data_BYS
# 
_chem_comp.id                                    BYS 
_chem_comp.name                                  "2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-06 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        342.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BYS 
_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        1JJE 
_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 
BYS C1   C1   C 0 1 N N S 24.096 -2.520 16.167 0.369  -0.109 1.635  C1   BYS 1  
BYS C2   C2   C 0 1 N N N 24.773 -2.613 14.798 1.416  0.746  2.300  C2   BYS 2  
BYS O3   O3   O 0 1 N N N 24.108 -2.584 13.753 1.699  1.825  1.835  O3   BYS 3  
BYS O4   O4   O 0 1 N N N 26.013 -2.760 14.760 2.035  0.309  3.408  O4   BYS 4  
BYS C5   C5   C 0 1 N N N 24.642 -3.700 17.006 -1.019 0.321  2.111  C5   BYS 5  
BYS C6   C6   C 0 1 Y N N 24.302 -5.002 16.304 -1.137 0.085  3.594  C6   BYS 6  
BYS C7   C7   C 0 1 Y N N 25.311 -5.805 15.817 -0.873 1.113  4.481  C7   BYS 7  
BYS C8   C8   C 0 1 Y N N 25.011 -6.987 15.122 -0.982 0.896  5.842  C8   BYS 8  
BYS C9   C9   C 0 1 Y N N 23.671 -7.396 15.035 -1.354 -0.347 6.316  C9   BYS 9  
BYS C10  C10  C 0 1 Y N N 22.652 -6.575 15.498 -1.619 -1.374 5.430  C10  BYS 10 
BYS C11  C11  C 0 1 Y N N 22.965 -5.380 16.148 -1.514 -1.156 4.069  C11  BYS 11 
BYS C12  C12  C 0 1 N N S 24.481 -1.229 16.882 0.463  0.057  0.117  C12  BYS 12 
BYS C13  C13  C 0 1 N N N 24.662 -0.120 15.875 1.861  -0.271 -0.339 C13  BYS 13 
BYS O14  O14  O 0 1 N N N 23.912 -0.066 14.886 2.480  -1.156 0.202  O14  BYS 14 
BYS O15  O15  O 0 1 N N N 25.565 0.713  16.148 2.418  0.418  -1.346 O15  BYS 15 
BYS C16  C16  C 0 1 N N N 23.321 -0.820 17.828 -0.530 -0.887 -0.561 C16  BYS 16 
BYS C17  C17  C 0 1 Y N N 23.648 0.377  18.674 -0.438 -0.723 -2.057 C17  BYS 17 
BYS C18  C18  C 0 1 Y N N 23.306 1.683  18.269 -1.240 0.201  -2.699 C18  BYS 18 
BYS C19  C19  C 0 1 Y N N 23.583 2.734  19.124 -1.153 0.357  -4.073 C19  BYS 19 
BYS O20  O20  O 0 1 N N N 23.472 4.047  18.885 -1.816 1.184  -4.934 O20  BYS 20 
BYS C21  C21  C 0 1 N N N 23.939 4.753  20.062 -1.035 1.187  -6.143 C21  BYS 21 
BYS O22  O22  O 0 1 N N N 24.516 3.723  20.893 -0.371 -0.090 -6.124 O22  BYS 22 
BYS C23  C23  C 0 1 Y N N 24.246 2.539  20.331 -0.265 -0.426 -4.805 C23  BYS 23 
BYS C24  C24  C 0 1 Y N N 24.635 1.261  20.735 0.531  -1.354 -4.155 C24  BYS 24 
BYS C25  C25  C 0 1 Y N N 24.326 0.185  19.882 0.443  -1.501 -2.783 C25  BYS 25 
BYS HC11 1HC1 H 0 0 N N N 22.988 -2.544 16.044 0.535  -1.154 1.896  HC11 BYS 26 
BYS HXT1 1HXT H 0 0 N N N 26.433 -2.817 13.910 2.707  0.859  3.834  HXT1 BYS 27 
BYS HC51 1HC5 H 0 0 N N N 25.732 -3.602 17.216 -1.163 1.381  1.899  HC51 BYS 28 
BYS HC52 2HC5 H 0 0 N N N 24.277 -3.677 18.059 -1.778 -0.259 1.589  HC52 BYS 29 
BYS HC71 1HC7 H 0 0 N N N 26.358 -5.501 15.983 -0.583 2.084  4.110  HC71 BYS 30 
BYS HC81 1HC8 H 0 0 N N N 25.812 -7.582 14.653 -0.775 1.698  6.534  HC81 BYS 31 
BYS HC91 1HC9 H 0 0 N N N 23.415 -8.375 14.597 -1.438 -0.516 7.380  HC91 BYS 32 
BYS H101 1H10 H 0 0 N N N 21.599 -6.870 15.350 -1.909 -2.346 5.800  H101 BYS 33 
BYS H111 1H11 H 0 0 N N N 22.158 -4.736 16.537 -1.721 -1.959 3.376  H111 BYS 34 
BYS H121 1H12 H 0 0 N N N 25.427 -1.392 17.448 0.226  1.087  -0.150 H121 BYS 35 
BYS HXT2 2HXT H 0 0 N N N 25.679 1.411  15.514 3.315  0.207  -1.639 HXT2 BYS 36 
BYS H161 1H16 H 0 0 N N N 22.378 -0.656 17.254 -0.293 -1.917 -0.294 H161 BYS 37 
BYS H162 2H16 H 0 0 N N N 23.002 -1.680 18.461 -1.541 -0.649 -0.231 H162 BYS 38 
BYS H181 1H18 H 0 0 N N N 22.827 1.880  17.295 -1.932 0.804  -2.130 H181 BYS 39 
BYS H211 1H21 H 0 0 N N N 24.629 5.600  19.841 -0.306 1.997  -6.127 H211 BYS 40 
BYS H212 2H21 H 0 0 N N N 23.154 5.361  20.569 -1.681 1.269  -7.017 H212 BYS 41 
BYS H241 1H24 H 0 0 N N N 25.165 1.107  21.689 1.221  -1.963 -4.720 H241 BYS 42 
BYS H251 1H25 H 0 0 N N N 24.623 -0.837 20.168 1.065  -2.225 -2.278 H251 BYS 43 
# 
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 
BYS C1  C2   SING N N 1  
BYS C1  C5   SING N N 2  
BYS C1  C12  SING N N 3  
BYS C1  HC11 SING N N 4  
BYS C2  O3   DOUB N N 5  
BYS C2  O4   SING N N 6  
BYS O4  HXT1 SING N N 7  
BYS C5  C6   SING N N 8  
BYS C5  HC51 SING N N 9  
BYS C5  HC52 SING N N 10 
BYS C6  C7   DOUB Y N 11 
BYS C6  C11  SING Y N 12 
BYS C7  C8   SING Y N 13 
BYS C7  HC71 SING N N 14 
BYS C8  C9   DOUB Y N 15 
BYS C8  HC81 SING N N 16 
BYS C9  C10  SING Y N 17 
BYS C9  HC91 SING N N 18 
BYS C10 C11  DOUB Y N 19 
BYS C10 H101 SING N N 20 
BYS C11 H111 SING N N 21 
BYS C12 C13  SING N N 22 
BYS C12 C16  SING N N 23 
BYS C12 H121 SING N N 24 
BYS C13 O14  DOUB N N 25 
BYS C13 O15  SING N N 26 
BYS O15 HXT2 SING N N 27 
BYS C16 C17  SING N N 28 
BYS C16 H161 SING N N 29 
BYS C16 H162 SING N N 30 
BYS C17 C18  DOUB Y N 31 
BYS C17 C25  SING Y N 32 
BYS C18 C19  SING Y N 33 
BYS C18 H181 SING N N 34 
BYS C19 O20  SING N N 35 
BYS C19 C23  DOUB Y N 36 
BYS O20 C21  SING N N 37 
BYS C21 O22  SING N N 38 
BYS C21 H211 SING N N 39 
BYS C21 H212 SING N N 40 
BYS O22 C23  SING N N 41 
BYS C23 C24  SING Y N 42 
BYS C24 C25  DOUB Y N 43 
BYS C24 H241 SING N N 44 
BYS C25 H251 SING N N 45 
# 
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 
BYS SMILES           ACDLabs              10.04 "O=C(O)C(Cc1ccccc1)C(C(=O)O)Cc2ccc3OCOc3c2"                                                                                                               
BYS SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(O)=O"                                                                                                      
BYS SMILES           CACTVS               3.341 "OC(=O)[CH](Cc1ccccc1)[CH](Cc2ccc3OCOc3c2)C(O)=O"                                                                                                         
BYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]([C@H](Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O"                                                                                                  
BYS SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O"                                                                                                           
BYS InChI            InChI                1.03  "InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1" 
BYS InChIKey         InChI                1.03  ASEJDWRSZYAIOT-GJZGRUSLSA-N                                                                                                                               
# 
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 
BYS "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid"         
BYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-(phenylmethyl)butanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BYS "Create component"  2001-07-06 RCSB 
BYS "Modify descriptor" 2011-06-04 RCSB 
# 
