data_REX # _chem_comp.id REX _chem_comp.name GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 N4 O7" _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 374.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code REX _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 1IKG _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 REX C1 C1 C 0 1 N N N 19.640 -15.861 37.782 -1.398 0.963 -0.170 C1 REX 1 REX C2 C2 C 0 1 N N N 21.105 -16.375 37.806 -2.737 0.357 0.256 C2 REX 2 REX C3 C3 C 0 1 N N N 19.555 -14.469 38.425 -0.277 -0.045 0.086 C3 REX 3 REX C4 C4 C 0 1 N N N 21.999 -15.496 36.903 -3.858 1.365 -0.001 C4 REX 4 REX C5 C5 C 0 1 N N N 18.117 -14.065 38.730 1.042 0.552 -0.333 C5 REX 5 REX N1 N1 N 0 1 N N N 17.571 -13.247 37.753 2.178 -0.160 -0.199 N1 REX 6 REX O1 O1 O 0 1 N N N 17.531 -14.405 39.735 1.080 1.674 -0.792 O1 REX 7 REX C6 C6 C 0 1 N N R 16.369 -12.475 37.980 3.459 0.421 -0.606 C6 REX 8 REX C7 C7 C 0 1 N N N 16.764 -11.027 38.158 4.576 -0.237 0.162 C7 REX 9 REX C8 C8 C 0 1 N N N 15.421 -12.662 36.796 3.668 0.194 -2.105 C8 REX 10 REX O2 O2 O 0 1 N N N 16.887 -10.261 37.234 4.327 -1.106 0.970 O2 REX 11 REX N2 N2 N 0 1 N N N 16.989 -10.655 39.485 5.853 0.139 -0.050 N2 REX 12 REX C9 C9 C 0 1 N N R 17.409 -9.271 39.797 6.939 -0.501 0.697 C9 REX 13 REX C10 C10 C 0 1 N N S 23.509 -15.937 36.850 -5.197 0.758 0.425 C10 REX 14 REX C11 C11 C 0 1 N N N 18.900 -9.265 40.123 7.110 0.198 2.047 C11 REX 15 REX C12 C12 C 0 1 N N N 16.639 -8.702 40.983 8.220 -0.395 -0.090 C12 REX 16 REX O3 O3 O 0 1 N N N 16.244 -9.499 41.858 8.225 0.158 -1.164 O3 REX 17 REX O4 O4 O 0 1 N N N 16.473 -7.452 40.997 9.355 -0.915 0.403 O4 REX 18 REX N3 N3 N 0 1 N N N 24.129 -16.232 38.147 -5.506 -0.391 -0.429 N3 REX 19 REX C13 C13 C 0 1 N N N 24.265 -14.807 36.098 -6.284 1.793 0.288 C13 REX 20 REX C14 C14 C 0 1 N N N 24.670 -17.528 38.327 -6.316 -1.368 0.023 C14 REX 21 REX C15 C15 C 0 1 N N N 25.307 -17.740 39.676 -6.634 -2.551 -0.856 C15 REX 22 REX O5 O5 O 0 1 N N N 24.649 -18.406 37.489 -6.788 -1.297 1.138 O5 REX 23 REX N4 N4 N 1 1 N N N 25.865 -19.097 39.777 -7.529 -3.468 -0.138 N4 REX 24 REX O6 O6 O 0 1 N N N 24.087 -14.765 34.851 -7.130 1.677 -0.583 O6 REX 25 REX O7 O7 O -1 1 N N N 24.984 -13.995 36.786 -6.317 2.747 1.048 O7 REX 26 REX HC11 1HC1 H 0 0 N N N 19.006 -16.558 38.349 -1.211 1.870 0.405 HC11 REX 27 REX HC12 2HC1 H 0 0 N N N 19.295 -15.800 36.739 -1.432 1.208 -1.232 HC12 REX 28 REX HC21 1HC2 H 0 0 N N N 21.127 -17.409 37.432 -2.924 -0.550 -0.320 HC21 REX 29 REX HC22 2HC2 H 0 0 N N N 21.485 -16.336 38.838 -2.704 0.112 1.317 HC22 REX 30 REX HC31 1HC3 H 0 0 N N N 19.970 -13.740 37.713 -0.464 -0.952 -0.490 HC31 REX 31 REX HC32 2HC3 H 0 0 N N N 20.123 -14.482 39.367 -0.243 -0.289 1.148 HC32 REX 32 REX HC41 1HC4 H 0 0 N N N 21.981 -14.483 37.332 -3.671 2.271 0.575 HC41 REX 33 REX HC42 2HC4 H 0 0 N N N 21.597 -15.547 35.880 -3.892 1.609 -1.062 HC42 REX 34 REX HN1 HN1 H 0 1 N N N 18.023 -13.189 36.863 2.147 -1.057 0.168 HN1 REX 35 REX HC6 HC6 H 0 1 N N N 15.844 -12.811 38.886 3.456 1.491 -0.398 HC6 REX 36 REX HC81 1HC8 H 0 0 N N N 15.667 -13.598 36.274 2.860 0.670 -2.661 HC81 REX 37 REX HC82 2HC8 H 0 0 N N N 15.530 -11.815 36.102 4.622 0.626 -2.408 HC82 REX 38 REX HC83 3HC8 H 0 0 N N N 14.384 -12.707 37.160 3.671 -0.876 -2.314 HC83 REX 39 REX HN2 HN2 H 0 1 N N N 16.867 -11.321 40.221 6.053 0.834 -0.696 HN2 REX 40 REX HC9 HC9 H 0 1 N N N 17.198 -8.643 38.919 6.698 -1.551 0.860 HC9 REX 41 REX H10 H10 H 0 1 N N N 23.569 -16.904 36.330 -5.134 0.433 1.464 H10 REX 42 REX H111 1H11 H 0 0 N N N 19.151 -10.162 40.708 7.351 1.249 1.884 H111 REX 43 REX H112 2H11 H 0 0 N N N 19.144 -8.365 40.707 6.184 0.122 2.616 H112 REX 44 REX H113 3H11 H 0 0 N N N 19.480 -9.264 39.188 7.918 -0.278 2.603 H113 REX 45 REX HO4 HO4 H 0 1 N N N 15.997 -7.204 41.781 10.177 -0.848 -0.102 HO4 REX 46 REX HN3 HN3 H 0 1 N N N 24.168 -15.546 38.874 -5.128 -0.448 -1.321 HN3 REX 47 REX H151 1H15 H 0 0 N N N 24.541 -17.612 40.455 -7.122 -2.205 -1.767 H151 REX 48 REX H152 2H15 H 0 0 N N N 26.116 -17.007 39.811 -5.711 -3.071 -1.113 H152 REX 49 REX HN41 1HN4 H 0 0 N N N 25.236 -19.678 40.293 -7.077 -3.788 0.706 HN41 REX 50 REX HN42 2HN4 H 0 0 N N N 26.747 -19.060 40.247 -8.383 -2.986 0.101 HN42 REX 51 REX HN43 3HN4 H 0 0 N N N 25.992 -19.475 38.860 -7.742 -4.259 -0.726 HN43 REX 52 # 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 REX C1 C2 SING N N 1 REX C1 C3 SING N N 2 REX C1 HC11 SING N N 3 REX C1 HC12 SING N N 4 REX C2 C4 SING N N 5 REX C2 HC21 SING N N 6 REX C2 HC22 SING N N 7 REX C3 C5 SING N N 8 REX C3 HC31 SING N N 9 REX C3 HC32 SING N N 10 REX C4 C10 SING N N 11 REX C4 HC41 SING N N 12 REX C4 HC42 SING N N 13 REX C5 N1 SING N N 14 REX C5 O1 DOUB N N 15 REX N1 C6 SING N N 16 REX N1 HN1 SING N N 17 REX C6 C7 SING N N 18 REX C6 C8 SING N N 19 REX C6 HC6 SING N N 20 REX C7 O2 DOUB N N 21 REX C7 N2 SING N N 22 REX C8 HC81 SING N N 23 REX C8 HC82 SING N N 24 REX C8 HC83 SING N N 25 REX N2 C9 SING N N 26 REX N2 HN2 SING N N 27 REX C9 C11 SING N N 28 REX C9 C12 SING N N 29 REX C9 HC9 SING N N 30 REX C10 N3 SING N N 31 REX C10 C13 SING N N 32 REX C10 H10 SING N N 33 REX C11 H111 SING N N 34 REX C11 H112 SING N N 35 REX C11 H113 SING N N 36 REX C12 O3 DOUB N N 37 REX C12 O4 SING N N 38 REX O4 HO4 SING N N 39 REX N3 C14 SING N N 40 REX N3 HN3 SING N N 41 REX C13 O6 DOUB N N 42 REX C13 O7 SING N N 43 REX C14 C15 SING N N 44 REX C14 O5 DOUB N N 45 REX C15 N4 SING N N 46 REX C15 H151 SING N N 47 REX C15 H152 SING N N 48 REX N4 HN41 SING N N 49 REX N4 HN42 SING N N 50 REX N4 HN43 SING N N 51 # 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 REX SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)C)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C" REX SMILES_CANONICAL CACTVS 3.341 "C[C@@H](NC(=O)[C@@H](C)NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O" REX SMILES CACTVS 3.341 "C[CH](NC(=O)[CH](C)NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(O)=O" REX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]" REX SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NC(C)C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]" REX InChI InChI 1.03 "InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1" REX InChIKey InChI 1.03 RALBRZJHHGWNNU-BBBLOLIVSA-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 REX "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(6S)-6-[(ammonioacetyl)amino]-6-carboxylatohexanoyl}-D-alanyl-D-alanine" REX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(2-azaniumylethanoylamino)-7-[[(2R)-1-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-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 REX "Create component" 2001-05-14 RCSB REX "Modify descriptor" 2011-06-04 RCSB #