data_ALV # _chem_comp.id ALV _chem_comp.name "(2S)-2-aminopropane-1,1-diol" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-07 _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 91.109 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALV _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 3PRK _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 ALV C C C 0 1 N N N Y N Y -19.854 16.767 10.016 -0.655 -0.007 0.337 C ALV 1 ALV N N N 0 1 N N N Y Y N -20.960 18.567 11.249 1.482 1.170 0.126 N ALV 2 ALV O O O 0 1 N N N Y N Y -19.771 15.412 9.922 -1.393 -1.149 -0.103 O ALV 3 ALV CA CA C 0 1 N N S Y N N -20.892 17.131 11.064 0.724 -0.004 -0.326 CA ALV 4 ALV CB CB C 0 1 N N N N N N -22.247 16.564 10.664 1.478 -1.278 0.060 CB ALV 5 ALV OXT OXT O 0 1 N Y N Y N Y -18.477 17.367 10.393 -1.359 1.183 -0.024 OXT ALV 6 ALV H HN H 0 1 N N N Y Y N -21.648 18.782 11.942 2.398 1.195 -0.298 H ALV 7 ALV H2 HNA H 0 1 N Y N Y Y N -20.068 18.907 11.548 0.975 2.022 -0.059 H2 ALV 8 ALV HO HO H 0 1 N N N Y N Y -20.621 15.057 9.691 -2.279 -1.215 0.278 HO ALV 9 ALV HA HA H 0 1 N N N Y N N -20.596 16.689 12.027 0.607 0.035 -1.409 HA ALV 10 ALV HB1 HB H 0 1 N N N N N N -22.995 16.830 11.425 0.915 -2.149 -0.276 HB1 ALV 11 ALV HB2 HBA H 0 1 N N N N N N -22.547 16.983 9.692 2.461 -1.276 -0.412 HB2 ALV 12 ALV HB3 HBB H 0 1 N N N N N N -22.177 15.469 10.585 1.596 -1.316 1.143 HB3 ALV 13 ALV HXT HXT H 0 1 N Y N Y N Y -18.549 18.312 10.455 -1.500 1.284 -0.975 HXT ALV 14 ALV H1 H H 0 1 N N N Y N Y -20.155 17.182 9.043 -0.537 -0.045 1.420 H1 ALV 15 # 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 ALV O C SING N N 1 ALV C OXT SING N N 2 ALV C CA SING N N 3 ALV CA N SING N N 4 ALV N H SING N N 5 ALV N H2 SING N N 6 ALV O HO SING N N 7 ALV CB CA SING N N 8 ALV CA HA SING N N 9 ALV CB HB1 SING N N 10 ALV CB HB2 SING N N 11 ALV CB HB3 SING N N 12 ALV OXT HXT SING N N 13 ALV C H1 SING N N 14 # 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 ALV SMILES ACDLabs 12.01 "OC(O)C(N)C" ALV SMILES_CANONICAL CACTVS 3.370 "C[C@H](N)C(O)O" ALV SMILES CACTVS 3.370 "C[CH](N)C(O)O" ALV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C(O)O)N" ALV SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(O)O)N" ALV InChI InChI 1.03 "InChI=1S/C3H9NO2/c1-2(4)3(5)6/h2-3,5-6H,4H2,1H3/t2-/m0/s1" ALV InChIKey InChI 1.03 QEKPBYCXURULNE-REOHCLBHSA-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 ALV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-aminopropane-1,1-diol" ALV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanylpropane-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 ALV "Create component" 2010-10-07 RCSB ALV "Other modification" 2011-01-21 RCSB ALV "Modify descriptor" 2011-06-04 RCSB ALV "Modify backbone" 2023-11-03 PDBE #