data_UB4 # _chem_comp.id UB4 _chem_comp.name "(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-06 _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 236.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UB4 _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 6WUU _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 UB4 C C1 C 0 1 N N N Y N Y 21.770 70.182 0.929 -4.280 -0.618 0.436 C UB4 1 UB4 CA C2 C 0 1 N N S Y N N 22.257 68.821 0.470 -3.358 0.044 -0.555 CA UB4 2 UB4 CB C3 C 0 1 N N N N N N 23.468 68.462 1.322 -1.912 -0.085 -0.072 CB UB4 3 UB4 CG C4 C 0 1 N N N N N N 23.514 66.975 1.657 -0.967 0.476 -1.136 CG UB4 4 UB4 CD C5 C 0 1 Y N N N N N 23.806 66.190 0.391 0.457 0.349 -0.659 CD UB4 5 UB4 CT1 C6 C 0 1 Y N N N N N 25.950 65.098 -2.336 3.476 -1.615 -0.484 CT1 UB4 6 UB4 CT2 C7 C 0 1 Y N N N N N 23.447 63.901 -2.761 3.978 0.754 0.869 CT2 UB4 7 UB4 CZ2 C8 C 0 1 Y N N N N N 23.654 64.737 -1.657 2.728 0.545 0.293 CZ2 UB4 8 UB4 CZ1 C9 C 0 1 Y N N N N N 24.889 65.333 -1.438 2.457 -0.645 -0.393 CZ1 UB4 9 UB4 CI1 C10 C 0 1 Y N N N N N 25.738 64.274 -3.424 4.693 -1.393 0.086 CI1 UB4 10 UB4 CI2 C11 C 0 1 Y N N N N N 24.497 63.671 -3.647 4.954 -0.212 0.765 CI2 UB4 11 UB4 NE1 N1 N 0 1 Y N N N N N 25.011 66.178 -0.274 1.202 -0.668 -0.879 NE1 UB4 12 UB4 N N2 N 0 1 N N N Y Y N 22.624 68.854 -0.926 -3.709 1.465 -0.677 N UB4 13 UB4 O O1 O 0 1 N N N Y N Y 22.301 71.184 0.582 -4.888 0.052 1.237 O UB4 14 UB4 SE1 S1 S 0 1 Y N N N N N 22.681 65.240 -0.416 1.281 1.547 0.234 SE1 UB4 15 UB4 HA H2 H 0 1 N N N Y N N 21.464 68.077 0.638 -3.461 -0.440 -1.526 HA UB4 16 UB4 HB1 H3 H 0 1 N N N N N N 24.381 68.730 0.771 -1.788 0.474 0.856 HB1 UB4 17 UB4 HB2 H4 H 0 1 N N N N N N 23.424 69.036 2.260 -1.680 -1.135 0.104 HB2 UB4 18 UB4 HG1 H5 H 0 1 N N N N N N 22.544 66.660 2.070 -1.091 -0.083 -2.063 HG1 UB4 19 UB4 HG2 H6 H 0 1 N N N N N N 24.306 66.788 2.397 -1.199 1.526 -1.311 HG2 UB4 20 UB4 HT1 H7 H 0 1 N N N N N N 26.915 65.556 -2.175 3.289 -2.541 -1.008 HT1 UB4 21 UB4 HT2 H8 H 0 1 N N N N N N 22.484 63.440 -2.924 4.183 1.674 1.397 HT2 UB4 22 UB4 HI1 H9 H 0 1 N N N N N N 26.547 64.092 -4.116 5.464 -2.145 0.008 HI1 UB4 23 UB4 HI2 H10 H 0 1 N N N N N N 24.353 63.029 -4.503 5.924 -0.049 1.212 HI2 UB4 24 UB4 H H11 H 0 1 N N N Y Y N 22.942 67.949 -1.209 -4.637 1.577 -1.056 H UB4 25 UB4 H2 H12 H 0 1 N Y N Y Y N 21.829 69.114 -1.474 -3.622 1.936 0.211 H2 UB4 26 UB4 OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.431 -1.952 0.425 OXT UB4 27 UB4 HXT H1 H 0 1 N Y N Y N Y ? ? ? -5.033 -2.331 1.080 H1 UB4 28 # 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 UB4 CI2 CI1 DOUB Y N 1 UB4 CI2 CT2 SING Y N 2 UB4 CI1 CT1 SING Y N 3 UB4 CT2 CZ2 DOUB Y N 4 UB4 CT1 CZ1 DOUB Y N 5 UB4 CZ2 CZ1 SING Y N 6 UB4 CZ2 SE1 SING Y N 7 UB4 CZ1 NE1 SING Y N 8 UB4 N CA SING N N 9 UB4 SE1 CD SING Y N 10 UB4 NE1 CD DOUB Y N 11 UB4 CD CG SING N N 12 UB4 CA C SING N N 13 UB4 CA CB SING N N 14 UB4 O C DOUB N N 15 UB4 CB CG SING N N 16 UB4 CA HA SING N N 17 UB4 CB HB1 SING N N 18 UB4 CB HB2 SING N N 19 UB4 CG HG1 SING N N 20 UB4 CG HG2 SING N N 21 UB4 CT1 HT1 SING N N 22 UB4 CT2 HT2 SING N N 23 UB4 CI1 HI1 SING N N 24 UB4 CI2 HI2 SING N N 25 UB4 N H SING N N 26 UB4 N H2 SING N N 27 UB4 C OXT SING N N 28 UB4 OXT HXT SING N N 29 # 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 UB4 SMILES ACDLabs 12.01 "C(O)(C(CCc2nc1ccccc1s2)N)=O" UB4 InChI InChI 1.03 "InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1" UB4 InChIKey InChI 1.03 QGQYYZFCDVMFIU-ZETCQYMHSA-N UB4 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCc1sc2ccccc2n1)C(O)=O" UB4 SMILES CACTVS 3.385 "N[CH](CCc1sc2ccccc2n1)C(O)=O" UB4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)CC[C@@H](C(=O)O)N" UB4 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)CCC(C(=O)O)N" # 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 UB4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid" UB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-4-(1,3-benzothiazol-2-yl)butanoic 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 UB4 "Create component" 2020-05-06 RCSB UB4 "Initial release" 2020-05-20 RCSB UB4 "Modify backbone" 2023-11-03 PDBE #