data_9VD
# 
_chem_comp.id                                    9VD 
_chem_comp.name                                  "(2S,3S)-2-amino-3-hydroxybutanal" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-13 
_chem_comp.pdbx_modified_date                    2017-08-25 
_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                        103.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        5W4K 
_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        ? 
_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 
9VD CDF C1 C 0 1 N N N 64.588 -60.777 -15.215 -1.339 -0.743 -0.179 CDF 9VD 1  
9VD ODK O1 O 0 1 N N N 63.599 -60.042 -15.146 -2.386 -0.366 0.290  ODK 9VD 2  
9VD CDE C2 C 0 1 N N S 65.395 -60.925 -16.518 -0.236 0.248  -0.452 CDE 9VD 3  
9VD CDR C3 C 0 1 N N S 64.905 -62.166 -17.288 1.004  -0.133 0.358  CDR 9VD 4  
9VD CDS C4 C 0 1 N N N 65.872 -63.339 -17.074 2.123  0.872  0.081  CDS 9VD 5  
9VD ODT O2 O 0 1 N N N 64.783 -61.871 -18.691 1.436  -1.442 -0.019 ODT 9VD 6  
9VD NDD N1 N 0 1 N N N 66.837 -61.058 -16.230 -0.680 1.594  -0.065 NDD 9VD 7  
9VD H1  H1 H 0 1 N N N 64.895 -61.330 -14.340 -1.191 -1.790 -0.398 H1  9VD 8  
9VD H2  H2 H 0 1 N N N 65.225 -60.034 -17.141 0.006  0.237  -1.515 H2  9VD 9  
9VD H3  H3 H 0 1 N N N 63.922 -62.453 -16.886 0.761  -0.123 1.421  H3  9VD 10 
9VD H4  H4 H 0 1 N N N 65.511 -64.218 -17.628 1.794  1.871  0.368  H4  9VD 11 
9VD H5  H5 H 0 1 N N N 66.872 -63.061 -17.438 3.007  0.600  0.658  H5  9VD 12 
9VD H6  H6 H 0 1 N N N 65.926 -63.579 -16.002 2.366  0.862  -0.982 H6  9VD 13 
9VD H7  H7 H 0 1 N N N 64.480 -62.644 -19.153 1.669  -1.526 -0.954 H7  9VD 14 
9VD H8  H8 H 0 1 N N N 67.341 -61.153 -17.088 -1.459 1.895  -0.631 H8  9VD 15 
9VD H9  H9 H 0 1 N Y N 67.156 -60.244 -15.744 -0.911 1.630  0.917  H9  9VD 16 
# 
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 
9VD CDF ODK DOUB N N 1  
9VD CDF CDE SING N N 2  
9VD CDE CDR SING N N 3  
9VD CDE NDD SING N N 4  
9VD CDR ODT SING N N 5  
9VD CDR CDS SING N N 6  
9VD CDF H1  SING N N 7  
9VD CDE H2  SING N N 8  
9VD CDR H3  SING N N 9  
9VD CDS H4  SING N N 10 
9VD CDS H5  SING N N 11 
9VD CDS H6  SING N N 12 
9VD ODT H7  SING N N 13 
9VD NDD H8  SING N N 14 
9VD NDD H9  SING N N 15 
# 
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 
9VD SMILES           ACDLabs              12.01 "C(=O)C(C(O)C)N"                                               
9VD InChI            InChI                1.03  "InChI=1S/C4H9NO2/c1-3(7)4(5)2-6/h2-4,7H,5H2,1H3/t3-,4+/m0/s1" 
9VD InChIKey         InChI                1.03  ORDNBIQZKXYGTM-IUYQGCFVSA-N                                    
9VD SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)[C@H](N)C=O"                                         
9VD SMILES           CACTVS               3.385 "C[CH](O)[CH](N)C=O"                                           
9VD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC([C@@H](C=O)N)O"                                            
9VD SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(C=O)N)O"                                                 
# 
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 
9VD "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3S)-2-amino-3-hydroxybutanal"    
9VD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-oxidanyl-butanal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9VD "Create component" 2017-06-13 RCSB 
9VD "Initial release"  2017-08-30 RCSB 
#