data_B2H # _chem_comp.id B2H _chem_comp.name "Chromophore (Thr, Trp, Gly)" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H20 N4 O4" _chem_comp.mon_nstd_parent_comp_id "THR, TRP, GLY" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-06 _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 344.365 _chem_comp.one_letter_code TWG _chem_comp.three_letter_code B2H _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 5OX8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B2H N1 N1 N 0 1 N N N Y Y N -1.914 -3.885 0.931 -2.467 2.368 1.626 N1 B2H 1 B2H CA1 CA1 C 0 1 N N R Y N N -1.027 -4.975 1.325 -2.868 1.123 0.956 CA1 B2H 2 B2H CB1 CB1 C 0 1 N N R N N N -0.134 -5.512 0.190 -3.950 1.428 -0.081 CB1 B2H 3 B2H CG1 CG1 C 0 1 N N N N N N -0.951 -6.012 -0.966 -5.112 2.160 0.593 CG1 B2H 4 B2H OG1 OG1 O 0 1 N N N N N N 0.686 -4.460 -0.288 -3.403 2.252 -1.112 OG1 B2H 5 B2H C1 C1 C 0 1 Y N N Y N N -0.243 -4.448 2.453 -1.672 0.513 0.271 C1 B2H 6 B2H N2 N2 N 0 1 Y N N Y N N 1.040 -3.938 2.289 -0.799 1.159 -0.450 N2 B2H 7 B2H N3 N3 N 0 1 Y N N Y N N -0.613 -4.385 3.704 -1.322 -0.801 0.307 N3 B2H 8 B2H C2 C2 C 0 1 Y N N Y N N 0.330 -3.847 4.510 -0.182 -0.934 -0.440 C2 B2H 9 B2H O2 O2 O 0 1 N N N Y N N 0.282 -3.661 5.686 0.507 -2.082 -0.668 O2 B2H 10 B2H CA2 CA2 C 0 1 Y N N Y N N 1.413 -3.562 3.545 0.127 0.298 -0.902 CA2 B2H 11 B2H CA3 CA3 C 0 1 N N N Y N N -1.941 -4.848 4.240 -2.031 -1.871 1.013 CA3 B2H 12 B2H C3 C3 C 0 1 N N N Y N Y -2.155 -6.187 4.651 -3.061 -2.480 0.097 C3 B2H 13 B2H O3 O3 O 0 1 N N N Y N Y -3.076 -6.453 5.466 -3.190 -2.063 -1.029 O3 B2H 14 B2H CB2 CB2 C 0 1 N N N N N N 2.729 -2.955 3.848 1.308 0.646 -1.772 CB2 B2H 15 B2H CG2 CG2 C 0 1 Y N N N N N 3.660 -2.587 2.659 2.487 0.996 -0.901 CG2 B2H 16 B2H CD1 CD1 C 0 1 Y N N N N N 3.588 -2.809 1.361 2.856 2.227 -0.514 CD1 B2H 17 B2H CD2 CD2 C 0 1 Y N N N N N 4.905 -1.846 2.868 3.445 0.057 -0.312 CD2 B2H 18 B2H CE2 CE2 C 0 1 Y N N N N N 5.421 -1.726 1.599 4.360 0.840 0.414 CE2 B2H 19 B2H NE1 NE1 N 0 1 Y N N N N N 4.663 -2.289 0.672 3.971 2.154 0.275 NE1 B2H 20 B2H CE3 CE3 C 0 1 Y N N N N N 5.456 -1.370 4.022 3.588 -1.331 -0.344 CE3 B2H 21 B2H CZ2 CZ2 C 0 1 Y N N N N N 6.691 -1.023 1.431 5.402 0.217 1.094 CZ2 B2H 22 B2H CZ3 CZ3 C 0 1 Y N N N N N 6.716 -0.667 3.891 4.619 -1.923 0.331 CZ3 B2H 23 B2H CH2 CH2 C 0 1 Y N N N N N 7.235 -0.548 2.608 5.524 -1.155 1.048 CH2 B2H 24 B2H H H1 H 0 1 N N N Y Y N -2.457 -3.595 1.719 -2.100 3.034 0.962 H1 B2H 25 B2H H2 H2 H 0 1 N Y N Y Y N -1.369 -3.115 0.600 -3.236 2.763 2.146 H2 B2H 26 B2H HA1 H4 H 0 1 N N N Y N N -1.641 -5.812 1.689 -3.260 0.424 1.695 H4 B2H 27 B2H H5 H5 H 0 1 N N N N N N 0.483 -6.334 0.583 -4.311 0.495 -0.515 H5 B2H 28 B2H H6 H6 H 0 1 N N N N N N -1.601 -6.832 -0.628 -4.751 3.093 1.027 H6 B2H 29 B2H H7 H7 H 0 1 N N N N N N -1.570 -5.192 -1.359 -5.883 2.377 -0.146 H7 B2H 30 B2H H8 H8 H 0 1 N N N N N N -0.281 -6.378 -1.758 -5.530 1.532 1.380 H8 B2H 31 B2H H9 H9 H 0 1 N N N N N N 1.216 -4.123 0.424 -3.061 3.101 -0.798 H9 B2H 32 B2H HA31 H10 H 0 1 N N N Y N N -2.157 -4.218 5.115 -1.319 -2.638 1.319 H10 B2H 33 B2H HA32 H11 H 0 1 N N N Y N N -2.680 -4.645 3.451 -2.524 -1.461 1.894 H11 B2H 34 B2H H13 H13 H 0 1 N N N N N N 3.277 -3.666 4.484 1.561 -0.209 -2.400 H13 B2H 35 B2H H14 H14 H 0 1 N N N N N N 2.775 -3.341 0.889 2.348 3.141 -0.785 H14 B2H 36 B2H H15 H15 H 0 1 N N N N N N 4.833 -2.329 -0.313 4.423 2.914 0.674 H15 B2H 37 B2H H16 H16 H 0 1 N N N N N N 4.979 -1.510 4.981 2.887 -1.936 -0.901 H16 B2H 38 B2H H17 H17 H 0 1 N N N N N N 7.163 -0.887 0.469 6.112 0.806 1.655 H17 B2H 39 B2H H18 H18 H 0 1 N N N N N N 7.227 -0.256 4.749 4.729 -2.997 0.305 H18 B2H 40 B2H H19 H19 H 0 1 N N N N N N 8.174 -0.022 2.521 6.334 -1.637 1.576 H19 B2H 41 B2H OXT OXT O 0 1 N Y N Y N Y -1.318 -7.134 4.225 -3.835 -3.487 0.533 OXT B2H 42 B2H H3 H3 H 0 1 N N N Y N N -0.558 -3.955 6.019 0.217 -2.565 -1.454 H3 B2H 43 B2H H12 H12 H 0 1 N N N N N N 2.539 -2.030 4.412 1.056 1.498 -2.403 H12 B2H 44 B2H HXT H20 H 0 1 N Y N Y N Y -1.546 -7.963 4.629 -4.482 -3.845 -0.091 H20 B2H 45 # 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 B2H CG1 CB1 SING N N 1 B2H OG1 CB1 SING N N 2 B2H CB1 CA1 SING N N 3 B2H NE1 CD1 SING Y N 4 B2H NE1 CE2 SING Y N 5 B2H N1 CA1 SING N N 6 B2H CA1 C1 SING N N 7 B2H CD1 CG2 DOUB Y N 8 B2H CZ2 CE2 DOUB Y N 9 B2H CZ2 CH2 SING Y N 10 B2H CE2 CD2 SING Y N 11 B2H N2 C1 DOUB Y N 12 B2H N2 CA2 SING Y N 13 B2H C1 N3 SING Y N 14 B2H CH2 CZ3 DOUB Y N 15 B2H CG2 CD2 SING Y N 16 B2H CG2 CB2 SING N N 17 B2H CD2 CE3 DOUB Y N 18 B2H CA2 CB2 SING N N 19 B2H CA2 C2 DOUB Y N 20 B2H N3 CA3 SING N N 21 B2H N3 C2 SING Y N 22 B2H CZ3 CE3 SING Y N 23 B2H CA3 C3 SING N N 24 B2H C2 O2 SING N N 25 B2H C3 O3 DOUB N N 26 B2H N1 H SING N N 27 B2H N1 H2 SING N N 28 B2H CA1 HA1 SING N N 29 B2H CB1 H5 SING N N 30 B2H CG1 H6 SING N N 31 B2H CG1 H7 SING N N 32 B2H CG1 H8 SING N N 33 B2H OG1 H9 SING N N 34 B2H CA3 HA31 SING N N 35 B2H CA3 HA32 SING N N 36 B2H CB2 H13 SING N N 37 B2H CD1 H14 SING N N 38 B2H NE1 H15 SING N N 39 B2H CE3 H16 SING N N 40 B2H CZ2 H17 SING N N 41 B2H CZ3 H18 SING N N 42 B2H CH2 H19 SING N N 43 B2H C3 OXT SING N N 44 B2H O2 H3 SING N N 45 B2H CB2 H12 SING N N 46 B2H OXT HXT SING N N 47 # 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 B2H InChI InChI 1.03 "InChI=1S/C17H20N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-5,7,9,15,19,22,25H,6,8,18H2,1H3,(H,23,24)/t9-,15+/m1/s1" B2H InChIKey InChI 1.03 ODPWJQMFRLIQAJ-PSLIRLAXSA-N B2H SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)c1nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O" B2H SMILES CACTVS 3.385 "C[CH](O)[CH](N)c1nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O" B2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@@H](c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2cccc3)N)O" B2H SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2cccc3)N)O" # _pdbx_chem_comp_identifier.comp_id B2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanyl-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 B2H "Create component" 2017-09-06 EBI B2H "Other modification" 2017-09-28 EBI B2H "Initial release" 2017-11-29 RCSB B2H "Modify backbone" 2023-11-03 PDBE #