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 2021-03-13 _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 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" HNT InChI InChI 1.03 "InChI=1S/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 1.03 RNUCRXHRBPLYTA-SECBINFHSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HNT "Create component" 2006-03-08 RCSB HNT "Modify descriptor" 2011-06-04 RCSB HNT "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HNT _pdbx_chem_comp_synonyms.name "3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##