data_LTA # _chem_comp.id LTA _chem_comp.name "4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "STATINE ANALOGUE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 218.293 _chem_comp.one_letter_code X _chem_comp.three_letter_code LTA _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 1APT _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 LTA N N N 0 1 N N N Y Y N 22.103 9.879 20.933 -1.496 0.908 -0.861 N LTA 1 LTA CA CA C 0 1 N N S N N N 23.550 10.215 20.947 -0.564 -0.226 -0.826 CA LTA 2 LTA CB CB C 0 1 N N N N N N 24.217 9.842 19.633 0.360 -0.165 -2.044 CB LTA 3 LTA CG CG C 0 1 N N N N N N 24.057 8.495 19.047 -0.476 -0.231 -3.323 CG LTA 4 LTA CD CD C 0 1 N N N N N N 24.459 7.284 19.878 0.448 -0.169 -4.541 CD LTA 5 LTA CE CE C 0 1 N N N N N N 24.338 6.055 18.911 -0.388 -0.235 -5.820 CE LTA 6 LTA NZ NZ N 0 1 N N N N N N 24.252 4.930 19.891 0.499 -0.175 -6.989 NZ LTA 7 LTA C C C 0 1 N N S N N N 23.736 11.739 21.120 0.272 -0.160 0.452 C LTA 8 LTA O O O 0 1 N N N N N N 23.220 12.470 20.180 1.010 1.062 0.476 O LTA 9 LTA C2 C2 C 0 1 N N N N N N 23.080 12.076 22.426 -0.652 -0.222 1.670 C2 LTA 10 LTA C1 C1 C 0 1 N N N N N N 23.994 12.299 23.603 0.171 -0.157 2.930 C1 LTA 11 LTA O1 O1 O 0 1 N N N N N N 24.452 11.240 24.133 1.374 -0.070 2.861 O1 LTA 12 LTA O2 O2 O 0 1 N N N N N N 23.436 13.369 24.219 -0.431 -0.196 4.129 O2 LTA 13 LTA C9 C9 C 0 1 N N N N N N 22.279 13.205 25.168 0.362 -0.133 5.343 C9 LTA 14 LTA C10 C10 C 0 1 N N N N N N 21.665 14.556 25.501 -0.561 -0.195 6.560 C10 LTA 15 LTA H 1HN H 0 1 N N N Y Y N 21.655 10.129 21.814 -1.950 0.883 -1.762 H LTA 16 LTA H2 2HN H 0 1 N Y N Y Y N 21.948 8.897 20.700 -0.934 1.745 -0.843 H2 LTA 17 LTA HA HA H 0 1 N N N N N N 24.008 9.646 21.789 -1.127 -1.160 -0.845 HA LTA 18 LTA HB2 1HB H 0 1 N N N N N N 23.909 10.590 18.865 0.923 0.768 -2.025 HB2 LTA 19 LTA HB3 2HB H 0 1 N N N N N N 25.308 10.048 19.730 1.051 -1.007 -2.018 HB3 LTA 20 LTA HG2 1HG H 0 1 N N N N N N 23.000 8.369 18.713 -1.039 -1.164 -3.341 HG2 LTA 21 LTA HG3 2HG H 0 1 N N N N N N 24.596 8.459 18.072 -1.168 0.611 -3.349 HG3 LTA 22 LTA HD2 1HD H 0 1 N N N N N N 25.461 7.381 20.356 1.011 0.763 -4.522 HD2 LTA 23 LTA HD3 2HD H 0 1 N N N N N N 23.873 7.172 20.820 1.139 -1.011 -4.515 HD3 LTA 24 LTA HE2 1HE H 0 1 N N N N N N 23.507 6.108 18.168 -0.951 -1.168 -5.838 HE2 LTA 25 LTA HE3 2HE H 0 1 N N N N N N 25.145 5.964 18.147 -1.080 0.606 -5.846 HE3 LTA 26 LTA HZ1 1HZ H 0 1 N N N N N N 24.173 4.130 19.262 -0.092 -0.222 -7.805 HZ1 LTA 27 LTA HZ2 2HZ H 0 1 N N N N N N 23.513 5.012 20.589 0.919 0.741 -6.988 HZ2 LTA 28 LTA HC H H 0 1 N N N N N N 24.827 11.965 21.080 0.963 -1.003 0.478 HC LTA 29 LTA HO HO H 0 1 N N N N N N 23.334 13.407 20.286 0.362 1.780 0.452 HO LTA 30 LTA H21 1H2 H 0 1 N N N N N N 22.416 12.962 22.294 -1.215 -1.155 1.652 H21 LTA 31 LTA H22 2H2 H 0 1 N N N N N N 22.327 11.293 22.679 -1.343 0.619 1.644 H22 LTA 32 LTA H91 1H9 H 0 1 N N N N N N 21.518 12.490 24.774 0.925 0.799 5.361 H91 LTA 33 LTA H92 2H9 H 0 1 N N N N N N 22.573 12.646 26.086 1.054 -0.975 5.369 H92 LTA 34 LTA H101 1H10 H 0 0 N N N N N N 20.808 14.434 26.203 0.034 -0.148 7.472 H101 LTA 35 LTA H102 2H10 H 0 0 N N N N N N 22.425 15.270 25.894 -1.253 0.646 6.535 H102 LTA 36 LTA H103 3H10 H 0 0 N N N N N N 21.370 15.114 24.582 -1.124 -1.128 6.542 H103 LTA 37 # 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 LTA N CA SING N N 1 LTA N H SING N N 2 LTA N H2 SING N N 3 LTA CA CB SING N N 4 LTA CA C SING N N 5 LTA CA HA SING N N 6 LTA CB CG SING N N 7 LTA CB HB2 SING N N 8 LTA CB HB3 SING N N 9 LTA CG CD SING N N 10 LTA CG HG2 SING N N 11 LTA CG HG3 SING N N 12 LTA CD CE SING N N 13 LTA CD HD2 SING N N 14 LTA CD HD3 SING N N 15 LTA CE NZ SING N N 16 LTA CE HE2 SING N N 17 LTA CE HE3 SING N N 18 LTA NZ HZ1 SING N N 19 LTA NZ HZ2 SING N N 20 LTA C O SING N N 21 LTA C C2 SING N N 22 LTA C HC SING N N 23 LTA O HO SING N N 24 LTA C2 C1 SING N N 25 LTA C2 H21 SING N N 26 LTA C2 H22 SING N N 27 LTA C1 O1 DOUB N N 28 LTA C1 O2 SING N N 29 LTA O2 C9 SING N N 30 LTA C9 C10 SING N N 31 LTA C9 H91 SING N N 32 LTA C9 H92 SING N N 33 LTA C10 H101 SING N N 34 LTA C10 H102 SING N N 35 LTA C10 H103 SING N N 36 # 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 LTA SMILES ACDLabs 10.04 "O=C(OCC)CC(O)C(N)CCCCN" LTA SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)C[C@H](O)[C@@H](N)CCCCN" LTA SMILES CACTVS 3.341 "CCOC(=O)C[CH](O)[CH](N)CCCCN" LTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C[C@@H]([C@H](CCCCN)N)O" LTA SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CC(C(CCCCN)N)O" LTA InChI InChI 1.03 "InChI=1S/C10H22N2O3/c1-2-15-10(14)7-9(13)8(12)5-3-4-6-11/h8-9,13H,2-7,11-12H2,1H3/t8-,9-/m0/s1" LTA InChIKey InChI 1.03 YWYXVAACIALMCZ-IUCAKERBSA-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 LTA "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl (3S,4S)-4,8-diamino-3-hydroxyoctanoate" LTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (3S,4S)-4,8-diamino-3-hydroxy-octanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTA "Create component" 1999-07-08 RCSB LTA "Modify descriptor" 2011-06-04 RCSB LTA "Modify synonyms" 2020-06-05 PDBE LTA "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LTA _pdbx_chem_comp_synonyms.name "STATINE ANALOGUE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #