data_CZO # _chem_comp.id CZO _chem_comp.name "[(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H21 N3 O6" _chem_comp.mon_nstd_parent_comp_id "GLY, TYR, GLY" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-17 _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 339.344 _chem_comp.one_letter_code GYG _chem_comp.three_letter_code CZO _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 2QRF _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 CZO N1 N1 N 0 1 N N N Y Y N 23.590 3.757 34.321 1.483 -1.862 1.693 N1 CZO 1 CZO CA1 CA1 C 0 1 N N S Y N N 24.563 4.856 34.082 1.773 -1.844 0.253 CA1 CZO 2 CZO CB1 CB1 C 0 1 N N R N N N 25.691 5.107 35.056 1.028 -2.991 -0.432 CB1 CZO 3 CZO CG1 CG1 C 0 1 N N N N N N 24.985 5.074 36.487 1.394 -4.313 0.247 CG1 CZO 4 CZO OG1 OG1 O 0 1 N N N N N N 26.533 3.932 35.119 -0.380 -2.775 -0.327 OG1 CZO 5 CZO C1 C1 C 0 1 N N R Y N N 25.069 5.110 32.632 1.314 -0.511 -0.342 C1 CZO 6 CZO N2 N2 N 0 1 N N N Y N N 25.859 3.921 32.711 -0.136 -0.320 -0.107 N2 CZO 7 CZO N3 N3 N 0 1 N N N Y N N 24.567 4.700 31.255 1.988 0.604 0.335 N3 CZO 8 CZO C2 C2 C 0 1 N N N Y N N 25.787 4.160 30.503 1.098 1.585 0.586 C2 CZO 9 CZO O2 O2 O 0 1 N N N Y N N 25.779 3.958 29.332 1.342 2.642 1.128 O2 CZO 10 CZO CA2 CA2 C 0 1 N N S Y N N 26.721 3.902 31.523 -0.258 1.146 0.076 CA2 CZO 11 CZO CA3 CA3 C 0 1 N N N Y N N 23.569 4.901 30.176 3.409 0.643 0.687 CA3 CZO 12 CZO C3 C3 C 0 1 N N N Y N Y 23.383 6.410 29.742 4.192 1.244 -0.453 C3 CZO 13 CZO O3 O3 O 0 1 N N N Y N Y 22.709 6.846 28.783 3.621 1.602 -1.455 O3 CZO 14 CZO CB2 CB2 C 0 1 N N N N N N 27.383 2.688 31.128 -1.343 1.466 1.106 CB2 CZO 15 CZO CG2 CG2 C 0 1 Y N N N N N 28.521 2.564 32.003 -2.684 1.028 0.575 CG2 CZO 16 CZO CD1 CD1 C 0 1 Y N N N N N 28.353 2.421 33.391 -3.143 -0.251 0.830 CD1 CZO 17 CZO CD2 CD2 C 0 1 Y N N N N N 29.821 2.585 31.465 -3.455 1.908 -0.162 CD2 CZO 18 CZO CE1 CE1 C 0 1 Y N N N N N 29.423 2.294 34.313 -4.372 -0.655 0.344 CE1 CZO 19 CZO CE2 CE2 C 0 1 Y N N N N N 30.878 2.458 32.407 -4.685 1.509 -0.650 CE2 CZO 20 CZO CZ CZ C 0 1 Y N N N N N 30.718 2.314 33.784 -5.145 0.225 -0.400 CZ CZO 21 CZO OH OH O 0 1 N N N N N N 31.762 2.195 34.652 -6.354 -0.170 -0.879 OH CZO 22 CZO O1 O O 0 1 N N N N N N 25.519 6.242 32.458 1.593 -0.477 -1.743 O CZO 23 CZO OXT OXT O 0 1 N Y N Y N Y 24.043 7.352 30.516 5.523 1.380 -0.354 OXT CZO 24 CZO H HN1 H 0 1 N N N Y Y N 23.372 3.310 33.454 2.013 -1.154 2.178 HN1 CZO 25 CZO H2 HN1A H 0 0 N Y N Y Y N 23.990 3.089 34.949 0.495 -1.755 1.865 HN1A CZO 26 CZO HA1 HA1 H 0 1 N N N Y N N 23.796 5.609 34.314 2.845 -1.961 0.096 HA1 CZO 27 CZO HB1 HB1 H 0 1 N N N N N N 26.245 6.018 34.786 1.312 -3.032 -1.484 HB1 CZO 28 CZO HG1 HG1 H 0 1 N N N N N N 25.752 5.066 37.275 0.863 -5.131 -0.241 HG1 CZO 29 CZO HG1A HG1A H 0 0 N N N N N N 24.350 5.964 36.603 2.468 -4.478 0.166 HG1A CZO 30 CZO HG1B HG1B H 0 0 N N N N N N 24.366 4.168 36.569 1.110 -4.272 1.298 HG1B CZO 31 CZO HOG1 HOG1 H 0 0 N N N N N N 26.718 3.627 34.239 -0.916 -3.466 -0.740 HOG1 CZO 32 CZO HN2 HN2 H 0 1 N N N Y N N 26.414 3.927 33.543 -0.675 -0.632 -0.900 HN2 CZO 33 CZO HA2 HA2 H 0 1 N N N Y N N 27.558 4.587 31.724 -0.481 1.630 -0.875 HA2 CZO 34 CZO HA31 HA3 H 0 1 N N N Y N N 23.903 4.333 29.295 3.546 1.250 1.581 HA3 CZO 35 CZO HA32 HA3A H 0 0 N N N Y N N 22.600 4.559 30.569 3.765 -0.370 0.877 HA3A CZO 36 CZO HB2 HB2 H 0 1 N N N N N N 26.711 1.824 31.237 -1.130 0.937 2.035 HB2 CZO 37 CZO HB2A HB2A H 0 0 N N N N N N 27.686 2.717 30.071 -1.360 2.539 1.294 HB2A CZO 38 CZO HD1 HD1 H 0 1 N N N N N N 27.346 2.407 33.780 -2.541 -0.935 1.409 HD1 CZO 39 CZO HD2 HD2 H 0 1 N N N N N N 30.004 2.691 30.406 -3.096 2.908 -0.356 HD2 CZO 40 CZO HE1 HE1 H 0 1 N N N N N N 29.247 2.187 35.373 -4.730 -1.654 0.543 HE1 CZO 41 CZO HE2 HE2 H 0 1 N N N N N N 31.888 2.474 32.024 -5.287 2.197 -1.224 HE2 CZO 42 CZO HOH HOH H 0 1 N N N N N N 32.577 2.167 34.165 -7.091 0.002 -0.278 HOH CZO 43 CZO HXT HOXT H 0 0 N Y N Y N Y 23.868 8.221 30.175 5.982 1.771 -1.110 HOXT CZO 44 CZO HO1 HO H 0 1 N N N N N N 25.635 6.670 33.298 1.324 0.344 -2.178 HO CZO 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 CZO N1 CA1 SING N N 1 CZO CA1 CB1 SING N N 2 CZO CA1 C1 SING N N 3 CZO CB1 CG1 SING N N 4 CZO CB1 OG1 SING N N 5 CZO C1 N2 SING N N 6 CZO C1 N3 SING N N 7 CZO C1 O1 SING N N 8 CZO N2 CA2 SING N N 9 CZO N3 C2 SING N N 10 CZO N3 CA3 SING N N 11 CZO C2 O2 DOUB N N 12 CZO C2 CA2 SING N N 13 CZO CA2 CB2 SING N N 14 CZO CA3 C3 SING N N 15 CZO C3 O3 DOUB N N 16 CZO C3 OXT SING N N 17 CZO CB2 CG2 SING N N 18 CZO CG2 CD1 DOUB Y N 19 CZO CG2 CD2 SING Y N 20 CZO CD1 CE1 SING Y N 21 CZO CD2 CE2 DOUB Y N 22 CZO CE1 CZ DOUB Y N 23 CZO CE2 CZ SING Y N 24 CZO CZ OH SING N N 25 CZO N1 H SING N N 26 CZO N1 H2 SING N N 27 CZO CA1 HA1 SING N N 28 CZO CB1 HB1 SING N N 29 CZO CG1 HG1 SING N N 30 CZO CG1 HG1A SING N N 31 CZO CG1 HG1B SING N N 32 CZO OG1 HOG1 SING N N 33 CZO N2 HN2 SING N N 34 CZO CA2 HA2 SING N N 35 CZO CA3 HA31 SING N N 36 CZO CA3 HA32 SING N N 37 CZO CB2 HB2 SING N N 38 CZO CB2 HB2A SING N N 39 CZO CD1 HD1 SING N N 40 CZO CD2 HD2 SING N N 41 CZO CE1 HE1 SING N N 42 CZO CE2 HE2 SING N N 43 CZO OH HOH SING N N 44 CZO OXT HXT SING N N 45 CZO O1 HO1 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 CZO SMILES ACDLabs 10.04 "O=C1N(CC(=O)O)C(O)(NC1Cc2ccc(O)cc2)C(N)C(O)C" CZO SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](N)[C@@]1(O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O" CZO SMILES CACTVS 3.341 "C[CH](O)[CH](N)[C]1(O)N[CH](Cc2ccc(O)cc2)C(=O)N1CC(O)=O" CZO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H]([C@]1(N[C@H](C(=O)N1CC(=O)O)Cc2ccc(cc2)O)O)N)O" CZO SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C1(NC(C(=O)N1CC(=O)O)Cc2ccc(cc2)O)O)N)O" CZO InChI InChI 1.03 "InChI=1S/C15H21N3O6/c1-8(19)13(16)15(24)17-11(14(23)18(15)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13,17,19-20,24H,6-7,16H2,1H3,(H,21,22)/t8-,11+,13+,15-/m1/s1" CZO InChIKey InChI 1.03 ORRZHHDDNAQUJO-NALMLWMLSA-N # 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 CZO "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid" CZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxy-propyl]-2-hydroxy-4-[(4-hydroxyphenyl)methyl]-5-oxo-imidazolidin-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 CZO "Create component" 2008-12-17 RCSB CZO "Modify aromatic_flag" 2011-06-04 RCSB CZO "Modify descriptor" 2011-06-04 RCSB CZO "Modify backbone" 2023-11-03 PDBE #