data_P4G
# 
_chem_comp.id                                    P4G 
_chem_comp.name                                  1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        162.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P4G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2GYU 
_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 
P4G C8  C8  C 0 1 N N N 8.697  1.826 -15.802 -4.486 1.647  -0.769 C8  P4G 1  
P4G C7  C7  C 0 1 N N N 9.860  2.815 -15.933 -3.856 0.828  0.359  C7  P4G 2  
P4G O4  O4  O 0 1 N N N 10.686 2.822 -14.756 -2.772 0.055  -0.161 O4  P4G 3  
P4G C6  C6  C 0 1 N N N 11.372 4.072 -14.557 -2.228 -0.683 0.935  C6  P4G 4  
P4G C5  C5  C 0 1 N N N 11.947 4.193 -13.137 -1.058 -1.537 0.444  C5  P4G 5  
P4G O3  O3  O 0 1 N N N 11.285 3.313 -12.217 0.000  -0.685 0.000  O3  P4G 6  
P4G C4  C4  C 0 1 N N N 11.258 3.809 -10.882 1.058  -1.537 -0.444 C4  P4G 7  
P4G C3  C3  C 0 1 N N N 9.835  3.815 -10.333 2.228  -0.683 -0.935 C3  P4G 8  
P4G O2  O2  O 0 1 N N N 9.502  5.143 -9.915  2.772  0.055  0.161  O2  P4G 9  
P4G C2  C2  C 0 1 N N N 8.112  5.307 -9.601  3.856  0.828  -0.359 C2  P4G 10 
P4G C1  C1  C 0 1 N N N 7.709  6.785 -9.678  4.486  1.647  0.769  C1  P4G 11 
P4G H81 1H8 H 0 1 N N N 8.937  0.903 -16.351 -3.736 2.313  -1.197 H81 P4G 12 
P4G H82 2H8 H 0 1 N N N 7.785  2.275 -16.221 -4.858 0.975  -1.542 H82 P4G 13 
P4G H83 3H8 H 0 1 N N N 8.534  1.589 -14.740 -5.312 2.237  -0.372 H83 P4G 14 
P4G H71 1H7 H 0 1 N N N 9.441  3.823 -16.066 -3.484 1.501  1.132  H71 P4G 15 
P4G H72 2H7 H 0 1 N N N 10.477 2.523 -16.796 -4.605 0.162  0.787  H72 P4G 16 
P4G H61 1H6 H 0 1 N N N 10.647 4.886 -14.702 -1.877 0.008  1.701  H61 P4G 17 
P4G H62 2H6 H 0 1 N N N 12.200 4.137 -15.278 -2.999 -1.330 1.356  H62 P4G 18 
P4G H51 1H5 H 0 1 N N N 11.795 5.227 -12.792 -0.700 -2.167 1.259  H51 P4G 19 
P4G H52 2H5 H 0 1 N N N 13.016 3.934 -13.166 -1.389 -2.167 -0.382 H52 P4G 20 
P4G H41 1H4 H 0 1 N N N 11.640 4.840 -10.881 1.389  -2.167 0.382  H41 P4G 21 
P4G H42 2H4 H 0 1 N N N 11.884 3.164 -10.248 0.700  -2.167 -1.259 H42 P4G 22 
P4G H31 1H3 H 0 1 N N N 9.764  3.128 -9.477  2.999  -1.330 -1.356 H31 P4G 23 
P4G H32 2H3 H 0 1 N N N 9.135  3.488 -11.116 1.877  0.008  -1.701 H32 P4G 24 
P4G H21 1H2 H 0 1 N N N 7.935  4.945 -8.578  4.605  0.162  -0.787 H21 P4G 25 
P4G H22 2H2 H 0 1 N N N 7.511  4.733 -10.321 3.484  1.501  -1.132 H22 P4G 26 
P4G H11 1H1 H 0 1 N N N 6.746  6.875 -10.202 5.312  2.237  0.372  H11 P4G 27 
P4G H12 2H1 H 0 1 N N N 8.479  7.347 -10.227 3.736  2.313  1.197  H12 P4G 28 
P4G H13 3H1 H 0 1 N N N 7.613  7.193 -8.661  4.858  0.975  1.542  H13 P4G 29 
# 
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 
P4G C8 C7  SING N N 1  
P4G C8 H81 SING N N 2  
P4G C8 H82 SING N N 3  
P4G C8 H83 SING N N 4  
P4G C7 O4  SING N N 5  
P4G C7 H71 SING N N 6  
P4G C7 H72 SING N N 7  
P4G O4 C6  SING N N 8  
P4G C6 C5  SING N N 9  
P4G C6 H61 SING N N 10 
P4G C6 H62 SING N N 11 
P4G C5 O3  SING N N 12 
P4G C5 H51 SING N N 13 
P4G C5 H52 SING N N 14 
P4G O3 C4  SING N N 15 
P4G C4 C3  SING N N 16 
P4G C4 H41 SING N N 17 
P4G C4 H42 SING N N 18 
P4G C3 O2  SING N N 19 
P4G C3 H31 SING N N 20 
P4G C3 H32 SING N N 21 
P4G O2 C2  SING N N 22 
P4G C2 C1  SING N N 23 
P4G C2 H21 SING N N 24 
P4G C2 H22 SING N N 25 
P4G C1 H11 SING N N 26 
P4G C1 H12 SING N N 27 
P4G C1 H13 SING N N 28 
# 
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 
P4G SMILES           ACDLabs              10.04 O(CCOCCOCC)CC                                         
P4G InChI            InChI                1.02b InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3 
P4G InChIKey         InChI                1.02b RRQYJINTUHWNHW-UHFFFAOYAF                             
P4G SMILES_CANONICAL CACTVS               3.341 CCOCCOCCOCC                                           
P4G SMILES           CACTVS               3.341 CCOCCOCCOCC                                           
P4G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCC                                           
P4G SMILES           "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCC                                           
# 
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 
P4G "SYSTEMATIC NAME" ACDLabs              10.04 1-ethoxy-2-(2-ethoxyethoxy)ethane 
P4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethoxy-2-(2-ethoxyethoxy)ethane 
# 
