data_BJF # _chem_comp.id BJF _chem_comp.name "{2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CHROMOPHORE (LEU-LEU-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-06 _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 283.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJF _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 6JC5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BJF O2 O2 O 0 1 N N N Y N N 58.442 12.097 175.667 2.352 1.759 0.759 O2 BJF 1 BJF C1 C1 C 0 1 Y N N Y N N 60.180 11.679 178.643 -0.318 -0.202 -0.425 C1 BJF 2 BJF C2 C2 C 0 1 Y N N Y N N 58.973 11.726 176.654 1.500 0.860 0.199 C2 BJF 3 BJF N1 N N 0 1 N N N Y Y N 60.411 13.125 180.515 -1.993 -0.941 -2.023 N BJF 4 BJF C3 C C 0 1 N N N Y N Y 61.324 14.333 177.011 -1.023 2.997 0.018 C BJF 5 BJF O3 O O 0 1 N N N Y N Y 61.591 15.460 176.748 -0.614 2.973 -1.119 O BJF 6 BJF CB1 CB1 C 0 1 N N N N N N 61.207 10.907 180.761 -2.096 -1.782 0.275 CB1 BJF 7 BJF CB2 CB2 C 0 1 N N N N N N 58.446 9.262 176.674 3.241 -0.654 -0.881 CB2 BJF 8 BJF CG1 CG1 C 0 1 N N N N N N 62.669 10.618 180.964 -3.591 -2.091 0.176 CG1 BJF 9 BJF CG2 CG2 C 0 1 N N N N N N 57.186 8.698 177.269 3.766 -1.598 0.203 CG2 BJF 10 BJF CD1 CD1 C 0 1 N N N N N N 56.246 8.314 176.165 5.139 -2.133 -0.208 CD1 BJF 11 BJF CD2 CD2 C 0 1 N N N N N N 57.504 7.472 178.080 3.891 -0.837 1.525 CD2 BJF 12 BJF CA1 CA1 C 0 1 N N S Y N N 61.018 12.074 179.829 -1.763 -0.584 -0.617 CA1 BJF 13 BJF CA2 CA2 C 0 1 Y N N Y N N 59.000 10.320 177.201 1.839 -0.223 -0.535 CA2 BJF 14 BJF CA3 CA3 C 0 1 N N N Y N N 59.923 14.004 177.413 -0.691 1.872 0.963 CA3 BJF 15 BJF CC1 CC1 C 0 1 N N N N N N 63.406 11.845 181.401 -3.902 -3.363 0.967 CC1 BJF 16 BJF CC2 CC2 C 0 1 N N N N N N 62.850 9.592 182.036 -4.393 -0.923 0.751 CC2 BJF 17 BJF N2 N2 N 0 1 Y N N Y N N 59.739 10.373 178.392 0.709 -0.849 -0.902 N2 BJF 18 BJF N3 N3 N 0 1 Y N N Y N N 59.723 12.564 177.571 0.132 0.878 0.269 N3 BJF 19 BJF OXT O1 O 0 1 N Y N Y N Y 62.169 13.344 176.874 -1.773 4.028 0.439 O1 BJF 20 BJF H2 H2 H 0 1 N Y N Y Y N 60.974 13.380 181.301 -1.413 -1.720 -2.297 H2 BJF 21 BJF H H3 H 0 1 N N N Y Y N 60.316 13.911 179.904 -2.968 -1.139 -2.191 H3 BJF 22 BJF H5 H5 H 0 1 N N N N N N 60.748 11.143 181.732 -1.842 -1.547 1.309 H5 BJF 23 BJF H6 H6 H 0 1 N N N N N N 60.720 10.019 180.331 -1.523 -2.649 -0.052 H6 BJF 24 BJF H7 H7 H 0 1 N N N N N N 58.219 9.511 175.627 3.886 0.223 -0.943 H7 BJF 25 BJF H8 H8 H 0 1 N N N N N N 59.199 8.460 176.706 3.236 -1.170 -1.841 H8 BJF 26 BJF H9 H9 H 0 1 N N N N N N 63.101 10.246 180.023 -3.863 -2.239 -0.870 H9 BJF 27 BJF H10 H10 H 0 1 N N N N N N 56.712 9.453 177.913 3.074 -2.430 0.327 H10 BJF 28 BJF H11 H11 H 0 1 N N N N N N 55.322 7.901 176.596 5.832 -1.301 -0.332 H11 BJF 29 BJF H12 H12 H 0 1 N N N N N N 56.004 9.203 175.564 5.513 -2.805 0.564 H12 BJF 30 BJF H13 H13 H 0 1 N N N N N N 56.722 7.557 175.525 5.051 -2.675 -1.150 H13 BJF 31 BJF H14 H14 H 0 1 N N N N N N 58.193 7.739 178.894 2.913 -0.456 1.818 H14 BJF 32 BJF H15 H15 H 0 1 N N N N N N 56.576 7.063 178.505 4.265 -1.509 2.297 H15 BJF 33 BJF H16 H16 H 0 1 N N N N N N 57.975 6.717 177.434 4.583 -0.004 1.401 H16 BJF 34 BJF HA1 H17 H 0 1 N N N Y N N 62.007 12.388 179.464 -2.400 0.258 -0.347 H17 BJF 35 BJF HA31 H18 H 0 1 N N N Y N N 59.702 14.500 178.369 -0.141 2.265 1.818 H18 BJF 36 BJF HA32 H19 H 0 1 N N N Y N N 59.235 14.375 176.639 -1.612 1.403 1.308 H19 BJF 37 BJF H20 H20 H 0 1 N N N N N N 64.470 11.604 181.541 -3.631 -3.216 2.013 H20 BJF 38 BJF H21 H21 H 0 1 N N N N N N 63.305 12.626 180.633 -4.968 -3.583 0.897 H21 BJF 39 BJF H22 H22 H 0 1 N N N N N N 62.984 12.207 182.350 -3.331 -4.195 0.557 H22 BJF 40 BJF H23 H23 H 0 1 N N N N N N 63.923 9.390 182.174 -4.172 -0.017 0.187 H23 BJF 41 BJF H24 H24 H 0 1 N N N N N N 62.423 9.967 182.978 -5.458 -1.143 0.680 H24 BJF 42 BJF H25 H25 H 0 1 N N N N N N 62.337 8.663 181.745 -4.122 -0.775 1.797 H25 BJF 43 BJF HXT H26 H 0 1 N Y N Y N Y 62.995 13.676 176.542 -1.960 4.726 -0.204 H26 BJF 44 BJF H27 H27 H 0 1 N N N Y N N 58.584 13.030 175.562 2.567 2.507 0.186 H27 BJF 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 BJF O2 C2 SING N N 1 BJF CD1 CG2 SING N N 2 BJF C2 CA2 DOUB Y N 3 BJF C2 N3 SING Y N 4 BJF CB2 CA2 SING N N 5 BJF CB2 CG2 SING N N 6 BJF O3 C3 DOUB N N 7 BJF C3 CA3 SING N N 8 BJF CA2 N2 SING Y N 9 BJF CG2 CD2 SING N N 10 BJF CA3 N3 SING N N 11 BJF N3 C1 SING Y N 12 BJF N2 C1 DOUB Y N 13 BJF C1 CA1 SING N N 14 BJF CA1 N1 SING N N 15 BJF CA1 CB1 SING N N 16 BJF CB1 CG1 SING N N 17 BJF CG1 CC1 SING N N 18 BJF CG1 CC2 SING N N 19 BJF C3 OXT SING N N 20 BJF N1 H2 SING N N 21 BJF N1 H SING N N 22 BJF CB1 H5 SING N N 23 BJF CB1 H6 SING N N 24 BJF CB2 H7 SING N N 25 BJF CB2 H8 SING N N 26 BJF CG1 H9 SING N N 27 BJF CG2 H10 SING N N 28 BJF CD1 H11 SING N N 29 BJF CD1 H12 SING N N 30 BJF CD1 H13 SING N N 31 BJF CD2 H14 SING N N 32 BJF CD2 H15 SING N N 33 BJF CD2 H16 SING N N 34 BJF CA1 HA1 SING N N 35 BJF CA3 HA31 SING N N 36 BJF CA3 HA32 SING N N 37 BJF CC1 H20 SING N N 38 BJF CC1 H21 SING N N 39 BJF CC1 H22 SING N N 40 BJF CC2 H23 SING N N 41 BJF CC2 H24 SING N N 42 BJF CC2 H25 SING N N 43 BJF OXT HXT SING N N 44 BJF O2 H27 SING N N 45 # 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 BJF SMILES ACDLabs 12.01 "Oc1c(CC(C)C)nc(C(N)CC(C)C)n1CC(O)=O" BJF InChI InChI 1.03 "InChI=1S/C14H25N3O3/c1-8(2)5-10(15)13-16-11(6-9(3)4)14(20)17(13)7-12(18)19/h8-10,20H,5-7,15H2,1-4H3,(H,18,19)/t10-/m0/s1" BJF InChIKey InChI 1.03 ZLWZOWAVQYOHMA-JTQLQIEISA-N BJF SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N)c1nc(CC(C)C)c(O)n1CC(O)=O" BJF SMILES CACTVS 3.385 "CC(C)C[CH](N)c1nc(CC(C)C)c(O)n1CC(O)=O" BJF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1c(n(c(n1)[C@H](CC(C)C)N)CC(=O)O)O" BJF SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1c(n(c(n1)C(CC(C)C)N)CC(=O)O)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 BJF "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid" BJF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-(2-methylpropyl)-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 BJF "Create component" 2019-02-06 RCSB BJF "Modify linking type" 2019-02-14 PDBJ BJF "Initial release" 2019-03-20 RCSB BJF "Modify synonyms" 2021-03-01 PDBE BJF "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BJF _pdbx_chem_comp_synonyms.name "CHROMOPHORE (LEU-LEU-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #