data_L3A # _chem_comp.id L3A _chem_comp.name "(2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-LEU-D-ALA PHOSPHINATE PSEUDODIPEPTIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 237.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3NEH _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 L3A P P P 0 1 N N N 22.458 -0.882 -19.403 -0.298 0.017 0.254 P L3A 1 L3A C1 C1 C 0 1 N N N 22.495 -2.768 -21.504 -2.898 -0.852 0.326 C1 L3A 2 L3A N1 N1 N 0 1 N N N 23.715 -0.628 -21.720 -1.151 -2.517 -0.086 N1 L3A 3 L3A C2 C2 C 0 1 N N R 22.545 -1.291 -21.179 -1.565 -1.137 -0.368 C2 L3A 4 L3A C4 C4 C 0 1 N N N 20.904 -1.440 -18.614 1.330 -0.445 -0.424 C4 L3A 5 L3A C5 C5 C 0 1 N N R 21.130 -2.268 -17.369 2.411 0.444 0.194 C5 L3A 6 L3A C6 C6 C 0 1 N N N 21.989 -1.618 -16.296 3.767 -0.159 -0.068 C6 L3A 7 L3A C7 C7 C 0 1 N N N 19.887 -2.931 -16.857 2.343 1.838 -0.431 C7 L3A 8 L3A C8 C8 C 0 1 N N N 21.448 -3.157 -22.571 -3.399 0.535 -0.080 C8 L3A 9 L3A O31 O31 O 0 1 N N N 22.672 0.621 -19.347 -0.254 -0.049 1.732 O31 L3A 10 L3A O32 O32 O 0 1 N N N 23.753 -1.674 -18.594 -0.664 1.516 -0.206 O32 L3A 11 L3A O61 O61 O 0 1 N N N 22.766 -2.453 -15.433 4.873 0.453 0.385 O61 L3A 12 L3A O62 O62 O 0 1 N N N 22.082 -0.382 -16.163 3.860 -1.193 -0.686 O62 L3A 13 L3A C81 C81 C 0 1 N N N 21.503 -2.195 -23.745 -3.724 0.543 -1.575 C81 L3A 14 L3A C82 C82 C 0 1 N N N 21.563 -4.612 -23.042 -4.660 0.876 0.717 C82 L3A 15 L3A H1 H1 H 0 1 N N N 23.485 -3.063 -21.882 -3.630 -1.604 0.030 H1 L3A 16 L3A H1A H1A H 0 1 N N N 22.248 -3.308 -20.578 -2.760 -0.886 1.407 H1A L3A 17 L3A HN1 HN1 H 0 1 N N N 23.793 -0.832 -22.696 -1.037 -2.665 0.906 HN1 L3A 18 L3A HN1A HN1A H 0 0 N N N 23.627 0.360 -21.592 -1.805 -3.178 -0.478 HN1A L3A 19 L3A H2 H2 H 0 1 N N N 21.630 -0.920 -21.664 -1.680 -1.004 -1.444 H2 L3A 20 L3A H4 H4 H 0 1 N N N 20.321 -0.550 -18.334 1.539 -1.489 -0.188 H4 L3A 21 L3A H4A H4A H 0 1 N N N 20.351 -2.054 -19.340 1.324 -0.312 -1.506 H4A L3A 22 L3A H5 H5 H 0 1 N N N 21.770 -3.093 -17.716 2.249 0.519 1.269 H5 L3A 23 L3A H7 H7 H 0 1 N N N 20.126 -3.513 -15.955 1.362 2.274 -0.242 H7 L3A 24 L3A H7A H7A H 0 1 N N N 19.138 -2.164 -16.611 3.114 2.472 0.009 H7A L3A 25 L3A H7B H7B H 0 1 N N N 19.485 -3.602 -17.630 2.506 1.763 -1.506 H7B L3A 26 L3A H8 H8 H 0 1 N N N 20.464 -3.078 -22.086 -2.626 1.276 0.127 H8 L3A 27 L3A H81 H81 H 0 1 N N N 20.752 -2.486 -24.494 -2.826 0.300 -2.143 H81 L3A 28 L3A H81A H81A H 0 0 N N N 21.292 -1.174 -23.393 -4.496 -0.198 -1.783 H81A L3A 29 L3A H81B H81B H 0 0 N N N 22.505 -2.227 -24.199 -4.081 1.531 -1.865 H81B L3A 30 L3A H82 H82 H 0 1 N N N 20.790 -4.816 -23.797 -4.428 0.871 1.782 H82 L3A 31 L3A H82A H82A H 0 0 N N N 22.558 -4.777 -23.482 -5.016 1.865 0.428 H82A L3A 32 L3A H82B H82B H 0 0 N N N 21.425 -5.287 -22.184 -5.432 0.136 0.510 H82B L3A 33 L3A H19 H19 H 0 1 N N N 24.363 -1.026 -18.262 -0.711 1.633 -1.165 H19 L3A 34 L3A H20 H20 H 0 1 N N N 23.276 -1.911 -14.842 5.720 0.029 0.192 H20 L3A 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 L3A P C2 SING N N 1 L3A P C4 SING N N 2 L3A P O31 DOUB N N 3 L3A P O32 SING N N 4 L3A C1 C2 SING N N 5 L3A C1 C8 SING N N 6 L3A C1 H1 SING N N 7 L3A C1 H1A SING N N 8 L3A N1 C2 SING N N 9 L3A N1 HN1 SING N N 10 L3A N1 HN1A SING N N 11 L3A C2 H2 SING N N 12 L3A C4 C5 SING N N 13 L3A C4 H4 SING N N 14 L3A C4 H4A SING N N 15 L3A C5 C6 SING N N 16 L3A C5 C7 SING N N 17 L3A C5 H5 SING N N 18 L3A C6 O61 SING N N 19 L3A C6 O62 DOUB N N 20 L3A C7 H7 SING N N 21 L3A C7 H7A SING N N 22 L3A C7 H7B SING N N 23 L3A C8 C81 SING N N 24 L3A C8 C82 SING N N 25 L3A C8 H8 SING N N 26 L3A C81 H81 SING N N 27 L3A C81 H81A SING N N 28 L3A C81 H81B SING N N 29 L3A C82 H82 SING N N 30 L3A C82 H82A SING N N 31 L3A C82 H82B SING N N 32 L3A O32 H19 SING N N 33 L3A O61 H20 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 L3A SMILES ACDLabs 12.01 "O=P(O)(C(N)CC(C)C)CC(C(=O)O)C" L3A SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](N)[P](O)(=O)C[C@H](C)C(O)=O" L3A SMILES CACTVS 3.370 "CC(C)C[CH](N)[P](O)(=O)C[CH](C)C(O)=O" L3A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@@H](CP(=O)([C@H](CC(C)C)N)O)C(=O)O" L3A SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)CC(N)P(=O)(CC(C)C(=O)O)O" L3A InChI InChI 1.03 "InChI=1S/C9H20NO4P/c1-6(2)4-8(10)15(13,14)5-7(3)9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1" L3A InChIKey InChI 1.03 PYHFMEIRRPJIRC-JGVFFNPUSA-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 L3A "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid" L3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-3-[[(1R)-1-azanyl-3-methyl-butyl]-oxidanyl-phosphoryl]-2-methyl-propanoic 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 L3A "Create component" 2010-06-18 RCSB L3A "Modify synonyms" 2011-05-27 RCSB L3A "Modify descriptor" 2011-06-04 RCSB L3A "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L3A _pdbx_chem_comp_synonyms.name "L-LEU-D-ALA PHOSPHINATE PSEUDODIPEPTIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##