data_HKY # _chem_comp.id HKY _chem_comp.name "1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 177.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKY _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 4BVW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HKY C1 C1 C 0 1 Y N N 45.097 -1.806 96.822 1.108 -1.432 -0.039 C1 HKY 1 HKY C2 C2 C 0 1 Y N N 43.882 -1.362 96.345 -0.226 -1.778 -0.049 C2 HKY 2 HKY C3 C3 C 0 1 Y N N 44.430 -4.085 96.408 0.482 0.895 0.032 C3 HKY 3 HKY C4 C4 C 0 1 Y N N 45.354 -3.160 96.848 1.473 -0.086 0.001 C4 HKY 4 HKY C5 C5 C 0 1 Y N N 42.948 -2.278 95.902 -1.209 -0.798 -0.021 C5 HKY 5 HKY C6 C6 C 0 1 Y N N 43.216 -3.637 95.933 -0.854 0.535 0.023 C6 HKY 6 HKY C7 C7 C 0 1 N N N 46.637 -3.660 97.348 2.900 0.298 0.011 C7 HKY 7 HKY C8 C8 C 0 1 N N N 42.224 -4.645 95.465 -1.890 1.629 0.067 C8 HKY 8 HKY C9 C9 C 0 1 N N N 41.640 -1.789 95.392 -2.652 -1.234 -0.046 C9 HKY 9 HKY C10 C10 C 0 1 N N N 41.026 -3.977 94.837 -3.249 1.079 -0.369 C10 HKY 10 HKY N11 N11 N 0 1 N N N 40.632 -2.809 95.610 -3.525 -0.145 0.401 N11 HKY 11 HKY O12 O12 O 0 1 N N N 47.140 -4.690 96.915 3.213 1.472 0.045 O12 HKY 12 HKY O13 O13 O 0 1 N N N 47.109 -2.835 98.330 3.854 -0.653 -0.019 O13 HKY 13 HKY H1 H1 H 0 1 N N N 45.838 -1.102 97.171 1.867 -2.200 -0.057 H1 HKY 14 HKY H2 H2 H 0 1 N N N 43.662 -0.305 96.318 -0.508 -2.820 -0.080 H2 HKY 15 HKY H3 H3 H 0 1 N N N 44.654 -5.141 96.435 0.758 1.938 0.063 H3 HKY 16 HKY H91C H91C H 0 0 N N N 41.356 -0.871 95.927 -2.924 -1.520 -1.062 H91C HKY 17 HKY H92C H92C H 0 0 N N N 41.721 -1.576 94.316 -2.779 -2.092 0.615 H92C HKY 18 HKY H81C H81C H 0 0 N N N 42.701 -5.300 94.721 -1.966 2.015 1.083 H81C HKY 19 HKY H82C H82C H 0 0 N N N 41.891 -5.247 96.323 -1.595 2.435 -0.604 H82C HKY 20 HKY H13 H13 H 0 1 N N N 47.931 -3.176 98.663 4.773 -0.353 -0.011 H13 HKY 21 HKY H101 H101 H 0 0 N N N 41.280 -3.665 93.813 -4.024 1.819 -0.171 H101 HKY 22 HKY H102 H102 H 0 0 N N N 40.189 -4.690 94.806 -3.225 0.845 -1.433 H102 HKY 23 HKY H11 H11 H 0 1 N N N 40.585 -3.041 96.581 -4.497 -0.407 0.326 H11 HKY 24 # 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 HKY C1 C2 SING Y N 1 HKY C1 C4 DOUB Y N 2 HKY C2 C5 DOUB Y N 3 HKY C3 C4 SING Y N 4 HKY C3 C6 DOUB Y N 5 HKY C4 C7 SING N N 6 HKY C5 C6 SING Y N 7 HKY C5 C9 SING N N 8 HKY C6 C8 SING N N 9 HKY C7 O12 DOUB N N 10 HKY C7 O13 SING N N 11 HKY C8 C10 SING N N 12 HKY C9 N11 SING N N 13 HKY C10 N11 SING N N 14 HKY C1 H1 SING N N 15 HKY C2 H2 SING N N 16 HKY C3 H3 SING N N 17 HKY C9 H91C SING N N 18 HKY C9 H92C SING N N 19 HKY C8 H81C SING N N 20 HKY C8 H82C SING N N 21 HKY O13 H13 SING N N 22 HKY C10 H101 SING N N 23 HKY C10 H102 SING N N 24 HKY N11 H11 SING N N 25 # 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 HKY SMILES ACDLabs 12.01 "O=C(O)c1ccc2c(c1)CCNC2" HKY InChI InChI 1.03 "InChI=1S/C10H11NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-2,5,11H,3-4,6H2,(H,12,13)" HKY InChIKey InChI 1.03 QEMYLDYQDFRTRT-UHFFFAOYSA-N HKY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2CNCCc2c1" HKY SMILES CACTVS 3.385 "OC(=O)c1ccc2CNCCc2c1" HKY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1C(=O)O)CCNC2" HKY SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1C(=O)O)CCNC2" # 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 HKY "SYSTEMATIC NAME" ACDLabs 12.01 "1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid" HKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HKY "Create component" 2013-06-28 EBI HKY "Initial release" 2014-07-16 RCSB HKY "Modify descriptor" 2014-09-05 RCSB #