data_9D2
# 
_chem_comp.id                                    9D2 
_chem_comp.name                                  "2-ethyl-2-(hydroxymethyl)propane-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-09 
_chem_comp.pdbx_modified_date                    2017-09-15 
_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                        134.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9D2 
_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        5NX7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9D2 C4  C1  C 0 1 N N N -6.538 -32.366 7.493  -1.249 0.050  -0.867 C4  9D2 1  
9D2 C5  C2  C 0 1 N N N -4.577 -33.634 8.447  1.249  0.048  -0.867 C5  9D2 2  
9D2 C   C3  C 0 1 N N N -2.946 -31.177 8.141  0.002  2.523  0.083  C   9D2 3  
9D2 O   O1  O 0 1 N N N -6.143 -30.441 9.721  -0.002 -2.391 0.010  O   9D2 4  
9D2 C1  C4  C 0 1 N N N -4.311 -31.310 7.558  0.001  1.251  0.933  C1  9D2 5  
9D2 C2  C5  C 0 1 N N N -5.250 -32.264 8.317  0.000  0.025  0.016  C2  9D2 6  
9D2 C3  C6  C 0 1 N N N -5.522 -31.727 9.725  -0.001 -1.247 0.866  C3  9D2 7  
9D2 O1  O2  O 0 1 N N N -7.594 -33.061 8.158  -2.416 0.029  -0.042 O1  9D2 8  
9D2 O2  O3  O 0 1 N N N -4.193 -34.150 7.181  2.416  0.025  -0.042 O2  9D2 9  
9D2 H1  H1  H 0 1 N N N -6.310 -32.896 6.557  -1.248 0.957  -1.472 H1  9D2 10 
9D2 H2  H2  H 0 1 N N N -6.884 -31.348 7.263  -1.250 -0.823 -1.519 H2  9D2 11 
9D2 H3  H3  H 0 1 N N N -5.282 -34.334 8.919  1.248  -0.825 -1.519 H3  9D2 12 
9D2 H4  H4  H 0 1 N N N -3.682 -33.533 9.078  1.250  0.954  -1.472 H4  9D2 13 
9D2 H5  H5  H 0 1 N N N -2.353 -30.478 7.532  0.892  2.539  -0.546 H5  9D2 14 
9D2 H6  H6  H 0 1 N N N -3.022 -30.793 9.169  -0.887 2.541  -0.546 H6  9D2 15 
9D2 H7  H7  H 0 1 N N N -2.455 -32.161 8.152  0.003  3.396  0.736  H7  9D2 16 
9D2 H8  H8  H 0 1 N N N -6.289 -30.156 10.616 -0.003 -3.235 0.482  H8  9D2 17 
9D2 H9  H9  H 0 1 N N N -4.775 -30.313 7.544  0.891  1.233  1.562  H9  9D2 18 
9D2 H10 H10 H 0 1 N N N -4.208 -31.681 6.527  -0.889 1.235  1.562  H10 9D2 19 
9D2 H11 H11 H 0 1 N N N -6.183 -32.434 10.248 -0.891 -1.263 1.495  H11 9D2 20 
9D2 H12 H12 H 0 1 N N N -4.565 -31.653 10.263 0.889  -1.265 1.495  H12 9D2 21 
9D2 H13 H13 H 0 1 N N N -8.359 -33.088 7.596  -3.247 0.043  -0.536 H13 9D2 22 
9D2 H14 H14 H 0 1 N N N -3.780 -34.998 7.296  3.247  0.037  -0.536 H14 9D2 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 
9D2 O2 C5  SING N N 1  
9D2 C4 O1  SING N N 2  
9D2 C4 C2  SING N N 3  
9D2 C1 C   SING N N 4  
9D2 C1 C2  SING N N 5  
9D2 C2 C5  SING N N 6  
9D2 C2 C3  SING N N 7  
9D2 O  C3  SING N N 8  
9D2 C4 H1  SING N N 9  
9D2 C4 H2  SING N N 10 
9D2 C5 H3  SING N N 11 
9D2 C5 H4  SING N N 12 
9D2 C  H5  SING N N 13 
9D2 C  H6  SING N N 14 
9D2 C  H7  SING N N 15 
9D2 O  H8  SING N N 16 
9D2 C1 H9  SING N N 17 
9D2 C1 H10 SING N N 18 
9D2 C3 H11 SING N N 19 
9D2 C3 H12 SING N N 20 
9D2 O1 H13 SING N N 21 
9D2 O2 H14 SING N N 22 
# 
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 
9D2 InChI            InChI                1.03  "InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3" 
9D2 InChIKey         InChI                1.03  ZJCCRDAZUWHFQH-UHFFFAOYSA-N                           
9D2 SMILES_CANONICAL CACTVS               3.385 "CCC(CO)(CO)CO"                                       
9D2 SMILES           CACTVS               3.385 "CCC(CO)(CO)CO"                                       
9D2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CO)(CO)CO"                                       
9D2 SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(CO)(CO)CO"                                       
# 
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 
9D2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-ethyl-2-(hydroxymethyl)propane-1,3-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 
9D2 "Create component" 2017-05-09 EBI  
9D2 "Initial release"  2017-09-20 RCSB 
# 
