data_B2C # _chem_comp.id B2C _chem_comp.name "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H16 Br N3 O5" _chem_comp.mon_nstd_parent_comp_id Thr,Tyr,Gly _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _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 398.209 _chem_comp.one_letter_code TYG _chem_comp.three_letter_code B2C _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 6OGA _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 B2C CB1 CB1 C 0 1 N N R N N N 7.470 8.810 4.141 3.695 2.436 0.869 CB1 B2C 1 B2C CB2 CB2 C 0 1 N N N N N N 4.393 12.662 2.024 -0.377 -1.318 0.676 CB2 B2C 2 B2C CG1 CG1 C 0 1 N N N N N N 8.645 7.950 4.599 4.435 3.699 0.424 CG1 B2C 3 B2C OG1 OG1 O 0 1 N N N N N N 7.840 10.164 4.404 2.422 2.795 1.409 OG1 B2C 4 B2C CG2 CG2 C 0 1 Y N N N N N 4.743 13.787 2.814 -1.474 -0.433 0.280 CG2 B2C 5 B2C CD1 CD1 C 0 1 Y N N N N N 5.474 13.605 4.078 -2.799 -0.891 0.322 CD1 B2C 6 B2C CD2 CD2 C 0 1 Y N N N N N 4.398 15.166 2.436 -1.205 0.879 -0.137 CD2 B2C 7 B2C CE1 CE1 C 0 1 Y N N N N N 5.813 14.709 4.847 -3.826 -0.054 -0.051 CE1 B2C 8 B2C CE2 CE2 C 0 1 Y N N N N N 4.753 16.286 3.226 -2.240 1.706 -0.508 CE2 B2C 9 B2C CZ CZ C 0 1 Y N N N N N 5.489 16.109 4.502 -3.552 1.244 -0.470 CZ B2C 10 B2C OH OH O 0 1 N N N N N N 5.816 17.084 5.251 -4.568 2.065 -0.838 OH B2C 11 B2C BR BR BR 0 0 N N N N N N 6.729 14.404 6.458 -5.613 -0.670 0.004 BR B2C 12 B2C C1 C1 C 0 1 N N N Y N N 6.151 9.584 2.129 2.662 0.326 0.076 C1 B2C 13 B2C C2 C2 C 0 1 N N N Y N N 4.564 10.526 0.768 2.145 -1.705 0.760 C2 B2C 14 B2C C3 C3 C 0 1 N N N Y N Y 4.291 7.221 0.356 5.060 -1.785 -0.765 C3 B2C 15 B2C CA1 CA1 C 0 1 N N R Y N N 7.115 8.573 2.636 3.496 1.512 -0.334 CA1 B2C 16 B2C CA2 CA2 C 0 1 N N N Y N N 4.971 11.404 1.887 0.929 -0.910 0.516 CA2 B2C 17 B2C CA3 CA3 C 0 1 N N N Y N N 5.352 8.188 0.127 4.597 -1.218 0.553 CA3 B2C 18 B2C N1 N1 N 0 1 N N N Y Y N 8.280 8.746 1.808 2.811 2.245 -1.407 N1 B2C 19 B2C N2 N2 N 0 1 N N N Y N N 5.921 10.764 2.675 1.366 0.316 0.098 N2 B2C 20 B2C N3 N3 N 0 1 N N N Y N N 5.358 9.360 0.970 3.174 -0.879 0.465 N3 B2C 21 B2C O2 O2 O 0 1 N N N Y N N 3.769 10.669 -0.167 2.210 -2.859 1.145 O2 B2C 22 B2C O3 O3 O 0 1 N N N Y N Y 3.859 6.556 -0.608 4.282 -1.894 -1.682 O3 B2C 23 B2C H1 H1 H 0 1 N N N N N N 6.589 8.543 4.743 4.281 1.921 1.630 H1 B2C 24 B2C H12 H2 H 0 1 N N N N N N 3.513 12.810 1.415 -0.591 -2.291 1.093 H2 B2C 25 B2C H3 H3 H 0 1 N N N N N N 8.856 8.151 5.660 4.576 4.358 1.282 H3 B2C 26 B2C H4 H4 H 0 1 N N N N N N 8.393 6.887 4.471 5.406 3.426 0.012 H4 B2C 27 B2C H5 H5 H 0 1 N N N N N N 9.533 8.192 3.996 3.849 4.215 -0.337 H5 B2C 28 B2C H6 H6 H 0 1 N N N N N N 8.047 10.263 5.326 1.846 3.258 0.786 H6 B2C 29 B2C H8 H8 H 0 1 N N N N N N 5.746 12.613 4.407 -3.013 -1.899 0.646 H8 B2C 30 B2C H9 H9 H 0 1 N N N N N N 3.852 15.331 1.519 -0.188 1.239 -0.167 H9 B2C 31 B2C H10 H10 H 0 1 N N N N N N 4.485 17.279 2.896 -2.034 2.716 -0.830 H10 B2C 32 B2C HA1 H12 H 0 1 N N N Y N N 6.699 7.561 2.519 4.466 1.167 -0.692 H12 B2C 33 B2C HA31 H13 H 0 1 N N N Y N N 6.311 7.670 0.271 4.747 -1.958 1.339 H13 B2C 34 B2C HA32 H14 H 0 1 N N N Y N N 5.272 8.529 -0.916 5.170 -0.321 0.784 H14 B2C 35 B2C H H15 H 0 1 N N N Y Y N 8.987 8.095 2.086 1.908 2.575 -1.100 H15 B2C 36 B2C H2 H16 H 0 1 N Y N Y Y N 8.036 8.585 0.852 3.379 3.008 -1.744 H16 B2C 37 B2C OXT O1 O 0 1 N Y N Y N Y 3.994 7.145 1.671 6.337 -2.167 -0.919 O1 B2C 38 B2C HXT H11 H 0 1 N Y N Y N Y 3.352 6.460 1.812 6.588 -2.525 -1.782 H11 B2C 39 B2C H7 H7 H 0 1 N N N N N N 6.278 16.757 6.014 -4.788 2.021 -1.778 H7 B2C 40 # 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 B2C O3 C3 DOUB N N 1 B2C O2 C2 DOUB N N 2 B2C CA3 C3 SING N N 3 B2C CA3 N3 SING N N 4 B2C C2 N3 SING N N 5 B2C C2 CA2 SING N N 6 B2C N3 C1 SING N N 7 B2C N1 CA1 SING N N 8 B2C CA2 CB2 DOUB N Z 9 B2C CA2 N2 SING N N 10 B2C CB2 CG2 SING N N 11 B2C C1 CA1 SING N N 12 B2C C1 N2 DOUB N N 13 B2C CD2 CG2 SING Y N 14 B2C CD2 CE2 DOUB Y N 15 B2C CA1 CB1 SING N N 16 B2C CG2 CD1 DOUB Y N 17 B2C CE2 CZ SING Y N 18 B2C CD1 CE1 SING Y N 19 B2C CB1 OG1 SING N N 20 B2C CB1 CG1 SING N N 21 B2C CZ CE1 DOUB Y N 22 B2C CZ OH SING N N 23 B2C CE1 BR SING N N 24 B2C CB1 H1 SING N N 25 B2C CB2 H12 SING N N 26 B2C CG1 H3 SING N N 27 B2C CG1 H4 SING N N 28 B2C CG1 H5 SING N N 29 B2C OG1 H6 SING N N 30 B2C CD1 H8 SING N N 31 B2C CD2 H9 SING N N 32 B2C CE2 H10 SING N N 33 B2C CA1 HA1 SING N N 34 B2C CA3 HA31 SING N N 35 B2C CA3 HA32 SING N N 36 B2C N1 H SING N N 37 B2C N1 H2 SING N N 38 B2C C3 OXT SING N N 39 B2C OXT HXT SING N N 40 B2C OH H7 SING N N 41 # 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 B2C SMILES ACDLabs 12.01 "C(O)(C)C(C2=NC(=[C@H]c1cc(Br)c(cc1)O)C(N2CC(O)=O)=O)N" B2C InChI InChI 1.03 "InChI=1S/C15H16BrN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1" B2C InChIKey InChI 1.03 AVGRXPRYNFNBBQ-QHUHAOFSSA-N B2C SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(Br)c2)/C(=O)N1CC(O)=O" B2C SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O)=O" B2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)Br)O)/C(=O)N1CC(=O)O)N)O" B2C SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(C1=NC(=Cc2ccc(c(c2)Br)O)C(=O)N1CC(=O)O)N)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 B2C "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" B2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[(3-bromanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic 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 B2C "Create component" 2019-04-02 RCSB B2C "Initial release" 2020-04-08 RCSB B2C "Modify backbone" 2023-11-03 PDBE #