data_LLH # _chem_comp.id LLH _chem_comp.name "(2R,3S,4R)-2,3,4-TRIHYDROXY-5-(HYDROXYAMINO)-5-OXOPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-01 _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 195.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 PDBJ # 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 LLH O5A O5A O 0 1 N N N 60.542 194.353 51.869 -3.468 -0.834 -0.467 O5A LLH 1 LLH C5 C5 C 0 1 N N N 60.261 193.252 52.370 -2.759 -0.264 0.327 C5 LLH 2 LLH O5B O5B O 0 1 N N N 61.097 192.328 52.591 -2.959 -0.428 1.645 O5B LLH 3 LLH C4 C4 C 0 1 N N R 58.798 192.991 52.756 -1.645 0.626 -0.160 C4 LLH 4 LLH O4 O4 O 0 1 N N N 57.942 193.957 52.126 -1.703 0.726 -1.584 O4 LLH 5 LLH C3 C3 C 0 1 N N S 58.669 193.025 54.300 -0.297 0.031 0.255 C3 LLH 6 LLH O3 O3 O 0 1 N N N 59.135 194.286 54.824 -0.203 -1.313 -0.222 O3 LLH 7 LLH C2 C2 C 0 1 N N R 57.219 192.810 54.822 0.836 0.866 -0.346 C2 LLH 8 LLH O2 O2 O 0 1 N N N 56.855 191.486 54.395 0.741 2.210 0.131 O2 LLH 9 LLH C1 C1 C 0 1 N N N 57.053 192.909 56.370 2.162 0.280 0.063 C1 LLH 10 LLH O1 O1 O 0 1 N N N 57.771 192.278 57.139 2.911 0.913 0.776 O1 LLH 11 LLH N N N 0 1 N N N 56.082 193.734 56.819 2.516 -0.949 -0.364 N LLH 12 LLH ON ON O 0 1 N N N 55.388 193.482 57.998 3.763 -1.500 0.020 ON LLH 13 LLH HO5B HO5B H 0 0 N N N 61.961 192.610 52.315 -3.683 -1.012 1.909 HO5B LLH 14 LLH H4 H4 H 0 1 N N N 58.484 191.997 52.404 -1.754 1.618 0.278 H4 LLH 15 LLH HO4 HO4 H 0 1 N N N 57.753 194.659 52.737 -1.612 -0.121 -2.042 HO4 LLH 16 LLH H3 H3 H 0 1 N N N 59.287 192.185 54.650 -0.217 0.037 1.342 H3 LLH 17 LLH HO3 HO3 H 0 1 N N N 59.237 194.220 55.766 -0.267 -1.394 -1.184 HO3 LLH 18 LLH H2 H2 H 0 1 N N N 56.581 193.611 54.421 0.755 0.860 -1.433 H2 LLH 19 LLH HO2 HO2 H 0 1 N N N 56.775 191.469 53.449 0.805 2.291 1.093 HO2 LLH 20 LLH HN HN H 0 1 N N N 55.855 194.550 56.288 1.917 -1.455 -0.935 HN LLH 21 LLH HON HON H 0 1 N N N 56.002 193.425 58.721 3.928 -2.384 -0.335 HON LLH 22 # 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 LLH O5A C5 DOUB N N 1 LLH C5 O5B SING N N 2 LLH C5 C4 SING N N 3 LLH O5B HO5B SING N N 4 LLH C4 O4 SING N N 5 LLH C4 C3 SING N N 6 LLH C4 H4 SING N N 7 LLH O4 HO4 SING N N 8 LLH C3 C2 SING N N 9 LLH C3 O3 SING N N 10 LLH C3 H3 SING N N 11 LLH O3 HO3 SING N N 12 LLH C2 O2 SING N N 13 LLH C2 C1 SING N N 14 LLH C2 H2 SING N N 15 LLH O2 HO2 SING N N 16 LLH C1 N SING N N 17 LLH C1 O1 DOUB N N 18 LLH N ON SING N N 19 LLH N HN SING N N 20 LLH ON HON SING N N 21 # 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 LLH SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)C(O)C(=O)NO" LLH SMILES_CANONICAL CACTVS 3.341 "ONC(=O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O" LLH SMILES CACTVS 3.341 "ONC(=O)[CH](O)[CH](O)[CH](O)C(O)=O" LLH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@H]([C@H](C(=O)NO)O)([C@H](C(=O)O)O)O" LLH SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)NO)O)(C(C(=O)O)O)O" LLH InChI InChI 1.03 "InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/t1-,2+,3+/m0/s1" LLH InChIKey InChI 1.03 DMGBHBFPSRKPBV-ZVHKOUPVSA-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 LLH "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentanoic acid (non-preferred name)" LLH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxo-pentanoic 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 LLH "Create component" 2007-05-01 PDBJ LLH "Modify descriptor" 2011-06-04 RCSB #