data_A1CCV
# 
_chem_comp.id                                    A1CCV 
_chem_comp.name                                  6-deoxy-alpha-D-talopyranose 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-14 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        164.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CCV 
_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        9OMK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1CCV C10  C1  C 0 1 N N S N N N -21.425 -34.367 16.449 -0.184 -1.600 -0.390 C10  A1CCV 1  
A1CCV C13  C2  C 0 1 N N N N N N -22.109 -32.427 19.425 -2.616 1.191  0.069  C13  A1CCV 2  
A1CCV C12  C3  C 0 1 N N R N N N -21.256 -33.164 18.476 -1.435 0.281  0.416  C12  A1CCV 3  
A1CCV C14  C4  C 0 1 N N R N N N -20.480 -32.049 17.744 -0.166 1.124  0.561  C14  A1CCV 4  
A1CCV C16  C5  C 0 1 N N S N N N -19.962 -32.358 16.392 1.021  0.201  0.849  C16  A1CCV 5  
A1CCV C29  C6  C 0 1 N N S N N N -20.967 -33.134 15.646 1.135  -0.832 -0.277 C29  A1CCV 6  
A1CCV O11  O1  O 0 1 N N N N N N -22.158 -33.967 17.656 -1.251 -0.679 -0.627 O11  A1CCV 7  
A1CCV O15  O2  O 0 1 N N N N N N -21.438 -30.940 17.661 0.070  1.845  -0.650 O15  A1CCV 8  
A1CCV O17  O3  O 0 1 N N N N N N -19.637 -31.044 15.760 2.222  0.972  0.915  O17  A1CCV 9  
A1CCV O30  O4  O 0 1 N N N N N N -22.071 -32.255 15.387 1.407  -0.165 -1.511 O30  A1CCV 10 
A1CCV O1   O5  O 0 1 N Y N N N N -20.303 -35.081 16.831 -0.428 -2.309 0.826  O1   A1CCV 11 
A1CCV H101 H1  H 0 0 N N N N N N -22.077 -34.979 15.809 -0.124 -2.307 -1.217 H101 A1CCV 12 
A1CCV H133 H2  H 0 0 N N N N N N -21.480 -31.800 20.074 -2.413 1.707  -0.869 H133 A1CCV 13 
A1CCV H131 H3  H 0 0 N N N N N N -22.811 -31.789 18.868 -3.519 0.590  -0.035 H131 A1CCV 14 
A1CCV H132 H4  H 0 0 N N N N N N -22.674 -33.142 20.042 -2.756 1.923  0.864  H132 A1CCV 15 
A1CCV H121 H5  H 0 0 N N N N N N -20.548 -33.808 19.017 -1.638 -0.236 1.354  H121 A1CCV 16 
A1CCV H141 H6  H 0 0 N N N N N N -19.638 -31.746 18.384 -0.288 1.828  1.385  H141 A1CCV 17 
A1CCV H161 H7  H 0 0 N N N N N N -19.040 -32.950 16.484 0.864  -0.311 1.798  H161 A1CCV 18 
A1CCV H291 H8  H 0 0 N N N N N N -20.531 -33.478 14.696 1.944  -1.528 -0.053 H291 A1CCV 19 
A1CCV H151 H9  H 0 0 N N N N N N -21.770 -30.742 18.529 -0.646 2.447  -0.896 H151 A1CCV 20 
A1CCV H1   H10 H 0 1 N N N N N N -18.986 -30.592 16.284 3.016  0.450  1.095  H1   A1CCV 21 
A1CCV H301 H11 H 0 0 N N N N N N -22.743 -32.723 14.905 1.492  -0.759 -2.269 H301 A1CCV 22 
A1CCV H2   H12 H 0 1 N N N N N N -20.568 -35.846 17.328 -1.250 -2.819 0.826  H2   A1CCV 23 
# 
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 
A1CCV O30 C29  SING N N 1  
A1CCV C29 C16  SING N N 2  
A1CCV C29 C10  SING N N 3  
A1CCV O17 C16  SING N N 4  
A1CCV C16 C14  SING N N 5  
A1CCV C10 O11  SING N N 6  
A1CCV O11 C12  SING N N 7  
A1CCV O15 C14  SING N N 8  
A1CCV C14 C12  SING N N 9  
A1CCV C12 C13  SING N N 10 
A1CCV C10 O1   SING N N 11 
A1CCV C10 H101 SING N N 12 
A1CCV C13 H133 SING N N 13 
A1CCV C13 H131 SING N N 14 
A1CCV C13 H132 SING N N 15 
A1CCV C12 H121 SING N N 16 
A1CCV C14 H141 SING N N 17 
A1CCV C16 H161 SING N N 18 
A1CCV C29 H291 SING N N 19 
A1CCV O15 H151 SING N N 20 
A1CCV O17 H1   SING N N 21 
A1CCV O30 H301 SING N N 22 
A1CCV O1  H2   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 
A1CCV SMILES           ACDLabs              14.52   "OC1C(O)C(C)OC(O)C1O"                                                          
A1CCV InChI            InChI                1.06    "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6+/m1/s1" 
A1CCV InChIKey         InChI                1.06    SHZGCJCMOBCMKK-URLGYRAOSA-N                                                    
A1CCV SMILES_CANONICAL CACTVS               3.385   "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O"                                    
A1CCV SMILES           CACTVS               3.385   "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"                                           
A1CCV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O"                                
A1CCV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1C(C(C(C(O1)O)O)O)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 
A1CCV "SYSTEMATIC NAME" ACDLabs              14.52   6-deoxy-alpha-D-talopyranose                                   
A1CCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},3~{S},4~{S},5~{R},6~{R})-6-methyloxane-2,3,4,5-tetrol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CCV "Create component" 2025-05-14 RCSB 
A1CCV "Initial release"  2025-10-29 RCSB 
# 
