data_CJO # _chem_comp.id CJO _chem_comp.name "[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-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 O5" _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 2008-12-19 _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 323.344 _chem_comp.one_letter_code GYG _chem_comp.three_letter_code CJO _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 2QT2 _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 CJO N1 N1 N 0 1 N N N Y Y N 23.979 3.894 33.780 0.823 1.948 -1.611 N1 CJO 1 CJO CA1 CA1 C 0 1 N N R Y N N 24.980 4.936 33.406 1.525 2.094 -0.329 CA1 CJO 2 CJO CB1 CB1 C 0 1 N N R N N N 25.856 5.331 34.583 0.822 3.155 0.520 CB1 CJO 3 CJO CG1 CG1 C 0 1 N N N N N N 25.095 5.968 35.646 0.722 4.459 -0.274 CG1 CJO 4 CJO OG1 OG1 O 0 1 N N N N N N 26.678 4.239 34.945 -0.491 2.702 0.857 OG1 CJO 5 CJO C1 C1 C 0 1 N N R Y N N 25.718 4.332 32.237 1.514 0.757 0.414 C1 CJO 6 CJO N2 N2 N 0 1 N N N Y N N 26.891 3.647 32.297 0.127 0.252 0.534 N2 CJO 7 CJO N3 N3 N 0 1 N N N Y N N 25.331 4.383 30.982 2.252 -0.254 -0.354 N3 CJO 8 CJO C2 C2 C 0 1 N N N Y N N 26.210 3.745 30.151 1.381 -1.056 -0.998 C2 CJO 9 CJO O2 O2 O 0 1 N N N Y N N 26.079 3.647 28.958 1.674 -1.985 -1.721 O2 CJO 10 CJO CA2 CA2 C 0 1 N N R Y N N 27.145 3.306 30.975 -0.025 -0.604 -0.667 CA2 CJO 11 CJO CA3 CA3 C 0 1 N N N Y N N 24.144 5.018 30.506 3.711 -0.372 -0.412 CA3 CJO 12 CJO C3 C3 C 0 1 N N N Y N Y 24.531 6.524 30.558 4.185 -1.283 0.691 C3 CJO 13 CJO OXT OXT O 0 1 N Y N Y N Y 25.667 6.861 31.051 5.495 -1.540 0.832 OXT CJO 14 CJO CB2 CB2 C 0 1 N N N N N N 28.520 3.226 30.774 -0.912 -1.810 -0.352 CB2 CJO 15 CJO CG2 CG2 C 0 1 Y N N N N N 29.526 2.515 31.365 -2.325 -1.345 -0.110 CG2 CJO 16 CJO CD1 CD1 C 0 1 Y N N N N N 29.822 2.567 32.713 -3.213 -1.259 -1.166 CD1 CJO 17 CJO CD2 CD2 C 0 1 Y N N N N N 30.306 1.683 30.562 -2.732 -1.010 1.168 CD2 CJO 18 CJO CE1 CE1 C 0 1 Y N N N N N 30.867 1.811 33.268 -4.509 -0.833 -0.947 CE1 CJO 19 CJO CE2 CE2 C 0 1 Y N N N N N 31.344 0.925 31.078 -4.027 -0.584 1.392 CE2 CJO 20 CJO CZ CZ C 0 1 Y N N N N N 31.615 1.005 32.429 -4.919 -0.491 0.333 CZ CJO 21 CJO OH OH O 0 1 N N N N N N 32.652 0.243 32.903 -6.193 -0.072 0.551 OH CJO 22 CJO O3 O3 O 0 1 N N N Y N Y 23.720 7.413 30.111 3.386 -1.783 1.447 O3 CJO 23 CJO H HN1 H 0 1 N N N Y Y N 23.755 3.343 32.976 -0.135 1.665 -1.468 HN1 CJO 24 CJO H2 HN1A H 0 0 N Y N Y Y N 24.361 3.305 34.492 0.872 2.800 -2.149 HN1A CJO 25 CJO HA1 HA1 H 0 1 N N N Y N N 24.527 5.897 33.119 2.555 2.400 -0.512 HA1 CJO 26 CJO HB1 HB1 H 0 1 N N N N N N 26.554 6.131 34.297 1.392 3.328 1.432 HB1 CJO 27 CJO HG1 HG1 H 0 1 N N N N N N 25.746 6.129 36.518 0.152 4.287 -1.186 HG1 CJO 28 CJO HG1A HG1A H 0 0 N N N N N N 24.711 6.936 35.292 0.221 5.215 0.331 HG1A CJO 29 CJO HG1B HG1B H 0 0 N N N N N N 24.253 5.321 35.932 1.723 4.805 -0.531 HG1B CJO 30 CJO HOG1 HOG1 H 0 0 N N N N N N 26.862 3.712 34.176 -1.056 2.528 0.092 HOG1 CJO 31 CJO HA2 HA2 H 0 1 N N N Y N N 26.954 2.285 30.614 -0.443 -0.029 -1.493 HA2 CJO 32 CJO HA31 HA3 H 0 1 N N N Y N N 23.885 4.695 29.487 4.004 -0.785 -1.377 HA3 CJO 33 CJO HA32 HA3A H 0 0 N N N Y N N 23.250 4.775 31.098 4.160 0.613 -0.287 HA3A CJO 34 CJO HXT HOXT H 0 0 N Y N Y N Y 25.761 7.806 31.015 5.751 -2.131 1.554 HOXT CJO 35 CJO HB2 HB2 H 0 1 N N N N N N 28.579 2.881 29.731 -0.896 -2.503 -1.194 HB2 CJO 36 CJO HB2A HB2A H 0 0 N N N N N N 28.767 4.193 31.236 -0.538 -2.314 0.540 HB2A CJO 37 CJO HD1 HD1 H 0 1 N N N N N N 29.235 3.205 33.357 -2.894 -1.525 -2.163 HD1 CJO 38 CJO HD2 HD2 H 0 1 N N N N N N 30.094 1.628 29.504 -2.038 -1.082 1.992 HD2 CJO 39 CJO HE1 HE1 H 0 1 N N N N N N 31.082 1.858 34.325 -5.202 -0.765 -1.773 HE1 CJO 40 CJO HE2 HE2 H 0 1 N N N N N N 31.930 0.284 30.436 -4.345 -0.323 2.391 HE2 CJO 41 CJO HOH HOH H 0 1 N N N N N N 33.264 0.067 32.198 -6.311 0.885 0.477 HOH CJO 42 CJO HC1 HC1 H 0 1 N N N Y N N 25.206 4.750 33.116 1.957 0.874 1.403 HC1 CJO 43 CJO HN2 HN2 H 0 1 N N N Y N N 27.624 4.212 32.675 0.010 -0.286 1.379 HN2 CJO 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 CJO CA1 N1 SING N N 1 CJO N1 H SING N N 2 CJO N1 H2 SING N N 3 CJO C1 CA1 SING N N 4 CJO CA1 CB1 SING N N 5 CJO CA1 HA1 SING N N 6 CJO CB1 OG1 SING N N 7 CJO CB1 CG1 SING N N 8 CJO CB1 HB1 SING N N 9 CJO CG1 HG1 SING N N 10 CJO CG1 HG1A SING N N 11 CJO CG1 HG1B SING N N 12 CJO OG1 HOG1 SING N N 13 CJO N3 C1 SING N N 14 CJO C1 N2 SING N N 15 CJO CA2 N2 SING N N 16 CJO C2 N3 SING N N 17 CJO CA3 N3 SING N N 18 CJO O2 C2 DOUB N N 19 CJO C2 CA2 SING N N 20 CJO CB2 CA2 SING N N 21 CJO CA2 HA2 SING N N 22 CJO CA3 C3 SING N N 23 CJO CA3 HA31 SING N N 24 CJO CA3 HA32 SING N N 25 CJO O3 C3 DOUB N N 26 CJO C3 OXT SING N N 27 CJO OXT HXT SING N N 28 CJO CB2 CG2 SING N N 29 CJO CB2 HB2 SING N N 30 CJO CB2 HB2A SING N N 31 CJO CD2 CG2 DOUB Y N 32 CJO CG2 CD1 SING Y N 33 CJO CD1 CE1 DOUB Y N 34 CJO CD1 HD1 SING N N 35 CJO CD2 CE2 SING Y N 36 CJO CD2 HD2 SING N N 37 CJO CZ CE1 SING Y N 38 CJO CE1 HE1 SING N N 39 CJO CE2 CZ DOUB Y N 40 CJO CE2 HE2 SING N N 41 CJO CZ OH SING N N 42 CJO OH HOH SING N N 43 CJO C1 HC1 SING N N 44 CJO N2 HN2 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 CJO SMILES ACDLabs 10.04 "O=C1N(CC(=O)O)C(NC1Cc2ccc(O)cc2)C(N)C(O)C" CJO SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O" CJO SMILES CACTVS 3.341 "C[CH](O)[CH](N)[CH]1N[CH](Cc2ccc(O)cc2)C(=O)N1CC(O)=O" CJO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C1N[C@@H](C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O" CJO SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C1NC(C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O" CJO InChI InChI 1.03 "InChI=1S/C15H21N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13-14,17,19-20H,6-7,16H2,1H3,(H,21,22)/t8-,11-,13+,14?/m1/s1" CJO InChIKey InChI 1.03 BZMNQTKYDIZOBE-CZVDBWHYSA-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 CJO "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid" CJO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4R)-2-[(1R,2R)-1-amino-2-hydroxy-propyl]-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 CJO "Create component" 2008-12-19 RCSB CJO "Modify aromatic_flag" 2011-06-04 RCSB CJO "Modify descriptor" 2011-06-04 RCSB CJO "Modify backbone" 2023-11-03 PDBE #