data_DI8 # _chem_comp.id DI8 _chem_comp.name "(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _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 2014-12-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 177.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DI8 _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 4RWA _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DI8 C C C 0 1 N N N Y N Y -50.887 -34.055 5.244 2.793 0.195 -0.029 C DI8 1 DI8 N N N 0 1 N N N Y Y N -49.132 -33.596 6.714 0.968 -1.390 0.259 N DI8 2 DI8 O O O 0 1 N N N Y N Y -51.955 -34.767 4.847 3.328 -0.348 0.909 O DI8 3 DI8 C1 C1 C 0 1 N N N N N N -50.693 -35.410 7.332 0.455 0.990 0.212 C1 DI8 4 DI8 C2 C2 C 0 1 Y N N N N N -51.420 -34.492 8.021 -0.991 0.579 0.105 C2 DI8 5 DI8 C3 C3 C 0 1 Y N N N N N -52.692 -34.823 8.446 -1.967 1.556 0.226 C3 DI8 6 DI8 C4 C4 C 0 1 Y N N N N N -53.432 -33.897 9.177 -3.303 1.222 0.139 C4 DI8 7 DI8 C5 C5 C 0 1 Y N N N N N -52.915 -32.639 9.483 -3.671 -0.095 -0.069 C5 DI8 8 DI8 C6 C6 C 0 1 Y N N N N N -51.639 -32.303 9.060 -2.700 -1.068 -0.192 C6 DI8 9 DI8 C7 C7 C 0 1 Y N N N N N -50.885 -33.227 8.334 -1.356 -0.733 -0.106 C7 DI8 10 DI8 C8 C8 C 0 1 N N N N N N -49.596 -32.843 7.919 -0.333 -1.828 -0.257 C8 DI8 11 DI8 CA CA C 0 1 N N S Y N N -50.022 -34.665 6.167 1.354 -0.109 -0.355 CA DI8 12 DI8 OXT OXT O 0 1 N Y N Y N Y -50.617 -32.938 4.797 3.480 1.073 -0.776 OXT DI8 13 DI8 H HN H 0 1 N Y N Y Y N -48.261 -34.027 6.950 1.674 -2.093 0.102 HN DI8 14 DI8 HXT HXT H 0 1 N Y N Y N Y -51.270 -32.688 4.154 4.400 1.236 -0.528 HXT DI8 15 DI8 H1 H1 H 0 1 N N N N N N -51.352 -36.201 6.945 0.612 1.911 -0.350 H1 DI8 16 DI8 H1A H1A H 0 1 N N N N N N -49.929 -35.856 7.986 0.707 1.158 1.259 H1A DI8 17 DI8 H3 H3 H 0 1 N N N N N N -53.109 -35.792 8.213 -1.680 2.585 0.389 H3 DI8 18 DI8 H4 H4 H 0 1 N N N N N N -54.425 -34.158 9.513 -4.060 1.987 0.234 H4 DI8 19 DI8 H5 H5 H 0 1 N N N N N N -53.505 -31.931 10.046 -4.715 -0.361 -0.136 H5 DI8 20 DI8 H6 H6 H 0 1 N N N N N N -51.230 -31.331 9.291 -2.987 -2.096 -0.354 H6 DI8 21 DI8 H8 H8 H 0 1 N N N N N N -48.891 -33.028 8.743 -0.234 -2.086 -1.311 H8 DI8 22 DI8 H8A H8A H 0 1 N N N N N N -49.608 -31.769 7.680 -0.663 -2.707 0.298 H8A DI8 23 DI8 HA HA H 0 1 N N N Y N N -49.388 -35.391 5.637 1.228 -0.168 -1.436 HA DI8 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 DI8 O C DOUB N N 1 DI8 OXT C SING N N 2 DI8 C CA SING N N 3 DI8 CA N SING N N 4 DI8 N C8 SING N N 5 DI8 N H SING N N 6 DI8 OXT HXT SING N N 7 DI8 CA C1 SING N N 8 DI8 C1 C2 SING N N 9 DI8 C1 H1 SING N N 10 DI8 C1 H1A SING N N 11 DI8 C2 C7 DOUB Y N 12 DI8 C2 C3 SING Y N 13 DI8 C3 C4 DOUB Y N 14 DI8 C3 H3 SING N N 15 DI8 C4 C5 SING Y N 16 DI8 C4 H4 SING N N 17 DI8 C6 C5 DOUB Y N 18 DI8 C5 H5 SING N N 19 DI8 C7 C6 SING Y N 20 DI8 C6 H6 SING N N 21 DI8 C8 C7 SING N N 22 DI8 C8 H8 SING N N 23 DI8 C8 H8A SING N N 24 DI8 CA HA 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 DI8 SMILES ACDLabs 12.01 "O=C(O)C2NCc1ccccc1C2" DI8 InChI InChI 1.03 "InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1" DI8 InChIKey InChI 1.03 BWKMGYQJPOAASG-VIFPVBQESA-N DI8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1Cc2ccccc2CN1" DI8 SMILES CACTVS 3.385 "OC(=O)[CH]1Cc2ccccc2CN1" DI8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C[C@H](NC2)C(=O)O" DI8 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(NC2)C(=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 DI8 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" DI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-1,2,3,4-tetrahydroisoquinoline-3-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 DI8 "Create component" 2014-12-10 RCSB DI8 "Initial release" 2015-01-14 RCSB DI8 "Modify backbone" 2023-11-03 PDBE #