data_0Y8 # _chem_comp.id 0Y8 _chem_comp.name "(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H13 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-12 _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 337.169 _chem_comp.one_letter_code P _chem_comp.three_letter_code 0Y8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3OYP _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 0Y8 C1 C1 C 0 1 Y N N N N N 15.157 -30.743 -3.601 0.074 3.509 -0.229 C1 0Y8 1 0Y8 N2 N2 N 0 1 Y N N N N N 14.586 -31.060 -4.826 0.777 2.390 -0.111 N2 0Y8 2 0Y8 C3 C3 C 0 1 Y N N N N N 15.272 -31.718 -2.622 -1.285 3.504 -0.280 C3 0Y8 3 0Y8 C4 C4 C 0 1 Y N N N N N 14.132 -32.346 -5.081 0.215 1.201 -0.035 C4 0Y8 4 0Y8 C5 C5 C 0 1 Y N N N N N 14.821 -33.004 -2.873 -1.962 2.271 -0.211 C5 0Y8 5 0Y8 C6 C6 C 0 1 Y N N N N N 14.249 -33.326 -4.102 -1.191 1.088 -0.080 C6 0Y8 6 0Y8 C7 C7 C 0 1 Y N N N N N 13.933 -35.586 -3.334 -3.202 -0.201 -0.051 C7 0Y8 7 0Y8 C8 C8 C 0 1 Y N N N N N 13.805 -34.624 -4.329 -1.840 -0.152 -0.003 C8 0Y8 8 0Y8 C9 C9 C 0 1 Y N N N N N 14.503 -35.267 -2.112 -3.959 0.961 -0.186 C9 0Y8 9 0Y8 C10 C10 C 0 1 Y N N N N N 14.949 -33.973 -1.884 -3.360 2.183 -0.257 C10 0Y8 10 0Y8 BR1 BR1 BR 0 0 N N N N N N 13.335 -37.339 -3.641 -4.076 -1.875 0.045 BR11 0Y8 11 0Y8 O12 O12 O 0 1 N N N N N N 13.573 -32.656 -6.289 0.983 0.092 0.084 O12 0Y8 12 0Y8 C13 C13 C 0 1 N N R N N N 13.193 -31.762 -7.331 2.399 0.284 0.122 C13 0Y8 13 0Y8 C14 C14 C 0 1 N N N N N N 11.774 -31.263 -7.169 3.133 -0.938 -0.477 C14 0Y8 14 0Y8 CA C15 C 0 1 N N S Y N N 11.013 -32.543 -7.488 4.361 -1.151 0.427 C15 0Y8 15 0Y8 N N16 N 0 1 N N N Y Y N 11.843 -33.341 -8.451 4.333 -0.089 1.455 N16 0Y8 16 0Y8 C17 C17 C 0 1 N N N N N N 13.129 -32.625 -8.585 2.909 0.312 1.584 C17 0Y8 17 0Y8 C C18 C 0 1 N N N Y N Y 9.630 -32.393 -8.100 5.624 -1.048 -0.390 C18 0Y8 18 0Y8 O O19 O 0 1 N N N Y N Y 9.521 -32.072 -9.266 6.267 -0.025 -0.381 O19 0Y8 19 0Y8 H1 H1 H 0 1 N N N N N N 15.510 -29.740 -3.411 0.597 4.453 -0.281 H1 0Y8 20 0Y8 H13 H2 H 0 1 N N N N N N 15.712 -31.476 -1.666 -1.835 4.429 -0.372 H2 0Y8 21 0Y8 H3 H3 H 0 1 N N N N N N 13.361 -34.885 -5.278 -1.265 -1.061 0.093 H3 0Y8 22 0Y8 H4 H4 H 0 1 N N N N N N 14.599 -36.019 -1.343 -5.036 0.893 -0.221 H4 0Y8 23 0Y8 H5 H5 H 0 1 N N N N N N 15.397 -33.718 -0.935 -3.959 3.078 -0.349 H5 0Y8 24 0Y8 H6 H6 H 0 1 N N N N N N 13.900 -30.928 -7.456 2.677 1.197 -0.404 H6 0Y8 25 0Y8 H7 H7 H 0 1 N N N N N N 11.539 -30.459 -7.882 2.488 -1.816 -0.452 H7 0Y8 26 0Y8 H8 H8 H 0 1 N N N N N N 11.577 -30.914 -6.144 3.446 -0.728 -1.500 H8 0Y8 27 0Y8 HA H9 H 0 1 N N N Y N N 10.913 -33.121 -6.557 4.307 -2.130 0.903 H9 0Y8 28 0Y8 H10 H10 H 0 1 N N N N N N 13.971 -33.333 -8.618 2.829 1.316 2.001 H10 0Y8 29 0Y8 H11 H11 H 0 1 N N N N N N 13.139 -32.002 -9.491 2.362 -0.404 2.197 H11 0Y8 30 0Y8 H H12 H 0 1 N Y N Y Y N 11.385 -33.398 -9.338 4.906 0.695 1.181 H12 0Y8 31 0Y8 OXT OXT O 0 1 N Y N Y N Y ? ? ? 6.033 -2.092 -1.128 OXT 0Y8 32 0Y8 HXT HXT H 0 1 N Y N Y N Y ? ? ? 6.849 -1.978 -1.635 HXT 0Y8 33 # 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 0Y8 O C DOUB N N 1 0Y8 C17 N SING N N 2 0Y8 C17 C13 SING N N 3 0Y8 N CA SING N N 4 0Y8 C CA SING N N 5 0Y8 CA C14 SING N N 6 0Y8 C13 C14 SING N N 7 0Y8 C13 O12 SING N N 8 0Y8 O12 C4 SING N N 9 0Y8 C4 N2 DOUB Y N 10 0Y8 C4 C6 SING Y N 11 0Y8 N2 C1 SING Y N 12 0Y8 C8 C6 DOUB Y N 13 0Y8 C8 C7 SING Y N 14 0Y8 C6 C5 SING Y N 15 0Y8 BR1 C7 SING N N 16 0Y8 C1 C3 DOUB Y N 17 0Y8 C7 C9 DOUB Y N 18 0Y8 C5 C3 SING Y N 19 0Y8 C5 C10 DOUB Y N 20 0Y8 C9 C10 SING Y N 21 0Y8 C1 H1 SING N N 22 0Y8 C3 H13 SING N N 23 0Y8 C8 H3 SING N N 24 0Y8 C9 H4 SING N N 25 0Y8 C10 H5 SING N N 26 0Y8 C13 H6 SING N N 27 0Y8 C14 H7 SING N N 28 0Y8 C14 H8 SING N N 29 0Y8 CA HA SING N N 30 0Y8 C17 H10 SING N N 31 0Y8 C17 H11 SING N N 32 0Y8 N H SING N N 33 0Y8 C OXT SING N N 34 0Y8 OXT HXT SING N N 35 # 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 0Y8 SMILES ACDLabs 12.01 "O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3" 0Y8 InChI InChI 1.03 "InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1" 0Y8 InChIKey InChI 1.03 AXTJAJXOHLUNEA-PWSUYJOCSA-N 0Y8 SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1C[C@H](CN1)Oc2nccc3ccc(Br)cc23" 0Y8 SMILES CACTVS 3.370 "OC(=O)[CH]1C[CH](CN1)Oc2nccc3ccc(Br)cc23" 0Y8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2O[C@@H]3C[C@H](NC3)C(=O)O)Br" 0Y8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2OC3CC(NC3)C(=O)O)Br" # 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 0Y8 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline" 0Y8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4R)-4-(7-bromanylisoquinolin-1-yl)oxypyrrolidine-2-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 0Y8 "Create component" 2012-09-12 RCSB 0Y8 "Initial release" 2012-12-07 RCSB 0Y8 "Modify backbone" 2023-11-03 PDBE #