data_HJ3 # _chem_comp.id HJ3 _chem_comp.name "(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 375.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJ3 _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 3BEB _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.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 HJ3 O11 O11 O 0 1 N N N 41.789 8.840 30.419 1.043 0.292 1.732 O11 HJ3 1 HJ3 C10 C10 C 0 1 N N N 41.477 7.661 30.576 0.832 0.026 0.567 C10 HJ3 2 HJ3 CA1 CA1 C 0 1 N N N 40.611 7.282 31.766 1.983 -0.098 -0.398 CA1 HJ3 3 HJ3 CB1 CB1 C 0 1 N N N 41.275 6.246 32.648 3.298 0.156 0.342 CB1 HJ3 4 HJ3 N9 N9 N 0 1 N N N 41.863 6.677 29.744 -0.431 -0.164 0.137 N9 HJ3 5 HJ3 C6 C6 C 0 1 N N R 42.686 6.912 28.542 -1.549 -0.049 1.077 C6 HJ3 6 HJ3 C7 C7 C 0 1 N N N 42.091 6.216 27.334 -1.746 -1.364 1.786 C7 HJ3 7 HJ3 O8 O8 O 0 1 N N N 41.190 5.389 27.470 -1.027 -2.300 1.533 O8 HJ3 8 HJ3 C5 C5 C 0 1 N N R 44.150 6.455 28.733 -2.823 0.313 0.311 C5 HJ3 9 HJ3 S1 S1 S 0 1 N N N 44.679 6.373 30.422 -3.259 -0.995 -0.910 S1 HJ3 10 HJ3 N4 N4 N 0 1 N N N 44.383 5.134 28.186 -4.016 0.274 1.203 N4 HJ3 11 HJ3 C3 C3 C 0 1 N N S 44.355 4.050 29.156 -5.251 0.158 0.422 C3 HJ3 12 HJ3 C12 C12 C 0 1 N N N 44.893 2.727 28.637 -5.741 1.541 0.079 C12 HJ3 13 HJ3 O14 O14 O 0 1 N N N 44.170 1.725 28.737 -7.016 1.727 -0.297 O14 HJ3 14 HJ3 O13 O13 O 0 1 N N N 46.011 2.650 28.086 -4.986 2.482 0.142 O13 HJ3 15 HJ3 C2 C2 C 0 1 N N N 44.939 4.611 30.467 -5.061 -0.640 -0.883 C2 HJ3 16 HJ3 C16 C16 C 0 1 N N N 44.170 4.009 31.646 -5.866 -1.940 -0.841 C16 HJ3 17 HJ3 C15 C15 C 0 1 N N N 46.430 4.329 30.660 -5.462 0.205 -2.094 C15 HJ3 18 HJ3 HA1 HA1 H 0 1 N N N 40.424 8.185 32.366 1.994 -1.102 -0.823 HA1 HJ3 19 HJ3 HA1A HA1A H 0 0 N N N 39.675 6.851 31.381 1.868 0.634 -1.197 HA1A HJ3 20 HJ3 C121 C121 C 0 0 N N N 40.195 5.410 33.360 4.467 0.030 -0.638 C121 HJ3 21 HJ3 HB1 HB1 H 0 1 N N N 41.902 5.586 32.030 3.287 1.160 0.767 HB1 HJ3 22 HJ3 HB1A HB1A H 0 0 N N N 41.902 6.750 33.398 3.414 -0.576 1.141 HB1A HJ3 23 HJ3 HN9 HN9 H 0 1 N N N 41.578 5.741 29.950 -0.599 -0.377 -0.794 HN9 HJ3 24 HJ3 H6 H6 H 0 1 N N N 42.690 7.999 28.374 -1.331 0.729 1.808 H6 HJ3 25 HJ3 H7 H7 H 0 1 N N N 42.461 6.448 26.346 -2.531 -1.469 2.521 H7 HJ3 26 HJ3 H5 H5 H 0 1 N N N 44.722 7.231 28.203 -2.725 1.285 -0.173 H5 HJ3 27 HJ3 HN4 HN4 H 0 1 N N N 43.667 4.955 27.511 -3.941 -0.475 1.874 HN4 HJ3 28 HJ3 H3 H3 H 0 1 N N N 43.327 3.724 29.371 -6.006 -0.339 1.031 H3 HJ3 29 HJ3 HO14 HO14 H 0 0 N N N 44.608 0.978 28.346 -7.285 2.632 -0.507 HO14 HJ3 30 HJ3 H16 H16 H 0 1 N N N 44.854 3.865 32.495 -5.584 -2.514 0.042 H16 HJ3 31 HJ3 H16A H16A H 0 0 N N N 43.359 4.691 31.941 -6.930 -1.708 -0.799 H16A HJ3 32 HJ3 H16B H16B H 0 0 N N N 43.745 3.039 31.349 -5.656 -2.526 -1.736 H16B HJ3 33 HJ3 H15 H15 H 0 1 N N N 46.921 4.261 29.678 -5.246 -0.347 -3.009 H15 HJ3 34 HJ3 H15A H15A H 0 0 N N N 46.885 5.144 31.242 -6.528 0.426 -2.046 H15A HJ3 35 HJ3 H15B H15B H 0 0 N N N 46.556 3.379 31.199 -4.897 1.137 -2.090 H15B HJ3 36 HJ3 C13 C13 C 0 1 N N N 40.366 5.542 34.885 5.782 0.285 0.102 C13 HJ3 37 HJ3 H18 H18 H 0 1 N N N 39.199 5.775 33.070 4.478 -0.973 -1.063 H18 HJ3 38 HJ3 H19 H19 H 0 1 N N N 40.298 4.354 33.070 4.352 0.762 -1.437 H19 HJ3 39 HJ3 H20 H20 H 0 1 N N N 40.417 4.540 35.336 5.771 1.289 0.527 H20 HJ3 40 HJ3 H21 H21 H 0 1 N N N 41.294 6.090 35.104 5.897 -0.447 0.901 H21 HJ3 41 HJ3 C14 C14 C 0 1 N N S 39.167 6.309 35.471 6.951 0.159 -0.878 C14 HJ3 42 HJ3 O5 O5 O 0 1 N N N 38.921 4.974 37.009 8.557 1.821 -0.012 O5 HJ3 43 HJ3 N3 N3 N 0 1 N N N 39.210 7.707 35.017 7.038 -1.226 -1.360 N3 HJ3 44 HJ3 H22 H22 H 0 1 N N N 38.231 5.841 35.131 6.790 0.829 -1.723 H22 HJ3 45 HJ3 C151 C151 C 0 0 N N N 39.232 6.267 37.009 8.233 0.530 -0.180 C151 HJ3 46 HJ3 O6 O6 O 0 1 N N N 40.232 7.057 37.009 8.971 -0.336 0.229 O6 HJ3 47 HJ3 H23 H23 H 0 1 N N N 39.718 4.456 37.009 9.390 2.010 0.442 H23 HJ3 48 HJ3 H24 H24 H 0 1 N N N 39.220 8.316 35.810 7.761 -1.321 -2.057 H24 HJ3 49 HJ3 H25 H25 H 0 1 N N N 40.036 7.855 34.473 7.186 -1.867 -0.595 H25 HJ3 50 # 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 HJ3 O11 C10 DOUB N N 1 HJ3 C10 CA1 SING N N 2 HJ3 CA1 CB1 SING N N 3 HJ3 CA1 HA1 SING N N 4 HJ3 CA1 HA1A SING N N 5 HJ3 CB1 C121 SING N N 6 HJ3 CB1 HB1 SING N N 7 HJ3 CB1 HB1A SING N N 8 HJ3 N9 C10 SING N N 9 HJ3 N9 HN9 SING N N 10 HJ3 C6 N9 SING N N 11 HJ3 C6 C5 SING N N 12 HJ3 C6 H6 SING N N 13 HJ3 C7 C6 SING N N 14 HJ3 C7 O8 DOUB N N 15 HJ3 C7 H7 SING N N 16 HJ3 C5 S1 SING N N 17 HJ3 C5 H5 SING N N 18 HJ3 S1 C2 SING N N 19 HJ3 N4 C5 SING N N 20 HJ3 N4 C3 SING N N 21 HJ3 N4 HN4 SING N N 22 HJ3 C3 C2 SING N N 23 HJ3 C3 H3 SING N N 24 HJ3 C12 C3 SING N N 25 HJ3 C12 O14 SING N N 26 HJ3 O14 HO14 SING N N 27 HJ3 O13 C12 DOUB N N 28 HJ3 C2 C15 SING N N 29 HJ3 C2 C16 SING N N 30 HJ3 C16 H16 SING N N 31 HJ3 C16 H16A SING N N 32 HJ3 C16 H16B SING N N 33 HJ3 C15 H15 SING N N 34 HJ3 C15 H15A SING N N 35 HJ3 C15 H15B SING N N 36 HJ3 C121 C13 SING N N 37 HJ3 C121 H18 SING N N 38 HJ3 C121 H19 SING N N 39 HJ3 C13 H20 SING N N 40 HJ3 C13 H21 SING N N 41 HJ3 C13 C14 SING N N 42 HJ3 C14 C151 SING N N 43 HJ3 C14 N3 SING N N 44 HJ3 C14 H22 SING N N 45 HJ3 O5 C151 SING N N 46 HJ3 C151 O6 DOUB N N 47 HJ3 O5 H23 SING N N 48 HJ3 N3 H24 SING N N 49 HJ3 N3 H25 SING N N 50 # 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 HJ3 SMILES ACDLabs 10.04 "O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N" HJ3 SMILES_CANONICAL CACTVS 3.341 "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C=O" HJ3 SMILES CACTVS 3.341 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)C(O)=O)C=O" HJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O)C" HJ3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C" HJ3 InChI InChI 1.03 "InChI=1S/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1" HJ3 InChIKey InChI 1.03 AEEFBHZTXIEBJN-BSJXLVFVSA-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 HJ3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" HJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-[(1R)-1-[[(6S)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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 HJ3 "Create component" 2007-12-18 RCSB HJ3 "Modify descriptor" 2011-06-04 RCSB #