data_BF6 # _chem_comp.id BF6 _chem_comp.name "[(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]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 "C20 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id "GLY, TYR, GLY" _chem_comp.pdbx_synonyms "PEPTIDE DERIVED CHROMOPHORE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-20 _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 363.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BF6 _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 5YR3 _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 BF6 CB2 CB2 C 0 1 N N N N N N -0.629 4.790 22.312 -1.151 -2.136 0.159 C15 BF6 1 BF6 CA3 CA3 C 0 1 N N N Y N N 1.698 9.283 22.294 -5.343 0.381 -0.723 C22 BF6 2 BF6 C3 C3 C 0 1 N N N Y N Y 2.397 9.321 20.953 -5.927 0.824 0.594 C23 BF6 3 BF6 CA1 CA1 C 0 1 N N N Y N N 2.333 7.808 24.969 -2.937 2.279 -0.953 C24 BF6 4 BF6 C01 C01 C 0 1 Y N N N N N -3.655 -1.246 22.977 4.228 1.195 0.844 C01 BF6 5 BF6 C02 C02 C 0 1 Y N N N N N -4.776 -1.909 22.501 4.710 2.475 1.019 C02 BF6 6 BF6 C03 C03 C 0 1 Y N N N N N -5.859 -2.134 23.348 5.924 2.843 0.465 C03 BF6 7 BF6 C04 C04 C 0 1 Y N N N N N -5.805 -1.682 24.662 6.662 1.930 -0.269 C04 BF6 8 BF6 C05 C05 C 0 1 Y N N N N N -4.688 -0.999 25.133 6.192 0.646 -0.451 C05 BF6 9 BF6 C06 C06 C 0 1 Y N N N N N -3.606 -0.773 24.288 4.968 0.269 0.105 C06 BF6 10 BF6 C07 C07 C 0 1 N N N N N N -2.404 -0.054 24.829 4.460 -1.106 -0.081 C07 BF6 11 BF6 CZ CZ C 0 1 Y N N N N N -1.898 1.214 24.211 3.009 -1.373 -0.019 C09 BF6 12 BF6 CE2 CE2 C 0 1 Y N N N N N -2.397 1.606 22.990 2.099 -0.325 -0.194 C10 BF6 13 BF6 CD2 CD2 C 0 1 Y N N N N N -1.932 2.768 22.421 0.756 -0.570 -0.137 C11 BF6 14 BF6 CG2 CG2 C 0 1 Y N N N N N -0.974 3.550 23.042 0.291 -1.871 0.097 C12 BF6 15 BF6 CD1 CD1 C 0 1 Y N N N N N -0.481 3.191 24.287 1.205 -2.920 0.271 C13 BF6 16 BF6 CE1 CE1 C 0 1 Y N N N N N -0.952 2.008 24.863 2.546 -2.673 0.208 C14 BF6 17 BF6 CA2 CA2 C 0 1 N N N Y N N 0.178 5.945 22.752 -2.041 -1.141 -0.131 C16 BF6 18 BF6 C1 C1 C 0 1 N N N Y N N 1.481 7.273 23.848 -2.861 0.810 -0.625 C18 BF6 19 BF6 C2 C2 C 0 1 N N N Y N N 0.437 7.154 21.990 -3.511 -1.256 -0.218 C20 BF6 20 BF6 N2 N2 N 0 1 N N N Y N N 0.856 6.053 23.903 -1.757 0.169 -0.396 N17 BF6 21 BF6 N3 N3 N 0 1 N N N Y N N 1.226 7.955 22.684 -3.946 -0.015 -0.528 N19 BF6 22 BF6 N1 N1 N 0 1 N N N Y Y N 1.632 8.996 25.503 -1.583 2.848 -0.969 N25 BF6 23 BF6 O08 O08 O 0 1 N N N N N N -1.843 -0.508 25.808 5.238 -2.018 -0.286 O08 BF6 24 BF6 O2 O2 O 0 1 N N N Y N N -0.095 7.388 20.772 -4.186 -2.255 -0.048 O21 BF6 25 BF6 O3 O3 O 0 1 N N N Y N Y 2.533 10.391 20.359 -5.247 0.811 1.592 O26 BF6 26 BF6 OXT OXT O 0 1 N Y N Y N Y 3.585 8.764 21.235 -7.204 1.234 0.657 O1 BF6 27 BF6 H1 H1 H 0 1 N N N N N N -1.026 4.860 21.310 -1.508 -3.118 0.430 H1 BF6 28 BF6 HA31 H3 H 0 1 N N N Y N N 2.402 9.638 23.061 -5.911 -0.467 -1.105 H3 BF6 29 BF6 HA32 H4 H 0 1 N N N Y N N 0.831 9.959 22.251 -5.392 1.203 -1.437 H4 BF6 30 BF6 HA1 H5 H 0 1 N N N Y N N 2.445 7.048 25.756 -3.398 2.409 -1.932 H5 BF6 31 BF6 H6 H6 H 0 1 N N N Y N N 3.325 8.092 24.589 -3.536 2.789 -0.199 H6 BF6 32 BF6 H7 H7 H 0 1 N N N N N N -2.809 -1.094 22.324 3.283 0.909 1.281 H7 BF6 33 BF6 H8 H8 H 0 1 N N N N N N -4.809 -2.250 21.477 4.140 3.193 1.590 H8 BF6 34 BF6 H9 H9 H 0 1 N N N N N N -6.733 -2.655 22.987 6.297 3.847 0.604 H9 BF6 35 BF6 H10 H10 H 0 1 N N N N N N -6.639 -1.863 25.324 7.608 2.224 -0.699 H10 BF6 36 BF6 H11 H11 H 0 1 N N N N N N -4.661 -0.645 26.153 6.769 -0.065 -1.023 H11 BF6 37 BF6 H12 H12 H 0 1 N N N N N N -3.143 1.010 22.486 2.457 0.677 -0.373 H12 BF6 38 BF6 H13 H13 H 0 1 N N N N N N -2.325 3.079 21.464 0.053 0.239 -0.271 H13 BF6 39 BF6 H14 H14 H 0 1 N N N N N N 0.245 3.807 24.796 0.848 -3.923 0.451 H14 BF6 40 BF6 H15 H15 H 0 1 N N N N N N -0.578 1.703 25.829 3.251 -3.481 0.338 H15 BF6 41 BF6 H H17 H 0 1 N N N Y Y N 2.164 9.388 26.254 -0.989 2.349 -1.615 H17 BF6 42 BF6 H2 H18 H 0 1 N Y N Y Y N 1.529 9.676 24.777 -1.607 3.832 -1.187 H18 BF6 43 BF6 HXT HXT H 0 1 N Y N Y N Y 4.282 9.323 20.911 -7.534 1.509 1.523 H21 BF6 44 # 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 BF6 O3 C3 DOUB N N 1 BF6 O2 C2 DOUB N N 2 BF6 C3 CA3 SING N N 3 BF6 C2 N3 SING N N 4 BF6 C2 CA2 SING N N 5 BF6 CA3 N3 SING N N 6 BF6 CB2 CA2 DOUB N Z 7 BF6 CB2 CG2 SING N N 8 BF6 CD2 CE2 DOUB Y N 9 BF6 CD2 CG2 SING Y N 10 BF6 C02 C01 DOUB Y N 11 BF6 C02 C03 SING Y N 12 BF6 N3 C1 SING N N 13 BF6 CA2 N2 SING N N 14 BF6 C01 C06 SING Y N 15 BF6 CE2 CZ SING Y N 16 BF6 CG2 CD1 DOUB Y N 17 BF6 C03 C04 DOUB Y N 18 BF6 C1 N2 DOUB N N 19 BF6 C1 CA1 SING N N 20 BF6 CZ C07 SING N N 21 BF6 CZ CE1 DOUB Y N 22 BF6 CD1 CE1 SING Y N 23 BF6 C06 C07 SING N N 24 BF6 C06 C05 DOUB Y N 25 BF6 C04 C05 SING Y N 26 BF6 C07 O08 DOUB N N 27 BF6 CA1 N1 SING N N 28 BF6 C3 OXT SING N N 29 BF6 CB2 H1 SING N N 30 BF6 CA3 HA31 SING N N 31 BF6 CA3 HA32 SING N N 32 BF6 CA1 HA1 SING N N 33 BF6 CA1 H6 SING N N 34 BF6 C01 H7 SING N N 35 BF6 C02 H8 SING N N 36 BF6 C03 H9 SING N N 37 BF6 C04 H10 SING N N 38 BF6 C05 H11 SING N N 39 BF6 CE2 H12 SING N N 40 BF6 CD2 H13 SING N N 41 BF6 CD1 H14 SING N N 42 BF6 CE1 H15 SING N N 43 BF6 N1 H SING N N 44 BF6 N1 H2 SING N N 45 BF6 OXT HXT SING N N 46 # 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 BF6 SMILES ACDLabs 12.01 "C(=C1\N=C(CN)N(CC(O)=O)C1=O)\c3ccc(C(c2ccccc2)=O)cc3" BF6 InChI InChI 1.03 "InChI=1S/C20H17N3O4/c21-11-17-22-16(20(27)23(17)12-18(24)25)10-13-6-8-15(9-7-13)19(26)14-4-2-1-3-5-14/h1-10H,11-12,21H2,(H,24,25)/b16-10-" BF6 InChIKey InChI 1.03 HXSAGPWZHSXBJP-YBEGLDIGSA-N BF6 SMILES_CANONICAL CACTVS 3.385 "NCC1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O" BF6 SMILES CACTVS 3.385 "NCC1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(O)=O" BF6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)c2ccc(cc2)/C=C\3/C(=O)N(C(=N3)CN)CC(=O)O" BF6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)c2ccc(cc2)C=C3C(=O)N(C(=N3)CN)CC(=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 BF6 "SYSTEMATIC NAME" ACDLabs 12.01 "[(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid" BF6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(4~{Z})-2-(aminomethyl)-5-oxidanylidene-4-[[4-(phenylcarbonyl)phenyl]methylidene]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 BF6 "Create component" 2018-12-20 PDBJ BF6 "Initial release" 2019-01-30 RCSB BF6 "Modify synonyms" 2021-03-01 PDBE BF6 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BF6 _pdbx_chem_comp_synonyms.name "PEPTIDE DERIVED CHROMOPHORE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #