data_T9J # _chem_comp.id T9J _chem_comp.name "Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-18 _chem_comp.pdbx_modified_date 2020-04-10 _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 339.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T9J _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 5RG1 _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 T9J N1 N1 N 0 1 N N N 7.991 2.594 22.440 2.395 -1.627 0.920 N1 T9J 1 T9J C4 C1 C 0 1 N N N 6.526 0.583 22.515 1.760 0.009 -0.783 C4 T9J 2 T9J C5 C2 C 0 1 Y N N 6.273 0.626 21.028 2.931 0.903 -0.470 C5 T9J 3 T9J C6 C3 C 0 1 Y N N 5.386 1.538 20.475 4.221 0.418 -0.586 C6 T9J 4 T9J C7 C4 C 0 1 Y N N 5.174 1.599 19.108 5.296 1.235 -0.300 C7 T9J 5 T9J C8 C5 C 0 1 Y N N 5.863 0.737 18.273 5.082 2.545 0.106 C8 T9J 6 T9J C10 C6 C 0 1 Y N N 6.951 -0.224 20.169 2.715 2.210 -0.072 C10 T9J 7 T9J C13 C7 C 0 1 N N N 11.351 -1.592 22.376 -3.507 -0.803 -0.056 C13 T9J 8 T9J C1 C8 C 0 1 N N N 7.712 4.976 22.568 3.916 -3.542 0.551 C1 T9J 9 T9J C11 C9 C 0 1 N N N 9.043 0.453 22.330 0.079 -1.525 0.203 C11 T9J 10 T9J C12 C10 C 0 1 N N N 9.980 -1.728 21.882 -2.334 -1.692 -0.092 C12 T9J 11 T9J C14 C11 C 0 1 N N N 12.458 -1.642 22.833 -4.442 -0.094 -0.027 C14 T9J 12 T9J C2 C12 C 0 1 N N N 7.281 3.596 22.950 2.815 -2.615 0.105 C2 T9J 13 T9J C3 C13 C 0 1 N N S 7.866 1.223 22.914 1.325 -0.726 0.486 C3 T9J 14 T9J C9 C14 C 0 1 Y N N 6.755 -0.172 18.802 3.788 3.030 0.222 C9 T9J 15 T9J N2 N2 N 0 1 N N N 9.096 -0.844 22.611 -1.123 -0.915 0.184 N2 T9J 16 T9J O1 O1 O 0 1 N N N 6.307 3.385 23.664 2.307 -2.758 -0.987 O1 T9J 17 T9J O2 O2 O 0 1 N N N 5.702 0.784 16.930 6.139 3.351 0.389 O2 T9J 18 T9J O3 O3 O 0 1 N N N 9.866 1.017 21.611 0.158 -2.717 -0.009 O3 T9J 19 T9J BR1 BR1 BR 0 0 N N N 14.180 -1.925 23.660 -5.955 1.054 0.020 BR1 T9J 20 T9J H4 H1 H 0 1 N N N 8.636 2.790 21.702 2.799 -1.515 1.795 H4 T9J 21 T9J H7 H2 H 0 1 N N N 6.529 -0.468 22.840 0.932 0.612 -1.156 H7 T9J 22 T9J H6 H3 H 0 1 N N N 5.714 1.122 23.025 2.050 -0.718 -1.542 H6 T9J 23 T9J H8 H4 H 0 1 N N N 4.850 2.214 21.124 4.387 -0.602 -0.901 H8 T9J 24 T9J H9 H5 H 0 1 N N N 4.476 2.314 18.697 6.303 0.855 -0.390 H9 T9J 25 T9J H11 H6 H 0 1 N N N 7.647 -0.942 20.576 1.707 2.588 0.014 H11 T9J 26 T9J H2 H7 H 0 1 N N N 7.032 5.712 23.021 4.118 -4.271 -0.234 H2 T9J 27 T9J H1 H8 H 0 1 N N N 8.736 5.153 22.928 4.819 -2.965 0.752 H1 T9J 28 T9J H3 H9 H 0 1 N N N 7.686 5.078 21.473 3.608 -4.062 1.459 H3 T9J 29 T9J H14 H10 H 0 1 N N N 9.647 -2.768 22.017 -2.445 -2.472 0.662 H14 T9J 30 T9J H15 H11 H 0 1 N N N 9.952 -1.470 20.813 -2.255 -2.150 -1.078 H15 T9J 31 T9J H5 H13 H 0 1 N N N 7.946 1.206 24.011 1.119 -0.000 1.274 H5 T9J 32 T9J H10 H14 H 0 1 N N N 7.298 -0.841 18.151 3.618 4.049 0.537 H10 T9J 33 T9J H13 H15 H 0 1 N N N 8.517 -1.215 23.337 -1.186 0.038 0.353 H13 T9J 34 T9J H12 H16 H 0 1 N N N 6.250 0.124 16.522 6.469 3.849 -0.372 H12 T9J 35 # # 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 T9J C1 C2 SING N N 1 T9J C2 O1 DOUB N N 2 T9J C2 N1 SING N N 3 T9J N1 C3 SING N N 4 T9J C3 C4 SING N N 5 T9J C4 C5 SING N N 6 T9J C5 C6 DOUB Y N 7 T9J C6 C7 SING Y N 8 T9J C7 C8 DOUB Y N 9 T9J C8 C9 SING Y N 10 T9J C9 C10 DOUB Y N 11 T9J C8 O2 SING N N 12 T9J C3 C11 SING N N 13 T9J C11 O3 DOUB N N 14 T9J C11 N2 SING N N 15 T9J N2 C12 SING N N 16 T9J C12 C13 SING N N 17 T9J C13 C14 TRIP N N 18 T9J C5 C10 SING Y N 19 T9J N1 H4 SING N N 20 T9J C4 H7 SING N N 21 T9J C4 H6 SING N N 22 T9J C6 H8 SING N N 23 T9J C7 H9 SING N N 24 T9J C10 H11 SING N N 25 T9J C1 H2 SING N N 26 T9J C1 H1 SING N N 27 T9J C1 H3 SING N N 28 T9J C12 H14 SING N N 29 T9J C12 H15 SING N N 30 T9J C3 H5 SING N N 31 T9J C9 H10 SING N N 32 T9J N2 H13 SING N N 33 T9J O2 H12 SING N N 34 T9J C14 BR1 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 T9J SMILES ACDLabs 12.01 "N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O" T9J InChI InChI 1.03 "InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1" T9J InChIKey InChI 1.03 NITJFOXRSHCWBE-ZDUSSCGKSA-N T9J SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr" T9J SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr" T9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr" T9J SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr" # # 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 T9J "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide" T9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-(4-hydroxyphenyl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T9J "Create component" 2020-03-18 RCSB T9J "Initial release" 2020-04-15 RCSB ##