data_68N # _chem_comp.id 68N _chem_comp.name "[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-17 _chem_comp.pdbx_modified_date 2016-06-24 _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 163.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68N _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 5BZE _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 68N CAD C1 C 0 1 Y N N 12.249 -3.331 -1.695 2.475 0.569 0.234 CAD 68N 1 68N CAB C2 C 0 1 Y N N 11.306 -2.965 -2.650 3.007 -0.701 0.131 CAB 68N 2 68N CAC C3 C 0 1 Y N N 10.020 -3.458 -2.574 2.177 -1.775 -0.129 CAC 68N 3 68N CAE C4 C 0 1 Y N N 9.681 -4.330 -1.515 0.820 -1.573 -0.285 CAE 68N 4 68N CAK C5 C 0 1 Y N N 10.610 -4.718 -0.523 0.284 -0.298 -0.183 CAK 68N 5 68N CAJ C6 C 0 1 Y N N 11.917 -4.195 -0.642 1.113 0.772 0.080 CAJ 68N 6 68N CAH C7 C 0 1 N N N 12.957 -4.487 0.271 0.574 2.173 0.218 CAH 68N 7 68N CAG C8 C 0 1 N N N 12.619 -5.715 1.088 -0.830 2.255 -0.382 CAG 68N 8 68N NAI N1 N 0 1 N N N 11.255 -5.617 1.620 -1.640 1.160 0.175 NAI 68N 9 68N CAL C9 C 0 1 N N S 10.244 -5.600 0.527 -1.201 -0.128 -0.366 CAL 68N 10 68N CAF C10 C 0 1 N N N 10.000 -7.017 -0.038 -1.933 -1.257 0.361 CAF 68N 11 68N OAA O1 O 0 1 N N N 8.659 -7.158 -0.522 -3.334 -1.166 0.094 OAA 68N 12 68N H1 H1 H 0 1 N N N 13.254 -2.943 -1.766 3.124 1.408 0.441 H1 68N 13 68N H2 H2 H 0 1 N N N 11.581 -2.295 -3.451 4.069 -0.854 0.252 H2 68N 14 68N H3 H3 H 0 1 N N N 9.283 -3.182 -3.313 2.589 -2.770 -0.209 H3 68N 15 68N H4 H4 H 0 1 N N N 8.673 -4.715 -1.462 0.173 -2.413 -0.489 H4 68N 16 68N H5 H5 H 0 1 N N N 13.887 -4.669 -0.287 0.533 2.443 1.273 H5 68N 17 68N H6 H6 H 0 1 N N N 13.096 -3.630 0.947 1.232 2.867 -0.305 H6 68N 18 68N H7 H7 H 0 1 N N N 12.696 -6.607 0.449 -1.282 3.213 -0.126 H7 68N 19 68N H8 H8 H 0 1 N N N 13.329 -5.800 1.924 -0.771 2.152 -1.466 H8 68N 20 68N H9 H9 H 0 1 N N N 11.173 -4.774 2.152 -2.622 1.311 -0.002 H9 68N 21 68N H11 H11 H 0 1 N N N 9.292 -5.257 0.958 -1.440 -0.173 -1.429 H11 68N 22 68N H12 H12 H 0 1 N N N 10.174 -7.756 0.758 -1.558 -2.219 0.010 H12 68N 23 68N H13 H13 H 0 1 N N N 10.701 -7.199 -0.866 -1.762 -1.170 1.434 H13 68N 24 68N H14 H14 H 0 1 N N N 8.536 -8.036 -0.863 -3.862 -1.853 0.524 H14 68N 25 # 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 68N CAB CAC DOUB Y N 1 68N CAB CAD SING Y N 2 68N CAC CAE SING Y N 3 68N CAD CAJ DOUB Y N 4 68N CAE CAK DOUB Y N 5 68N CAJ CAK SING Y N 6 68N CAJ CAH SING N N 7 68N CAK CAL SING N N 8 68N OAA CAF SING N N 9 68N CAF CAL SING N N 10 68N CAH CAG SING N N 11 68N CAL NAI SING N N 12 68N CAG NAI SING N N 13 68N CAD H1 SING N N 14 68N CAB H2 SING N N 15 68N CAC H3 SING N N 16 68N CAE H4 SING N N 17 68N CAH H5 SING N N 18 68N CAH H6 SING N N 19 68N CAG H7 SING N N 20 68N CAG H8 SING N N 21 68N NAI H9 SING N N 22 68N CAL H11 SING N N 23 68N CAF H12 SING N N 24 68N CAF H13 SING N N 25 68N OAA H14 SING N N 26 # 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 68N SMILES ACDLabs 12.01 "c1c2c(ccc1)C(NCC2)CO" 68N InChI InChI 1.03 "InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m1/s1" 68N InChIKey InChI 1.03 BGGIPVPHBWWEJT-SNVBAGLBSA-N 68N SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1NCCc2ccccc12" 68N SMILES CACTVS 3.385 "OC[CH]1NCCc2ccccc12" 68N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCN[C@@H]2CO" 68N SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCNC2CO" # 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 68N "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol" 68N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(1~{S})-1,2,3,4-tetrahydroisoquinolin-1-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 68N "Create component" 2016-02-17 RCSB 68N "Initial release" 2016-06-29 RCSB #