data_40S
# 
_chem_comp.id                                    40S 
_chem_comp.name                                  3-methylpentane-1,5-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-01-08 
_chem_comp.pdbx_modified_date                    2015-10-02 
_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                        118.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     40S 
_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        3X2G 
_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 
40S C01 C01 C 0 1 N N N -25.121 5.010 -10.159 0.000  1.640  -0.308 C01 40S 1  
40S C02 C02 C 0 1 N N N -24.299 3.729 -10.112 -0.000 0.216  0.251  C02 40S 2  
40S C03 C03 C 0 1 N N N -24.574 2.993 -8.824  -1.249 -0.523 -0.234 C03 40S 3  
40S C04 C04 C 0 1 N N N -23.926 3.658 -7.628  -2.495 0.143  0.354  C04 40S 4  
40S O05 O05 O 0 1 N N N -24.030 2.793 -6.519  -3.662 -0.547 -0.099 O05 40S 5  
40S C06 C06 C 0 1 N N N -24.710 2.827 -11.261 1.249  -0.523 -0.234 C06 40S 6  
40S C07 C07 C 0 1 N N N -24.532 3.419 -12.635 2.495  0.143  0.354  C07 40S 7  
40S O08 O08 O 0 1 N N N -23.164 3.661 -12.907 3.662  -0.547 -0.099 O08 40S 8  
40S H1  H1  H 0 1 N N N -24.826 5.667 -9.327  0.000  1.602  -1.398 H1  40S 9  
40S H2  H2  H 0 1 N N N -24.942 5.525 -11.114 -0.890 2.166  0.037  H2  40S 10 
40S H3  H3  H 0 1 N N N -26.189 4.763 -10.070 0.890  2.166  0.037  H3  40S 11 
40S H4  H4  H 0 1 N N N -23.228 3.969 -10.188 -0.000 0.253  1.340  H4  40S 12 
40S H5  H5  H 0 1 N N N -25.662 2.958 -8.662  -1.295 -0.483 -1.322 H5  40S 13 
40S H6  H6  H 0 1 N N N -24.184 1.968 -8.913  -1.206 -1.562 0.091  H6  40S 14 
40S H7  H7  H 0 1 N N N -22.866 3.857 -7.844  -2.449 0.103  1.442  H7  40S 15 
40S H8  H8  H 0 1 N N N -24.439 4.606 -7.408  -2.539 1.183  0.029  H8  40S 16 
40S H9  H9  H 0 1 N N N -23.627 3.199 -5.761  -4.491 -0.178 0.235  H9  40S 17 
40S H10 H10 H 0 1 N N N -25.773 2.576 -11.133 1.206  -1.562 0.091  H10 40S 18 
40S H11 H11 H 0 1 N N N -24.107 1.908 -11.205 1.295  -0.483 -1.322 H11 40S 19 
40S H12 H12 H 0 1 N N N -25.084 4.369 -12.692 2.539  1.183  0.029  H12 40S 20 
40S H13 H13 H 0 1 N N N -24.930 2.718 -13.384 2.449  0.103  1.442  H13 40S 21 
40S H14 H14 H 0 1 N N N -23.075 4.033 -13.776 4.491  -0.178 0.235  H14 40S 22 
# 
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 
40S O08 C07 SING N N 1  
40S C07 C06 SING N N 2  
40S C06 C02 SING N N 3  
40S C01 C02 SING N N 4  
40S C02 C03 SING N N 5  
40S C03 C04 SING N N 6  
40S C04 O05 SING N N 7  
40S C01 H1  SING N N 8  
40S C01 H2  SING N N 9  
40S C01 H3  SING N N 10 
40S C02 H4  SING N N 11 
40S C03 H5  SING N N 12 
40S C03 H6  SING N N 13 
40S C04 H7  SING N N 14 
40S C04 H8  SING N N 15 
40S O05 H9  SING N N 16 
40S C06 H10 SING N N 17 
40S C06 H11 SING N N 18 
40S C07 H12 SING N N 19 
40S C07 H13 SING N N 20 
40S O08 H14 SING N N 21 
# 
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 
40S SMILES           ACDLabs              12.01 "OCCC(C)CCO"                                        
40S InChI            InChI                1.03  "InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3" 
40S InChIKey         InChI                1.03  SXFJDZNJHVPHPH-UHFFFAOYSA-N                         
40S SMILES_CANONICAL CACTVS               3.385 "CC(CCO)CCO"                                        
40S SMILES           CACTVS               3.385 "CC(CCO)CCO"                                        
40S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(CCO)CCO"                                        
40S SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CCO)CCO"                                        
# 
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 
40S "SYSTEMATIC NAME" ACDLabs              12.01 3-methylpentane-1,5-diol 
40S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methylpentane-1,5-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 
40S "Create component" 2015-01-08 PDBJ 
40S "Initial release"  2015-10-07 RCSB 
#