data_REY # _chem_comp.id REY _chem_comp.name GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-05-14 _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 303.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code REY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IKI _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 REY C1 C1 C 0 1 N N N 20.204 -16.184 38.420 0.535 0.872 -0.089 C1 REY 1 REY C2 C2 C 0 1 N N N 21.327 -16.882 37.660 -0.841 0.329 0.302 C2 REY 2 REY C3 C3 C 0 1 N N N 19.559 -15.114 37.576 1.607 -0.170 0.240 C3 REY 3 REY C4 C4 C 0 1 N N N 22.253 -15.768 37.138 -1.912 1.371 -0.027 C4 REY 4 REY C5 C5 C 0 1 N N N 18.181 -14.726 38.142 2.962 0.365 -0.145 C5 REY 5 REY N1 N1 N 0 1 N N N 17.664 -13.692 37.456 4.064 -0.385 0.055 N1 REY 6 REY O1 O1 O 0 1 N N N 17.666 -15.261 39.093 3.061 1.471 -0.634 O1 REY 7 REY C6 C6 C 0 1 N N R 16.527 -12.839 37.746 5.381 0.135 -0.319 C6 REY 8 REY C7 C7 C 0 1 N N N 15.561 -13.102 36.615 6.442 -0.541 0.510 C7 REY 9 REY C8 C8 C 0 1 N N N 15.947 -13.086 39.115 5.638 -0.145 -1.801 C8 REY 10 REY O2 O2 O 0 1 N N N 15.383 -12.210 35.754 7.734 -0.221 0.339 O2 REY 11 REY C9 C9 C 0 1 N N S 23.713 -16.240 36.861 -3.288 0.828 0.364 C9 REY 12 REY N3 N3 N 0 1 N N N 24.486 -16.564 38.017 -3.609 -0.334 -0.469 N3 REY 13 REY C10 C10 C 0 1 N N N 24.391 -15.054 36.146 -4.328 1.898 0.155 C10 REY 14 REY C11 C11 C 0 1 N N N 24.834 -17.833 38.322 -4.472 -1.267 -0.020 C11 REY 15 REY C12 C12 C 0 1 N N N 25.446 -18.010 39.684 -4.802 -2.462 -0.876 C12 REY 16 REY O3 O3 O 0 1 N N N 24.618 -18.747 37.561 -4.984 -1.144 1.073 O3 REY 17 REY N4 N4 N 1 1 N N N 26.065 -19.348 39.744 -5.759 -3.323 -0.168 N4 REY 18 REY O4 O4 O 0 1 N N N 24.186 -14.975 34.953 -4.897 1.994 -0.920 O4 REY 19 REY O5 O5 O -1 1 N N N 25.072 -14.263 36.780 -4.601 2.668 1.060 O5 REY 20 REY O6 O6 O 0 1 N N N 14.999 -14.215 36.559 6.130 -1.372 1.330 O6 REY 21 REY HC11 1HC1 H 0 0 N N N 20.630 -15.712 39.318 0.736 1.788 0.468 HC11 REY 22 REY HC12 2HC1 H 0 0 N N N 19.443 -16.929 38.695 0.552 1.085 -1.157 HC12 REY 23 REY HC21 1HC2 H 0 0 N N N 20.931 -17.490 36.834 -1.041 -0.587 -0.254 HC21 REY 24 REY HC22 2HC2 H 0 0 N N N 21.879 -17.562 38.325 -0.857 0.116 1.371 HC22 REY 25 REY HC31 1HC3 H 0 0 N N N 19.425 -15.503 36.556 1.406 -1.085 -0.316 HC31 REY 26 REY HC32 2HC3 H 0 0 N N N 20.207 -14.225 37.568 1.590 -0.383 1.309 HC32 REY 27 REY HC41 1HC4 H 0 0 N N N 22.306 -14.999 37.923 -1.712 2.286 0.530 HC41 REY 28 REY HC42 2HC4 H 0 0 N N N 21.833 -15.390 36.195 -1.896 1.584 -1.096 HC42 REY 29 REY HN1 HN1 H 0 1 N N N 18.142 -13.475 36.605 3.984 -1.269 0.446 HN1 REY 30 REY HC6 HC6 H 0 1 N N N 16.803 -11.775 37.792 5.412 1.210 -0.142 HC6 REY 31 REY HC81 1HC8 H 0 0 N N N 15.386 -14.032 39.110 6.618 0.242 -2.080 HC81 REY 32 REY HC82 2HC8 H 0 0 N N N 15.271 -12.260 39.381 5.608 -1.220 -1.979 HC82 REY 33 REY HC83 3HC8 H 0 0 N N N 16.760 -13.146 39.853 4.871 0.344 -2.402 HC83 REY 34 REY HO2 HO2 H 0 1 N N N 14.777 -12.524 35.093 8.415 -0.654 0.871 HO2 REY 35 REY HC9 HC9 H 0 1 N N N 23.664 -17.174 36.282 -3.278 0.531 1.413 HC9 REY 36 REY HN3 HN3 H 0 1 N N N 24.780 -15.825 38.623 -3.200 -0.432 -1.343 HN3 REY 37 REY H121 1H12 H 0 0 N N N 24.673 -17.916 40.461 -5.242 -2.126 -1.815 H121 REY 38 REY H122 2H12 H 0 0 N N N 26.210 -17.237 39.854 -3.891 -3.024 -1.083 H122 REY 39 REY HN41 1HN4 H 0 0 N N N 25.463 -19.971 40.244 -5.352 -3.634 0.701 HN41 REY 40 REY HN42 2HN4 H 0 0 N N N 26.946 -19.287 40.213 -6.602 -2.803 0.023 HN42 REY 41 REY HN43 3HN4 H 0 0 N N N 26.205 -19.693 38.816 -5.980 -4.123 -0.741 HN43 REY 42 # 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 REY C1 C2 SING N N 1 REY C1 C3 SING N N 2 REY C1 HC11 SING N N 3 REY C1 HC12 SING N N 4 REY C2 C4 SING N N 5 REY C2 HC21 SING N N 6 REY C2 HC22 SING N N 7 REY C3 C5 SING N N 8 REY C3 HC31 SING N N 9 REY C3 HC32 SING N N 10 REY C4 C9 SING N N 11 REY C4 HC41 SING N N 12 REY C4 HC42 SING N N 13 REY C5 N1 SING N N 14 REY C5 O1 DOUB N N 15 REY N1 C6 SING N N 16 REY N1 HN1 SING N N 17 REY C6 C7 SING N N 18 REY C6 C8 SING N N 19 REY C6 HC6 SING N N 20 REY C7 O2 SING N N 21 REY C7 O6 DOUB N N 22 REY C8 HC81 SING N N 23 REY C8 HC82 SING N N 24 REY C8 HC83 SING N N 25 REY O2 HO2 SING N N 26 REY C9 N3 SING N N 27 REY C9 C10 SING N N 28 REY C9 HC9 SING N N 29 REY N3 C11 SING N N 30 REY N3 HN3 SING N N 31 REY C10 O4 DOUB N N 32 REY C10 O5 SING N N 33 REY C11 C12 SING N N 34 REY C11 O3 DOUB N N 35 REY C12 N4 SING N N 36 REY C12 H121 SING N N 37 REY C12 H122 SING N N 38 REY N4 HN41 SING N N 39 REY N4 HN42 SING N N 40 REY N4 HN43 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 REY SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)C)CCCCC(C([O-])=O)NC(=O)C[NH3+]" REY SMILES_CANONICAL CACTVS 3.341 "C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O" REY SMILES CACTVS 3.341 "C[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(O)=O" REY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]" REY SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]" REY InChI InChI 1.03 "InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1" REY InChIKey InChI 1.03 ZMQJQOKNTYQVHO-SFYZADRCSA-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 REY "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[(ammonioacetyl)amino]-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoate" REY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(2-azaniumylethanoylamino)-7-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-7-oxo-heptanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site REY "Create component" 2001-05-14 RCSB REY "Modify descriptor" 2011-06-04 RCSB #