data_4NT # _chem_comp.id 4NT _chem_comp.name "[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-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 Cl N3 O5" _chem_comp.mon_nstd_parent_comp_id "THR, TYR, GLY" _chem_comp.pdbx_synonyms "PEPTIDE DERIVED CHROMOPHORE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-21 _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 353.758 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4NT _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 4ZF4 _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 4NT N1 N1 N 0 1 N N N Y Y N -12.086 6.376 -28.032 1.864 2.515 -1.612 N1 4NT 1 4NT CA1 CA1 C 0 1 N N R Y N N -13.271 6.111 -27.277 2.647 1.564 -0.812 CA1 4NT 2 4NT CB1 CB1 C 0 1 N N R N N N -12.956 6.367 -25.765 2.897 2.152 0.578 CB1 4NT 3 4NT CG1 CG1 C 0 1 N N N N N N -11.913 5.374 -25.248 3.560 3.524 0.440 CG1 4NT 4 4NT OG1 OG1 O 0 1 N N N N N N -12.404 7.660 -25.560 1.653 2.292 1.267 OG1 4NT 5 4NT C1 C1 C 0 1 N N N Y N N -14.245 7.084 -27.832 1.885 0.271 -0.681 C1 4NT 6 4NT N2 N2 N 0 1 N N N Y N N -14.455 8.270 -27.311 0.594 0.190 -0.586 N2 4NT 7 4NT N3 N3 N 0 1 N N N Y N N -15.060 6.810 -28.987 2.464 -0.966 -0.652 N3 4NT 8 4NT C2 C2 C 0 1 N N N Y N N -15.848 7.989 -29.177 1.487 -1.892 -0.533 C2 4NT 9 4NT O2 O2 O 0 1 N N N Y N N -16.670 8.144 -30.084 1.617 -3.101 -0.474 O2 4NT 10 4NT CA2 CA2 C 0 1 N N N Y N N -15.416 8.898 -28.085 0.230 -1.124 -0.482 CA2 4NT 11 4NT CA3 CA3 C 0 1 N N N Y N N -15.064 5.588 -29.792 3.900 -1.242 -0.738 CA3 4NT 12 4NT C3 C3 C 0 1 N N N Y N Y -16.048 4.518 -29.654 4.492 -1.258 0.648 C3 4NT 13 4NT O3 O3 O 0 1 N N N Y N Y -16.652 3.998 -30.618 3.787 -1.059 1.608 O3 4NT 14 4NT CB2 CB2 C 0 1 N N N N N N -15.977 10.164 -27.953 -1.047 -1.627 -0.362 CB2 4NT 15 4NT CG2 CG2 C 0 1 Y N N N N N -15.634 11.286 -27.145 -2.182 -0.713 -0.210 CG2 4NT 16 4NT CD1 CD1 C 0 1 Y N N N N N -14.881 11.103 -25.867 -3.465 -1.221 0.036 CD1 4NT 17 4NT CD2 CD2 C 0 1 Y N N N N N -15.991 12.680 -27.501 -1.988 0.672 -0.304 CD2 4NT 18 4NT CE1 CE1 C 0 1 Y N N N N N -14.541 12.195 -25.060 -4.528 -0.357 0.179 CE1 4NT 19 4NT CE2 CE2 C 0 1 Y N N N N N -15.643 13.786 -26.703 -3.057 1.526 -0.160 CE2 4NT 20 4NT CZ CZ C 0 1 Y N N N N N -14.893 13.603 -25.427 -4.329 1.017 0.079 CZ 4NT 21 4NT OH OH O 0 1 N N N N N N -14.564 14.563 -24.691 -5.380 1.864 0.221 OH 4NT 22 4NT CL1 CL1 CL 0 0 N N N N N N -13.660 11.982 -23.565 -6.119 -0.983 0.483 CL1 4NT 23 4NT H H1 H 0 1 N N N Y Y N -11.355 5.763 -27.732 1.741 2.179 -2.555 H1 4NT 24 4NT H2 H2 H 0 1 N Y N Y Y N -12.269 6.225 -29.003 0.974 2.707 -1.177 H2 4NT 25 4NT HA1 H4 H 0 1 N N N Y N N -13.623 5.078 -27.416 3.601 1.375 -1.304 H4 4NT 26 4NT H5 H5 H 0 1 N N N N N N -13.884 6.246 -25.187 3.552 1.487 1.141 H5 4NT 27 4NT H6 H6 H 0 1 N N N N N N -11.710 5.575 -24.186 2.906 4.189 -0.123 H6 4NT 28 4NT H7 H7 H 0 1 N N N N N N -12.295 4.349 -25.361 3.739 3.943 1.431 H7 4NT 29 4NT H8 H8 H 0 1 N N N N N N -10.984 5.484 -25.826 4.509 3.417 -0.085 H8 4NT 30 4NT H9 H9 H 0 1 N N N N N N -12.224 7.785 -24.636 1.020 2.871 0.822 H9 4NT 31 4NT HA31 H10 H 0 1 N N N Y N N -14.085 5.116 -29.621 4.056 -2.212 -1.211 H10 4NT 32 4NT HA32 H11 H 0 1 N N N Y N N -15.132 5.921 -30.838 4.385 -0.466 -1.331 H11 4NT 33 4NT H13 H13 H 0 1 N N N N N N -16.838 10.328 -28.584 -1.211 -2.694 -0.381 H13 4NT 34 4NT H15 H15 H 0 1 N N N N N N -14.593 10.108 -25.560 -3.620 -2.287 0.113 H15 4NT 35 4NT H16 H16 H 0 1 N N N N N N -16.542 12.855 -28.413 -1.000 1.069 -0.489 H16 4NT 36 4NT H17 H17 H 0 1 N N N N N N -15.923 14.780 -27.019 -2.908 2.593 -0.232 H17 4NT 37 4NT OXT O1 O 0 1 N Y N Y N Y -16.432 4.651 -28.056 5.803 -1.493 0.815 O1 4NT 38 4NT H3 H3 H 0 1 N N N N N N -14.096 14.235 -23.932 -5.833 2.071 -0.609 H3 4NT 39 4NT HXT H12 H 0 1 N Y N Y N Y -17.274 4.241 -27.897 6.137 -1.493 1.723 H12 4NT 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 4NT O3 C3 DOUB N N 1 4NT O2 C2 DOUB N N 2 4NT CA3 C3 SING N N 3 4NT CA3 N3 SING N N 4 4NT C2 N3 SING N N 5 4NT C2 CA2 SING N N 6 4NT N3 C1 SING N N 7 4NT CA2 CB2 DOUB N Z 8 4NT CA2 N2 SING N N 9 4NT N1 CA1 SING N N 10 4NT CB2 CG2 SING N N 11 4NT C1 N2 DOUB N N 12 4NT C1 CA1 SING N N 13 4NT CD2 CG2 SING Y N 14 4NT CD2 CE2 DOUB Y N 15 4NT CA1 CB1 SING N N 16 4NT CG2 CD1 DOUB Y N 17 4NT CE2 CZ SING Y N 18 4NT CD1 CE1 SING Y N 19 4NT CB1 OG1 SING N N 20 4NT CB1 CG1 SING N N 21 4NT CZ CE1 DOUB Y N 22 4NT CZ OH SING N N 23 4NT CE1 CL1 SING N N 24 4NT N1 H SING N N 25 4NT N1 H2 SING N N 26 4NT CA1 HA1 SING N N 27 4NT CB1 H5 SING N N 28 4NT CG1 H6 SING N N 29 4NT CG1 H7 SING N N 30 4NT CG1 H8 SING N N 31 4NT OG1 H9 SING N N 32 4NT CA3 HA31 SING N N 33 4NT CA3 HA32 SING N N 34 4NT CB2 H13 SING N N 35 4NT CD1 H15 SING N N 36 4NT CD2 H16 SING N N 37 4NT CE2 H17 SING N N 38 4NT C3 OXT SING N N 39 4NT OH H3 SING N N 40 4NT OXT HXT 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 4NT SMILES ACDLabs 12.01 "NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(Cl)c(cc2)O" 4NT InChI InChI 1.03 "InChI=1S/C15H16ClN3O5/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" 4NT InChIKey InChI 1.03 RIVKALVUSNBRTC-QHUHAOFSSA-N 4NT SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O" 4NT SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O" 4NT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)Cl)O)/C(=O)N1CC(=O)O)N)O" 4NT SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(C1=NC(=Cc2ccc(c(c2)Cl)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 4NT "SYSTEMATIC NAME" ACDLabs 12.01 "[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid" 4NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(4Z)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-4-[(3-chloranyl-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 4NT "Create component" 2015-04-21 RCSB 4NT "Create component" 2015-04-24 RCSB 4NT "Initial release" 2015-06-10 RCSB 4NT "Modify synonyms" 2021-03-01 PDBE 4NT "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4NT _pdbx_chem_comp_synonyms.name "PEPTIDE DERIVED CHROMOPHORE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #