)[N+]([O-])=O                                                             
HNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1[N+](=O)[O-])CN[C@H](C2)CO                                                          
HNT SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1[N+](=O)[O-])CNC(C2)CO                                                              
# 
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 
HNT "SYSTEMATIC NAME" ACDLabs              10.04 [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol 
HNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol 
# 
