data_BR3
# 
_chem_comp.id                                    BR3 
_chem_comp.name                                  (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2003-05-23 
_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                        225.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BR3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PE5 
_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 
BR3 CA1  CA1  C 0  1 Y N N 38.174 38.276 -5.897 -1.976 -0.544 0.660 CA1  BR3 1  
BR3 CB2  CB2  C 0  1 Y N N 37.049 38.273 -6.722 -3.130 -0.126 1.328 CB2  BR3 2  
BR3 O    O    O 0  1 N N N 36.156 39.220 -6.289 -4.143 -1.046 1.419 O    BR3 3  
BR3 CZ2  CZ2  C 0  1 N N S 35.338 39.728 -7.328 -5.165 -0.731 2.378 CZ2  BR3 4  
BR3 CA2  CA2  C 0  1 N N N 34.379 40.821 -6.859 -6.320 -1.696 2.140 CA2  BR3 5  
BR3 P    P    P 0  1 N N N 35.184 42.233 -6.232 -5.814 -3.417 2.317 P    BR3 6  
BR3 OP1  OP1  O -1 1 N N N 36.545 42.630 -6.795 -5.229 -3.539 3.719 OP1  BR3 7  
BR3 OP2  OP2  O 0  1 N N N 34.161 43.306 -6.250 -7.043 -4.251 1.974 OP2  BR3 8  
BR3 CZ3  CZ3  C 0  1 N N N 34.896 38.720 -8.270 -5.630 0.717  2.240 CZ3  BR3 9  
BR3 CE3  CE3  C 0  1 N N N 35.827 37.680 -8.658 -4.461 1.647  2.538 CE3  BR3 10 
BR3 CG2  CG2  C 0  1 Y N N 36.993 37.489 -7.847 -3.222 1.178  1.830 CG2  BR3 11 
BR3 CD   CD   C 0  1 Y N N 38.148 36.611 -8.073 -2.129 2.043  1.689 CD   BR3 12 
BR3 CG1  CG1  C 0  1 Y N N 39.288 36.537 -7.254 -0.973 1.619  1.033 CG1  BR3 13 
BR3 CB1  CB1  C 0  1 Y N N 39.226 37.422 -6.215 -0.898 0.328  0.515 CB1  BR3 14 
BR3 CH2  CH2  C 0  1 N N N 40.391 35.699 -7.553 0.183  2.550  0.882 CH2  BR3 15 
BR3 HA1  HA1  H 0  1 N N N 38.230 38.936 -5.015 -1.908 -1.551 0.255 HA1  BR3 16 
BR3 HZ2  HZ2  H 0  1 N N N 35.969 40.330 -8.021 -4.766 -0.917 3.384 HZ2  BR3 17 
BR3 HA21 1HA2 H 0  0 N N N 33.670 41.100 -7.673 -6.715 -1.549 1.134 HA21 BR3 18 
BR3 HA22 2HA2 H 0  0 N N N 33.654 40.416 -6.113 -7.118 -1.490 2.855 HA22 BR3 19 
BR3 HZ31 1HZ3 H 0  0 N N N 33.964 38.245 -7.882 -6.464 0.933  2.917 HZ31 BR3 20 
BR3 HZ32 2HZ3 H 0  0 N N N 34.514 39.224 -9.187 -5.978 0.895  1.213 HZ32 BR3 21 
BR3 HE31 1HE3 H 0  0 N N N 35.279 36.712 -8.746 -4.263 1.662  3.617 HE31 BR3 22 
BR3 HE32 2HE3 H 0  0 N N N 36.139 37.843 -9.715 -4.719 2.666  2.227 HE32 BR3 23 
BR3 HD   HD   H 0  1 N N N 38.160 35.938 -8.947 -2.171 3.054  2.085 HD   BR3 24 
BR3 HB1  HB1  H 0  1 N N N 40.117 37.449 -5.565 0.001  0.004  0.000 HB1  BR3 25 
BR3 HH21 1HH2 H 0  0 N N N 41.295 35.640 -6.903 0.566  2.846  1.866 HH21 BR3 26 
BR3 HH22 2HH2 H 0  0 N N N 40.000 34.662 -7.679 0.999  2.084  0.316 HH22 BR3 27 
BR3 HH23 3HH2 H 0  0 N N N 40.733 35.950 -8.583 -0.105 3.457  0.334 HH23 BR3 28 
BR3 HP1  HP1  H 0  1 N N N 35.643 41.927 -4.924 -4.804 -3.592 1.338 HP1  BR3 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 
BR3 CA1 CB2  DOUB Y N 1  
BR3 CA1 CB1  SING Y N 2  
BR3 CA1 HA1  SING N N 3  
BR3 CB2 O    SING N N 4  
BR3 CB2 CG2  SING Y N 5  
BR3 O   CZ2  SING N N 6  
BR3 CZ2 CA2  SING N N 7  
BR3 CZ2 CZ3  SING N N 8  
BR3 CZ2 HZ2  SING N N 9  
BR3 CA2 P    SING N N 10 
BR3 CA2 HA21 SING N N 11 
BR3 CA2 HA22 SING N N 12 
BR3 P   OP1  SING N N 13 
BR3 P   OP2  DOUB N N 14 
BR3 CZ3 CE3  SING N N 15 
BR3 CZ3 HZ31 SING N N 16 
BR3 CZ3 HZ32 SING N N 17 
BR3 CE3 CG2  SING N N 18 
BR3 CE3 HE31 SING N N 19 
BR3 CE3 HE32 SING N N 20 
BR3 CG2 CD   DOUB Y N 21 
BR3 CD  CG1  SING Y N 22 
BR3 CD  HD   SING N N 23 
BR3 CG1 CB1  DOUB Y N 24 
BR3 CG1 CH2  SING N N 25 
BR3 CB1 HB1  SING N N 26 
BR3 CH2 HH21 SING N N 27 
BR3 CH2 HH22 SING N N 28 
BR3 CH2 HH23 SING N N 29 
BR3 HP1 P    SING N N 30 
# 
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 
BR3 SMILES           ACDLabs              10.04 [O-]P(=O)CC2Oc1ccc(cc1CC2)C                                                                                                   
BR3 InChI            InChI                1.02b InChI=1/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1/fC11H14O3P/q-1 
BR3 InChIKey         InChI                1.02b QTHZTDVLJRQOGF-NZVWYGDIDE                                                                                                     
BR3 SMILES_CANONICAL CACTVS               3.341 Cc1ccc2O[C@@H](CCc2c1)C[PH]([O-])=O                                                                                           
BR3 SMILES           CACTVS               3.341 Cc1ccc2O[CH](CCc2c1)C[PH]([O-])=O                                                                                             
BR3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)CC[C@H](O2)C[P@H](=O)[O-]                                                                                         
BR3 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)CCC(O2)CP(=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 
BR3 "SYSTEMATIC NAME" ACDLabs              10.04 {[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]methyl}phosphinate 
BR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-6-methylchroman-2-yl]methylphosphinate                   
# 
