data_CQ2 # _chem_comp.id CQ2 _chem_comp.name "{(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-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 H18 N4 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 2013-02-21 _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 318.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ2 _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 4J89 _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 CQ2 CG1 CG1 C 0 1 N N N N N N -23.946 12.298 0.500 -2.221 4.030 -0.496 CG1 CQ2 1 CQ2 CB1 CB1 C 0 1 N N R N N N -22.750 11.472 0.938 -1.723 2.637 -0.887 CB1 CQ2 2 CQ2 OG1 OG1 O 0 1 N N N N N N -23.214 10.431 1.806 -0.366 2.722 -1.327 OG1 CQ2 3 CQ2 CA1 CA1 C 0 1 N N R Y N N -22.080 10.879 -0.302 -1.808 1.706 0.324 CA1 CQ2 4 CQ2 N1 N1 N 0 1 N N N Y Y N -23.068 10.121 -1.101 -1.071 2.297 1.449 N1 CQ2 5 CQ2 C1 C1 C 0 1 N N N Y N N -20.950 9.939 0.059 -1.205 0.370 -0.026 C1 CQ2 6 CQ2 N2 N2 N 0 1 N N N Y N N -20.876 9.209 1.161 0.060 0.097 0.051 N2 CQ2 7 CQ2 N3 N3 N 0 1 N N N Y N N -19.910 9.633 -0.710 -1.921 -0.710 -0.458 N3 CQ2 8 CQ2 CA3 CA3 C 0 1 N N N Y N N -19.187 9.742 -1.976 -3.372 -0.753 -0.656 CA3 CQ2 9 CQ2 C3 C3 C 0 1 N N N Y N Y -20.037 10.771 -2.638 -4.040 -1.197 0.620 C3 CQ2 10 CQ2 O3 O3 O 0 1 N N N Y N Y -18.688 11.309 -3.372 -3.372 -1.452 1.594 O3 CQ2 11 CQ2 C2 C2 C 0 1 N N N Y N N -19.289 8.544 -0.156 -1.063 -1.731 -0.676 C2 CQ2 12 CQ2 O2 O2 O 0 1 N N N Y N N -17.977 8.214 -0.702 -1.332 -2.853 -1.067 O2 CQ2 13 CQ2 CA2 CA2 C 0 1 N N N Y N N -19.689 8.549 1.093 0.267 -1.198 -0.337 CA2 CQ2 14 CQ2 CB2 CB2 C 0 1 N N N N N N -19.284 7.567 1.895 1.472 -1.866 -0.398 CB2 CQ2 15 CQ2 CG2 CG2 C 0 1 Y N N N N N -19.653 7.099 3.140 2.720 -1.150 -0.132 CG2 CQ2 16 CQ2 CD2 CD2 C 0 1 Y N N N N N -18.842 6.123 3.720 2.687 0.182 0.308 CD2 CQ2 17 CQ2 CE2 CE2 C 0 1 Y N N N N N -19.160 5.600 4.944 3.855 0.846 0.555 CE2 CQ2 18 CQ2 CZ CZ C 0 1 Y N N N N N -20.298 6.053 5.621 5.077 0.203 0.371 CZ CQ2 19 CQ2 NH NH N 0 1 N N N N N N -20.598 5.541 6.836 6.262 0.883 0.624 NH CQ2 20 CQ2 CE1 CE1 C 0 1 Y N N N N N -21.124 6.989 5.038 5.115 -1.119 -0.067 CE1 CQ2 21 CQ2 CD1 CD1 C 0 1 Y N N N N N -20.802 7.536 3.806 3.953 -1.794 -0.310 CD1 CQ2 22 CQ2 H1 H1 H 0 1 N N N N N N -24.437 12.731 1.384 -2.160 4.693 -1.359 H1 CQ2 23 CQ2 H12 H2 H 0 1 N N N N N N -23.609 13.107 -0.165 -3.256 3.964 -0.160 H2 CQ2 24 CQ2 H3 H3 H 0 1 N N N N N N -24.659 11.655 -0.037 -1.602 4.424 0.310 H3 CQ2 25 CQ2 H4 H4 H 0 1 N N N N N N -22.032 12.120 1.462 -2.342 2.243 -1.693 H4 CQ2 26 CQ2 H5 H5 H 0 1 N N N N N N -23.627 10.816 2.570 0.243 3.066 -0.660 H5 CQ2 27 CQ2 HA1 H6 H 0 1 N N N Y N N -21.676 11.702 -0.910 -2.853 1.570 0.605 H6 CQ2 28 CQ2 H H7 H 0 1 N N N Y Y N -23.826 10.723 -1.352 -0.100 2.433 1.213 H7 CQ2 29 CQ2 H2 H8 H 0 1 N Y N Y Y N -22.630 9.773 -1.930 -1.496 3.163 1.744 H8 CQ2 30 CQ2 HA31 H13 H 0 1 N N N Y N N -19.181 8.792 -2.531 -3.731 0.239 -0.928 H13 CQ2 31 CQ2 HA32 H14 H 0 1 N N N Y N N -18.153 10.090 -1.833 -3.609 -1.457 -1.454 H14 CQ2 32 CQ2 OXT O1 O 0 1 N Y N Y N Y -20.671 11.424 -2.076 -5.377 -1.310 0.674 O1 CQ2 33 CQ2 H20 H20 H 0 1 N N N N N N -18.470 6.999 1.469 1.494 -2.918 -0.643 H20 CQ2 34 CQ2 H21 H21 H 0 1 N N N N N N -17.960 5.779 3.201 1.740 0.682 0.451 H21 CQ2 35 CQ2 H22 H22 H 0 1 N N N N N N -18.534 4.839 5.387 3.830 1.871 0.894 H22 CQ2 36 CQ2 H23 H23 H 0 1 N N N N N N -21.434 5.967 7.181 6.238 1.804 0.928 H23 CQ2 37 CQ2 H24 H24 H 0 1 N N N N N N -20.735 4.554 6.757 7.114 0.438 0.495 H24 CQ2 38 CQ2 H25 H25 H 0 1 N N N N N N -22.027 7.298 5.544 6.065 -1.613 -0.208 H25 CQ2 39 CQ2 H26 H26 H 0 1 N N N N N N -21.433 8.293 3.364 3.984 -2.820 -0.645 H26 CQ2 40 CQ2 HXT H9 H 0 1 N Y N Y N Y -20.314 12.304 -2.093 -5.759 -1.598 1.513 H9 CQ2 41 # 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 CQ2 O3 C3 DOUB N N 1 CQ2 C3 CA3 SING N N 2 CQ2 CA3 N3 SING N N 3 CQ2 N1 CA1 SING N N 4 CQ2 N3 C2 SING N N 5 CQ2 N3 C1 SING N N 6 CQ2 O2 C2 DOUB N N 7 CQ2 CA1 C1 SING N N 8 CQ2 CA1 CB1 SING N N 9 CQ2 C2 CA2 SING N N 10 CQ2 C1 N2 DOUB N N 11 CQ2 CG1 CB1 SING N N 12 CQ2 CB1 OG1 SING N N 13 CQ2 CA2 N2 SING N N 14 CQ2 CA2 CB2 DOUB N Z 15 CQ2 CB2 CG2 SING N N 16 CQ2 CG2 CD2 DOUB Y N 17 CQ2 CG2 CD1 SING Y N 18 CQ2 CD2 CE2 SING Y N 19 CQ2 CD1 CE1 DOUB Y N 20 CQ2 CE2 CZ DOUB Y N 21 CQ2 CE1 CZ SING Y N 22 CQ2 CZ NH SING N N 23 CQ2 CG1 H1 SING N N 24 CQ2 CG1 H12 SING N N 25 CQ2 CG1 H3 SING N N 26 CQ2 CB1 H4 SING N N 27 CQ2 OG1 H5 SING N N 28 CQ2 CA1 HA1 SING N N 29 CQ2 N1 H SING N N 30 CQ2 N1 H2 SING N N 31 CQ2 CA3 HA31 SING N N 32 CQ2 CA3 HA32 SING N N 33 CQ2 C3 OXT SING N N 34 CQ2 CB2 H20 SING N N 35 CQ2 CD2 H21 SING N N 36 CQ2 CE2 H22 SING N N 37 CQ2 NH H23 SING N N 38 CQ2 NH H24 SING N N 39 CQ2 CE1 H25 SING N N 40 CQ2 CD1 H26 SING N N 41 CQ2 OXT HXT SING N N 42 # 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 CQ2 SMILES ACDLabs 12.01 "O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(N)cc2" CQ2 InChI InChI 1.03 "InChI=1S/C15H18N4O4/c1-8(20)13(17)14-18-11(15(23)19(14)7-12(21)22)6-9-2-4-10(16)5-3-9/h2-6,8,13,20H,7,16-17H2,1H3,(H,21,22)/t8-,13+/m1/s1" CQ2 InChIKey InChI 1.03 HNVLCUZQPYOAQU-OQPBUACISA-N CQ2 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(N)cc2)C(=O)N1CC(O)=O" CQ2 SMILES CACTVS 3.370 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(N)cc2)C(=O)N1CC(O)=O" CQ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)N)/C(=O)N1CC(=O)O)N)O" CQ2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C1=NC(=Cc2ccc(cc2)N)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 CQ2 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" CQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4Z)-4-[(4-aminophenyl)methylidene]-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-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 CQ2 "Create component" 2013-02-21 RCSB CQ2 "Initial release" 2013-06-26 RCSB CQ2 "Modify synonyms" 2020-06-05 PDBE CQ2 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CQ2 _pdbx_chem_comp_synonyms.name "PEPTIDE DERIVED CHROMOPHORE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #