data_EKE # _chem_comp.id EKE _chem_comp.name "(4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "EPISULFIDE METHYLGLUTAMATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-14 _chem_comp.pdbx_modified_date 2011-08-06 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKE _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 2HAL _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 EKE N N N 0 1 N N N -5.752 -3.191 35.370 1.217 -1.805 0.395 N EKE 1 EKE CA CA C 0 1 N N S -6.261 -1.882 35.757 1.150 -0.470 -0.213 CA EKE 2 EKE CB CB C 0 1 N N N -6.534 -1.827 37.263 -0.162 0.208 0.187 CB EKE 3 EKE CG CG C 0 1 N N N -7.801 -2.551 37.720 -1.339 -0.567 -0.408 CG EKE 4 EKE CD CD C 0 1 N N N -7.998 -2.517 39.230 -2.631 0.101 -0.014 CD EKE 5 EKE OE1 OE1 O 0 1 N N N -7.061 -2.112 39.958 -2.612 1.094 0.673 OE1 EKE 6 EKE OE2 OE2 O 0 1 N N N -9.096 -2.904 39.690 -3.802 -0.409 -0.426 OE2 EKE 7 EKE C C C 0 1 N N R -5.278 -0.783 35.350 2.330 0.373 0.277 C EKE 8 EKE O O O 0 1 N N N -5.943 0.403 35.143 2.265 1.672 -0.315 O EKE 9 EKE CMK CMK C 0 1 N N N -5.130 -0.605 33.841 3.642 -0.305 -0.124 CMK EKE 10 EKE HN1 1HN H 0 1 N N N -4.871 -3.350 35.814 2.135 -2.171 0.192 HN1 EKE 11 EKE HN2 2HN H 0 1 N N N -5.635 -3.224 34.377 1.172 -1.672 1.394 HN2 EKE 12 EKE HA HA H 0 1 N N N -7.211 -1.714 35.230 1.195 -0.562 -1.298 HA EKE 13 EKE HB1 1HB H 0 1 N N N -6.677 -0.765 37.513 -0.247 0.220 1.274 HB1 EKE 14 EKE HB2 2HB H 0 1 N N N -5.680 -2.296 37.774 -0.172 1.231 -0.189 HB2 EKE 15 EKE HG1 1HG H 0 1 N N N -7.703 -3.606 37.424 -1.253 -0.579 -1.495 HG1 EKE 16 EKE HG2 2HG H 0 1 N N N -8.666 -2.063 37.248 -1.328 -1.590 -0.032 HG2 EKE 17 EKE HOE2 HOE2 H 0 0 N N N -9.084 -2.836 40.638 -4.632 0.020 -0.173 HOE2 EKE 18 EKE H H H 0 1 N N N -4.454 -0.991 36.049 2.285 0.465 1.362 H EKE 19 EKE HO HO H 0 1 N N N -6.096 0.830 35.977 2.308 1.546 -1.273 HO EKE 20 EKE HMK1 1HMK H 0 0 N N N -5.989 -1.067 33.332 4.482 0.296 0.225 HMK1 EKE 21 EKE HMK2 2HMK H 0 0 N N N -4.201 -1.087 33.504 3.691 -1.296 0.327 HMK2 EKE 22 EKE HMK3 3HMK H 0 0 N N N -5.094 0.468 33.600 3.687 -0.397 -1.209 HMK3 EKE 23 # 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 EKE N CA SING N N 1 EKE N HN1 SING N N 2 EKE N HN2 SING N N 3 EKE CA CB SING N N 4 EKE CA C SING N N 5 EKE CA HA SING N N 6 EKE CB CG SING N N 7 EKE CB HB1 SING N N 8 EKE CB HB2 SING N N 9 EKE CG CD SING N N 10 EKE CG HG1 SING N N 11 EKE CG HG2 SING N N 12 EKE CD OE1 DOUB N N 13 EKE CD OE2 SING N N 14 EKE OE2 HOE2 SING N N 15 EKE C O SING N N 16 EKE C CMK SING N N 17 EKE C H SING N N 18 EKE O HO SING N N 19 EKE CMK HMK1 SING N N 20 EKE CMK HMK2 SING N N 21 EKE CMK HMK3 SING N N 22 # 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 EKE SMILES ACDLabs 10.04 "O=C(O)CCC(N)C(O)C" EKE SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@@H](N)CCC(O)=O" EKE SMILES CACTVS 3.341 "C[CH](O)[CH](N)CCC(O)=O" EKE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@H](CCC(=O)O)N)O" EKE SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(CCC(=O)O)N)O" EKE InChI InChI 1.03 "InChI=1S/C6H13NO3/c1-4(8)5(7)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1" EKE InChIKey InChI 1.03 KQVZQZMTPOUJTI-UHNVWZDZSA-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 EKE "SYSTEMATIC NAME" ACDLabs 10.04 "(4S,5R)-4-amino-5-hydroxyhexanoic acid" EKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R)-4-amino-5-hydroxy-hexanoic 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 EKE "Create component" 2006-06-14 RCSB EKE "Modify descriptor" 2011-06-04 RCSB EKE "Obsolete component" 2011-08-06 RCSB #