data_REZ # _chem_comp.id REZ _chem_comp.name "(2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 246.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code REZ _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 ? _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 REZ CA1 CA1 C 0 1 N N N 7.402 9.344 69.529 0.311 -5.750 7.489 CA1 REZ 1 REZ CB1 CB1 C 0 1 N N N 8.409 9.652 68.437 -0.995 -4.957 7.516 CB1 REZ 2 REZ CG1 CG1 C 0 1 N N N 8.190 8.879 67.149 -1.926 -5.326 6.355 CG1 REZ 3 REZ CD1 CD1 C 0 1 N N N 9.168 9.372 66.082 -3.212 -4.489 6.394 CD1 REZ 4 REZ CE1 CE1 C 0 1 N N R 9.214 8.522 64.809 -4.187 -4.746 5.235 CE1 REZ 5 REZ NZ1 NZ1 N 0 1 N N N 10.230 9.078 63.867 -3.595 -4.464 3.927 NZ1 REZ 6 REZ CZ1 CZ1 C 0 1 N N N 9.534 7.075 65.173 -4.702 -6.174 5.222 CZ1 REZ 7 REZ OH1 OH1 O 0 1 N N N 10.715 6.777 65.428 -5.373 -6.483 6.363 OH1 REZ 8 REZ OH2 OH2 O 0 1 N N N 8.596 6.259 65.203 -4.551 -6.975 4.308 OH2 REZ 9 REZ C1 C1 C 0 1 N N N 7.809 10.012 70.811 1.227 -5.462 8.667 C1 REZ 10 REZ O1 O1 O 0 1 N N N 7.267 11.044 71.211 0.938 -4.680 9.569 O1 REZ 11 REZ N N N 0 1 N N N 8.794 9.419 71.463 2.397 -6.204 8.598 N REZ 12 REZ CA CA C 0 1 N N R 9.299 9.996 72.685 3.434 -6.142 9.602 CA REZ 13 REZ CB CB C 0 1 N N N 10.539 10.829 72.373 4.443 -5.075 9.213 CB REZ 14 REZ C C C 0 1 N N N 9.630 8.966 73.746 4.067 -7.507 9.684 C REZ 15 REZ O O O 0 1 N N N 9.752 7.764 73.477 4.219 -8.290 8.757 O REZ 16 REZ OXT OXT O 0 1 N N N 9.757 9.546 74.920 4.483 -7.764 10.952 OXT REZ 17 REZ HA11 1HA1 H 0 0 N N N 7.251 8.247 69.660 0.075 -6.821 7.523 HA11 REZ 18 REZ HA12 2HA1 H 0 0 N N N 6.364 9.617 69.228 0.851 -5.561 6.554 HA12 REZ 19 REZ HB11 1HB1 H 0 0 N N N 9.448 9.499 68.811 -0.785 -3.880 7.500 HB11 REZ 20 REZ HB12 2HB1 H 0 0 N N N 8.439 10.748 68.233 -1.509 -5.168 8.462 HB12 REZ 21 REZ HG11 1HG1 H 0 0 N N N 7.131 8.929 66.804 -2.169 -6.392 6.421 HG11 REZ 22 REZ HG12 2HG1 H 0 0 N N N 8.257 7.777 67.304 -1.410 -5.168 5.402 HG12 REZ 23 REZ HD11 1HD1 H 0 0 N N N 10.191 9.475 66.514 -3.731 -4.679 7.343 HD11 REZ 24 REZ HD12 2HD1 H 0 0 N N N 8.957 10.437 65.828 -2.938 -3.426 6.401 HD12 REZ 25 REZ HE1 HE1 H 0 1 N N N 8.221 8.546 64.302 -5.056 -4.085 5.338 HE1 REZ 26 REZ HZ11 1HZ1 H 0 0 N N N 11.148 9.167 64.302 -4.152 -4.626 3.118 HZ11 REZ 27 REZ HZ12 2HZ1 H 0 0 N N N 10.261 8.512 63.019 -2.610 -4.320 3.882 HZ12 REZ 28 REZ HH1 HH1 H 0 1 N N N 10.914 5.876 65.655 -5.729 -7.396 6.405 HH1 REZ 29 REZ H H H 0 1 N N N 9.147 8.559 71.044 2.531 -6.822 7.802 H REZ 30 REZ HA HA H 0 1 N N N 8.486 10.633 73.104 2.960 -5.912 10.562 HA REZ 31 REZ HBC1 1HBC H 0 0 N N N 10.345 11.599 71.590 4.141 -4.561 8.295 HBC1 REZ 32 REZ HBC2 2HBC H 0 0 N N N 11.316 10.243 71.829 4.544 -4.324 10.004 HBC2 REZ 33 REZ HBC3 3HBC H 0 0 N N N 10.929 11.275 73.318 5.434 -5.509 9.037 HBC3 REZ 34 REZ HOT HOT H 0 1 N N N 9.964 8.900 75.585 4.912 -8.643 11.025 HOT REZ 35 # 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 REZ CA1 CB1 SING N N 1 REZ CA1 C1 SING N N 2 REZ CA1 HA11 SING N N 3 REZ CA1 HA12 SING N N 4 REZ CB1 CG1 SING N N 5 REZ CB1 HB11 SING N N 6 REZ CB1 HB12 SING N N 7 REZ CG1 CD1 SING N N 8 REZ CG1 HG11 SING N N 9 REZ CG1 HG12 SING N N 10 REZ CD1 CE1 SING N N 11 REZ CD1 HD11 SING N N 12 REZ CD1 HD12 SING N N 13 REZ CE1 NZ1 SING N N 14 REZ CE1 CZ1 SING N N 15 REZ CE1 HE1 SING N N 16 REZ NZ1 HZ11 SING N N 17 REZ NZ1 HZ12 SING N N 18 REZ CZ1 OH1 SING N N 19 REZ CZ1 OH2 DOUB N N 20 REZ OH1 HH1 SING N N 21 REZ C1 O1 DOUB N N 22 REZ C1 N SING N N 23 REZ N CA SING N N 24 REZ N H SING N N 25 REZ CA CB SING N N 26 REZ CA C SING N N 27 REZ CA HA SING N N 28 REZ CB HBC1 SING N N 29 REZ CB HBC2 SING N N 30 REZ CB HBC3 SING N N 31 REZ C O DOUB N N 32 REZ C OXT SING N N 33 REZ OXT HOT SING N N 34 # 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 REZ SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)CCCCC(N)C(=O)O)C" REZ SMILES_CANONICAL CACTVS 3.341 "C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)C(O)=O" REZ SMILES CACTVS 3.341 "C[CH](NC(=O)CCCC[CH](N)C(O)=O)C(O)=O" REZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N" REZ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)CCCCC(C(=O)O)N" REZ InChI InChI 1.03 "InChI=1S/C10H18N2O5/c1-6(9(14)15)12-8(13)5-3-2-4-7(11)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m1/s1" REZ InChIKey InChI 1.03 GMHVWLJCMCGBKZ-RNFRBKRXSA-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 REZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-amino-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid" REZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-7-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-7-oxo-heptanoic 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 REZ "Create component" 2006-11-15 RCSB REZ "Modify descriptor" 2011-06-04 RCSB #