data_LOL # _chem_comp.id LOL _chem_comp.name "(2S)-2-amino-4-methylpentane-1,1-diol" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N O2" _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 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 133.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FKN _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 LOL CD1 CD1 C 0 1 N N N 37.559 36.089 44.390 -3.184 -0.357 -0.798 CD1 LOL 1 LOL CD2 CD2 C 0 1 N N N 36.198 38.061 43.571 -2.134 -0.223 1.465 CD2 LOL 2 LOL CG CG C 0 1 N N N 37.328 37.049 43.225 -2.013 0.215 0.004 CG LOL 3 LOL CB CB C 0 1 N N N 38.649 37.789 42.858 -0.696 -0.302 -0.576 CB LOL 4 LOL N N N 0 1 N N N 38.312 37.085 40.546 0.459 1.819 -0.172 N LOL 5 LOL CA CA C 0 1 N N S 38.614 38.237 41.383 0.476 0.382 0.131 CA LOL 6 LOL C C C 0 1 N N N 39.905 38.984 40.962 1.792 -0.226 -0.358 C LOL 7 LOL O O O 0 1 N N N 41.066 38.168 41.137 2.887 0.413 0.303 O LOL 8 LOL OXT OXT O 0 1 N Y N ? ? ? 1.809 -1.625 -0.063 OXT LOL 9 LOL HD11 HD11 H 0 0 N N N 38.360 35.381 44.129 -3.099 -0.043 -1.838 HD11 LOL 10 LOL HD12 HD12 H 0 0 N N N 37.851 36.660 45.283 -3.163 -1.446 -0.744 HD12 LOL 11 LOL HD13 HD13 H 0 0 N N N 36.632 35.534 44.597 -4.122 0.009 -0.383 HD13 LOL 12 LOL HD21 HD21 H 0 0 N N N 36.044 38.744 42.723 -2.115 -1.311 1.521 HD21 LOL 13 LOL HD22 HD22 H 0 0 N N N 35.266 37.514 43.774 -1.300 0.185 2.037 HD22 LOL 14 LOL HD23 HD23 H 0 0 N N N 36.485 38.640 44.461 -3.073 0.146 1.879 HD23 LOL 15 LOL HG HG H 0 1 N N N 37.009 36.468 42.348 -2.033 1.304 -0.052 HG LOL 16 LOL HB3 HB1 H 0 1 N N N 38.761 38.673 43.503 -0.631 -1.380 -0.426 HB3 LOL 17 LOL HB2 HB2 H 0 1 N N N 39.500 37.109 43.010 -0.656 -0.080 -1.642 HB2 LOL 18 LOL H HN1 H 0 1 N N N 38.287 37.367 39.587 0.449 1.979 -1.168 H LOL 19 LOL H2 HN2 H 0 1 N Y N 39.018 36.388 40.671 -0.323 2.274 0.276 H2 LOL 20 LOL HA HA H 0 1 N N N 37.813 38.978 41.247 0.386 0.236 1.207 HA LOL 21 LOL HC H H 0 1 N N N 40.284 40.009 41.087 1.882 -0.081 -1.434 HC LOL 22 LOL HO HO H 0 1 N N N 41.838 38.654 40.871 3.755 0.076 0.041 HO LOL 23 LOL HXT HXT H 0 1 N Y N 0.791 0.458 -0.258 1.732 -1.829 0.879 HXT LOL 24 # 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 LOL CD1 CG SING N N 1 LOL CD1 HD11 SING N N 2 LOL CD1 HD12 SING N N 3 LOL CD1 HD13 SING N N 4 LOL CD2 CG SING N N 5 LOL CD2 HD21 SING N N 6 LOL CD2 HD22 SING N N 7 LOL CD2 HD23 SING N N 8 LOL CG CB SING N N 9 LOL CG HG SING N N 10 LOL CB CA SING N N 11 LOL CB HB3 SING N N 12 LOL CB HB2 SING N N 13 LOL N CA SING N N 14 LOL N H SING N N 15 LOL N H2 SING N N 16 LOL CA C SING N N 17 LOL CA HA SING N N 18 LOL C O SING N N 19 LOL C OXT SING N N 20 LOL C HC SING N N 21 LOL O HO SING N N 22 LOL OXT HXT SING N N 23 # 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 LOL SMILES ACDLabs 12.01 "OC(O)C(N)CC(C)C" LOL InChI InChI 1.03 "InChI=1S/C6H15NO2/c1-4(2)3-5(7)6(8)9/h4-6,8-9H,3,7H2,1-2H3/t5-/m0/s1" LOL InChIKey InChI 1.03 MUGBTWHZSATDPU-YFKPBYRVSA-N LOL SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](N)C(O)O" LOL SMILES CACTVS 3.370 "CC(C)C[CH](N)C(O)O" LOL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)C[C@@H](C(O)O)N" LOL SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)CC(C(O)O)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 LOL "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-methylpentane-1,1-diol" LOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-4-methyl-pentane-1,1-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LOL "Create component" 1999-07-08 PDBJ LOL "Modify descriptor" 2011-06-04 RCSB LOL "Modify name" 2011-07-08 RCSB LOL "Obsolete component" 2011-08-06 RCSB #