data_EBP
# 
_chem_comp.id                                    EBP 
_chem_comp.name                                  "DIETHYL 4-METHYLBENZYLPHOSPHONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        242.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EBP 
_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        1PSC 
_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 
EBP C1   C1   C 0 1 Y N N 33.904 -46.406 -4.684 -0.780 0.544  -1.288 C1   EBP 1  
EBP C2   C2   C 0 1 Y N N 33.614 -45.539 -5.718 -1.428 -0.514 -1.895 C2   EBP 2  
EBP C3   C3   C 0 1 Y N N 34.640 -45.183 -6.660 -1.129 -0.850 -3.202 C3   EBP 3  
EBP C4   C4   C 0 1 Y N N 35.871 -45.714 -6.550 -0.181 -0.127 -3.902 C4   EBP 4  
EBP C5   C5   C 0 1 Y N N 36.203 -46.614 -5.507 0.465  0.932  -3.296 C5   EBP 5  
EBP C6   C6   C 0 1 Y N N 35.184 -46.963 -4.562 0.163  1.271  -1.990 C6   EBP 6  
EBP C7   C7   C 0 1 N N N 32.880 -46.804 -3.693 -1.106 0.911  0.136  C7   EBP 7  
EBP C8   C8   C 0 1 N N N 36.931 -45.335 -7.552 0.145  -0.494 -5.327 C8   EBP 8  
EBP C9   C9   C 0 1 N N N 32.755 -50.684 -5.078 -1.634 -0.195 3.082  C9   EBP 9  
EBP C10  C10  C 0 1 N N N 33.617 -51.375 -4.124 -2.045 0.175  4.509  C10  EBP 10 
EBP C11  C11  C 0 1 N N N 30.115 -46.723 -5.190 2.328  -0.441 1.812  C11  EBP 11 
EBP C12  C12  C 0 1 N N N 29.114 -46.747 -6.243 3.807  -0.185 1.512  C12  EBP 12 
EBP P    P    P 0 1 N N N 32.048 -48.294 -4.226 -0.012 -0.009 1.266  P    EBP 13 
EBP O1   O1   O 0 1 N N N 33.033 -49.259 -4.952 -0.360 0.382  2.789  O1   EBP 14 
EBP O2   O2   O 0 1 N N N 31.169 -47.748 -5.441 1.521  0.366  0.953  O2   EBP 15 
EBP O3   O3   O 0 1 N N N 31.346 -48.913 -3.118 -0.213 -1.462 1.073  O3   EBP 16 
EBP H2   H2   H 0 1 N N N 32.588 -45.140 -5.789 -2.168 -1.079 -1.348 H2   EBP 17 
EBP H3   H3   H 0 1 N N N 34.477 -44.479 -7.494 -1.635 -1.678 -3.676 H3   EBP 18 
EBP H5   H5   H 0 1 N N N 37.222 -47.029 -5.433 1.205  1.497  -3.843 H5   EBP 19 
EBP H6   H6   H 0 1 N N N 35.386 -47.664 -3.735 0.669  2.099  -1.516 H6   EBP 20 
EBP H71  1H7  H 0 1 N N N 33.310 -46.911 -2.670 -2.144 0.657  0.348  H71  EBP 21 
EBP H72  2H7  H 0 1 N N N 32.160 -45.978 -3.483 -0.958 1.982  0.279  H72  EBP 22 
EBP H81  1H8  H 0 1 N N N 37.951 -45.775 -7.460 -0.509 0.055  -6.003 H81  EBP 23 
EBP H82  2H8  H 0 1 N N N 36.543 -45.541 -8.576 1.183  -0.239 -5.539 H82  EBP 24 
EBP H83  3H8  H 0 1 N N N 37.022 -44.223 -7.571 -0.002 -1.565 -5.469 H83  EBP 25 
EBP H91  1H9  H 0 1 N N N 32.866 -51.061 -6.121 -1.570 -1.279 2.993  H91  EBP 26 
EBP H92  2H9  H 0 1 N N N 31.675 -50.932 -4.951 -2.376 0.184  2.380  H92  EBP 27 
EBP H101 1H10 H 0 0 N N N 33.404 -52.465 -4.220 -3.017 -0.264 4.733  H101 EBP 28 
EBP H102 2H10 H 0 0 N N N 34.696 -51.127 -4.250 -1.303 -0.203 5.211  H102 EBP 29 
EBP H103 3H10 H 0 0 N N N 33.505 -50.998 -3.080 -2.109 1.260  4.598  H103 EBP 30 
EBP H111 1H11 H 0 0 N N N 30.551 -45.705 -5.057 2.119  -0.187 2.852  H111 EBP 31 
EBP H112 2H11 H 0 0 N N N 29.656 -46.840 -4.180 2.100  -1.493 1.642  H112 EBP 32 
EBP H121 1H12 H 0 0 N N N 28.326 -45.980 -6.055 4.422  -0.801 2.168  H121 EBP 33 
EBP H122 2H12 H 0 0 N N N 29.573 -46.629 -7.252 4.016  -0.439 0.473  H122 EBP 34 
EBP H123 3H12 H 0 0 N N N 28.677 -47.764 -6.375 4.035  0.866  1.683  H123 EBP 35 
# 
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 
EBP C1  C2   DOUB Y N 1  
EBP C1  C6   SING Y N 2  
EBP C1  C7   SING N N 3  
EBP C2  C3   SING Y N 4  
EBP C2  H2   SING N N 5  
EBP C3  C4   DOUB Y N 6  
EBP C3  H3   SING N N 7  
EBP C4  C5   SING Y N 8  
EBP C4  C8   SING N N 9  
EBP C5  C6   DOUB Y N 10 
EBP C5  H5   SING N N 11 
EBP C6  H6   SING N N 12 
EBP C7  P    SING N N 13 
EBP C7  H71  SING N N 14 
EBP C7  H72  SING N N 15 
EBP C8  H81  SING N N 16 
EBP C8  H82  SING N N 17 
EBP C8  H83  SING N N 18 
EBP C9  C10  SING N N 19 
EBP C9  O1   SING N N 20 
EBP C9  H91  SING N N 21 
EBP C9  H92  SING N N 22 
EBP C10 H101 SING N N 23 
EBP C10 H102 SING N N 24 
EBP C10 H103 SING N N 25 
EBP C11 C12  SING N N 26 
EBP C11 O2   SING N N 27 
EBP C11 H111 SING N N 28 
EBP C11 H112 SING N N 29 
EBP C12 H121 SING N N 30 
EBP C12 H122 SING N N 31 
EBP C12 H123 SING N N 32 
EBP P   O1   SING N N 33 
EBP P   O2   SING N N 34 
EBP P   O3   DOUB N N 35 
# 
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 
EBP SMILES           ACDLabs              10.04 O=P(OCC)(OCC)Cc1ccc(cc1)C                                                         
EBP InChI            InChI                1.02b InChI=1/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3 
EBP InChIKey         InChI                1.02b QKGBKPZAXXBLJE-UHFFFAOYAR                                                         
EBP SMILES_CANONICAL CACTVS               3.341 CCO[P](=O)(Cc1ccc(C)cc1)OCC                                                       
EBP SMILES           CACTVS               3.341 CCO[P](=O)(Cc1ccc(C)cc1)OCC                                                       
EBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOP(=O)(Cc1ccc(cc1)C)OCC                                                         
EBP SMILES           "OpenEye OEToolkits" 1.5.0 CCOP(=O)(Cc1ccc(cc1)C)OCC                                                         
# 
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 
EBP "SYSTEMATIC NAME" ACDLabs              10.04 "diethyl (4-methylbenzyl)phosphonate"         
EBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(diethoxyphosphorylmethyl)-4-methyl-benzene 
# 
