data_LPL # _chem_comp.id LPL _chem_comp.name LEU-HYDROXYETHYLENE-LEU _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H27 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _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 245.358 _chem_comp.one_letter_code X _chem_comp.three_letter_code LPL _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 1SMR _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 LPL N N N 0 1 N N N Y Y N 44.803 88.662 -5.051 -1.809 -0.034 1.756 N LPL 1 LPL CA CA C 0 1 N N S Y N N 45.618 89.859 -5.216 -0.372 0.251 1.860 CA LPL 2 LPL CB CB C 0 1 N N N N N N 44.923 91.136 -4.839 0.197 -0.441 3.099 CB LPL 3 LPL CG CG C 0 1 N N N N N N 43.561 91.329 -5.613 -0.517 0.080 4.348 CG LPL 4 LPL CD1 CD1 C 0 1 N N N N N N 42.860 92.545 -4.914 0.052 -0.611 5.588 CD1 LPL 5 LPL CD2 CD2 C 0 1 N N N N N N 43.796 91.753 -7.031 -0.304 1.590 4.464 CD2 LPL 6 LPL CH CH C 0 1 N N S Y N N 47.035 89.710 -4.765 0.342 -0.270 0.611 CH LPL 7 LPL OH OH O 0 1 N N N N N N 47.178 89.791 -3.339 0.143 -1.681 0.503 OH LPL 8 LPL CM CM C 0 1 N N N Y N N 47.642 88.377 -5.230 -0.227 0.421 -0.628 CM LPL 9 LPL CA1 CA1 C 0 1 N N R Y N N 49.134 88.373 -5.060 0.486 -0.099 -1.876 CA1 LPL 10 LPL CB1 CB1 C 0 1 N N N N N N 49.687 86.964 -4.853 -0.082 0.592 -3.116 CB1 LPL 11 LPL CG1 CG1 C 0 1 N N N N N N 51.212 86.885 -4.707 -1.542 0.175 -3.308 CG1 LPL 12 LPL CD3 CD3 C 0 1 N N N N N N 51.751 87.336 -3.328 -2.137 0.933 -4.496 CD3 LPL 13 LPL CD4 CD4 C 0 1 N N N N N N 51.653 85.404 -4.860 -1.611 -1.329 -3.577 CD4 LPL 14 LPL C C C 0 1 N N N Y N Y 49.837 88.914 -6.298 1.961 0.193 -1.771 C LPL 15 LPL O O O 0 1 N N N Y N Y 49.600 88.574 -7.448 2.338 1.212 -1.243 O LPL 16 LPL OXT OXT O 0 1 N Y N Y N Y 50.725 89.842 -6.123 2.855 -0.678 -2.262 OXT LPL 17 LPL H 1HN H 0 1 N N N Y Y N 45.275 87.794 -5.307 -2.221 0.230 2.638 H LPL 18 LPL H2 2HN H 0 1 N Y N Y Y N 43.925 88.754 -5.562 -1.901 -1.036 1.682 H2 LPL 19 LPL HA HA H 0 1 N N N Y N N 45.740 89.976 -6.318 -0.220 1.327 1.942 HA LPL 20 LPL HB2 1HB H 0 1 N N N N N N 44.771 91.201 -3.736 1.263 -0.229 3.176 HB2 LPL 21 LPL HB3 2HB H 0 1 N N N N N N 45.593 92.015 -4.979 0.045 -1.517 3.017 HB3 LPL 22 LPL HG HG H 0 1 N N N N N N 42.979 90.377 -5.602 -1.583 -0.131 4.271 HG LPL 23 LPL HD11 1HD1 H 0 0 N N N N N N 41.897 92.681 -5.460 -0.456 -0.240 6.477 HD11 LPL 24 LPL HD12 2HD1 H 0 0 N N N N N N 42.738 92.422 -3.812 -0.099 -1.688 5.505 HD12 LPL 25 LPL HD13 3HD1 H 0 0 N N N N N N 43.489 93.464 -4.873 1.118 -0.400 5.665 HD13 LPL 26 LPL HD21 1HD2 H 0 0 N N N N N N 42.833 91.889 -7.577 0.762 1.802 4.541 HD21 LPL 27 LPL HD22 2HD2 H 0 0 N N N N N N 44.430 92.668 -7.084 -0.710 2.084 3.581 HD22 LPL 28 LPL HD23 3HD2 H 0 0 N N N N N N 44.472 91.044 -7.563 -0.813 1.962 5.354 HD23 LPL 29 LPL HH HH H 0 1 N N N Y N N 47.579 90.563 -5.232 1.408 -0.058 0.688 HH LPL 30 LPL HO HO H 0 1 N N N N N N 48.078 89.696 -3.052 -0.811 -1.824 0.437 HO LPL 31 LPL HM1 1HM H 0 1 N N N Y N N 47.168 87.508 -4.715 -1.294 0.210 -0.705 HM1 LPL 32 LPL HM2 2HM H 0 1 N N N Y N N 47.347 88.135 -6.278 -0.075 1.498 -0.545 HM2 LPL 33 LPL HA1 HA1 H 0 1 N N N Y N N 49.326 89.011 -4.166 0.335 -1.175 -1.959 HA1 LPL 34 LPL HB11 1HB1 H 0 0 N N N N N N 49.190 86.478 -3.980 -0.027 1.673 -2.987 HB11 LPL 35 LPL HB12 2HB1 H 0 0 N N N N N N 49.342 86.290 -5.671 0.496 0.302 -3.993 HB12 LPL 36 LPL HG1 HG1 H 0 1 N N N N N N 51.617 87.569 -5.488 -2.108 0.410 -2.407 HG1 LPL 37 LPL HD31 1HD3 H 0 0 N N N N N N 52.859 87.278 -3.221 -3.177 0.636 -4.633 HD31 LPL 38 LPL HD32 2HD3 H 0 0 N N N N N N 51.391 88.363 -3.088 -2.088 2.005 -4.305 HD32 LPL 39 LPL HD33 3HD3 H 0 0 N N N N N N 51.253 86.763 -2.511 -1.571 0.699 -5.398 HD33 LPL 40 LPL HD41 1HD4 H 0 0 N N N N N N 52.761 85.346 -4.753 -0.960 -1.578 -4.415 HD41 LPL 41 LPL HD42 2HD4 H 0 0 N N N N N N 51.121 84.726 -4.152 -1.286 -1.871 -2.689 HD42 LPL 42 LPL HD43 3HD4 H 0 0 N N N N N N 51.291 84.948 -5.811 -2.637 -1.608 -3.818 HD43 LPL 43 LPL HXT HXT H 0 1 N Y N Y N Y 51.163 90.179 -6.895 3.801 -0.524 -2.135 HXT LPL 44 # 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 LPL N CA SING N N 1 LPL N H SING N N 2 LPL N H2 SING N N 3 LPL CA CB SING N N 4 LPL CA CH SING N N 5 LPL CA HA SING N N 6 LPL CB CG SING N N 7 LPL CB HB2 SING N N 8 LPL CB HB3 SING N N 9 LPL CG CD1 SING N N 10 LPL CG CD2 SING N N 11 LPL CG HG SING N N 12 LPL CD1 HD11 SING N N 13 LPL CD1 HD12 SING N N 14 LPL CD1 HD13 SING N N 15 LPL CD2 HD21 SING N N 16 LPL CD2 HD22 SING N N 17 LPL CD2 HD23 SING N N 18 LPL CH OH SING N N 19 LPL CH CM SING N N 20 LPL CH HH SING N N 21 LPL OH HO SING N N 22 LPL CM CA1 SING N N 23 LPL CM HM1 SING N N 24 LPL CM HM2 SING N N 25 LPL CA1 CB1 SING N N 26 LPL CA1 C SING N N 27 LPL CA1 HA1 SING N N 28 LPL CB1 CG1 SING N N 29 LPL CB1 HB11 SING N N 30 LPL CB1 HB12 SING N N 31 LPL CG1 CD3 SING N N 32 LPL CG1 CD4 SING N N 33 LPL CG1 HG1 SING N N 34 LPL CD3 HD31 SING N N 35 LPL CD3 HD32 SING N N 36 LPL CD3 HD33 SING N N 37 LPL CD4 HD41 SING N N 38 LPL CD4 HD42 SING N N 39 LPL CD4 HD43 SING N N 40 LPL C O DOUB N N 41 LPL C OXT SING N N 42 LPL OXT HXT SING N N 43 # 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 LPL SMILES ACDLabs 10.04 "O=C(O)C(CC(C)C)CC(O)C(N)CC(C)C" LPL SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](N)[C@@H](O)C[C@@H](CC(C)C)C(O)=O" LPL SMILES CACTVS 3.341 "CC(C)C[CH](N)[CH](O)C[CH](CC(C)C)C(O)=O" LPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](C[C@@H]([C@H](CC(C)C)N)O)C(=O)O" LPL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CC(C(CC(C)C)N)O)C(=O)O" LPL InChI InChI 1.03 "InChI=1S/C13H27NO3/c1-8(2)5-10(13(16)17)7-12(15)11(14)6-9(3)4/h8-12,15H,5-7,14H2,1-4H3,(H,16,17)/t10-,11+,12+/m1/s1" LPL InChIKey InChI 1.03 VQUMYZBNWKMCTB-WOPDTQHZSA-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 LPL "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S,5S)-5-amino-4-hydroxy-7-methyl-2-(2-methylpropyl)octanoic acid" LPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5S)-5-amino-4-hydroxy-7-methyl-2-(2-methylpropyl)octanoic 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 LPL "Create component" 1999-07-08 RCSB LPL "Modify descriptor" 2011-06-04 RCSB LPL "Modify backbone" 2023-11-03 PDBE #