data_V36
# 
_chem_comp.id                                    V36 
_chem_comp.name                                  "L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 B Cl N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID" 
_chem_comp.pdbx_formal_charge                    -1 
_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                        258.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V36 
_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        1VGC 
_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 
V36 C1   C1   C  0  1 Y N N 26.876 3.429 40.169 -0.758 -0.526 0.826  C1   V36 1  
V36 C2   C2   C  0  1 Y N N 27.020 2.505 41.206 -1.378 -1.605 0.223  C2   V36 2  
V36 C3   C3   C  0  1 Y N N 26.861 2.888 42.544 -2.691 -1.503 -0.194 C3   V36 3  
V36 C4   C4   C  0  1 Y N N 26.556 4.202 42.851 -3.387 -0.321 -0.008 C4   V36 4  
V36 C5   C5   C  0  1 Y N N 26.430 5.138 41.834 -2.766 0.758  0.596  C5   V36 5  
V36 C6   C6   C  0  1 Y N N 26.595 4.752 40.509 -1.454 0.653  1.017  C6   V36 6  
V36 C7   C7   C  0  1 N N N 26.856 2.997 38.722 0.674  -0.637 1.280  C7   V36 7  
V36 C8   C8   C  0  1 N N R 27.744 1.822 38.348 1.605  -0.210 0.144  C8   V36 8  
V36 C9   C9   C  0  1 N N N 31.468 1.638 38.525 5.351  -0.992 0.233  C9   V36 9  
V36 C    C    C  0  1 N N N 30.057 1.229 38.901 3.919  -0.881 -0.222 C    V36 10 
V36 N    N    N  0  1 N N N 29.079 2.121 38.807 2.997  -0.318 0.585  N    V36 11 
V36 O    O    O  0  1 N N N 29.821 0.049 39.174 3.595  -1.297 -1.314 O    V36 12 
V36 O1B  O1B  O  0  1 N Y N 27.700 2.761 36.236 2.122  1.685  -1.277 O1B  V36 13 
V36 O2B  O2B  O  0  1 N N N 26.477 0.707 36.659 -0.008 1.404  -0.673 O2B  V36 14 
V36 O3B  O3B  O  0  1 N N N 28.858 0.652 36.617 1.490  2.115  0.821  O3B  V36 15 
V36 B    B    B  -1 1 N N N 27.676 1.489 36.720 1.291  1.303  -0.261 B    V36 16 
V36 CL4  CL4  CL 0  0 N N N 26.236 4.828 44.497 -5.037 -0.193 -0.531 CL4  V36 17 
V36 H2   H2   H  0  1 N N N 27.263 1.456 40.964 -0.835 -2.527 0.078  H2   V36 18 
V36 H3   H3   H  0  1 N N N 26.976 2.152 43.358 -3.175 -2.346 -0.666 H3   V36 19 
V36 H5   H5   H  0  1 N N N 26.198 6.188 42.078 -3.308 1.680  0.742  H5   V36 20 
V36 H6   H6   H  0  1 N N N 26.501 5.509 39.712 -0.969 1.496  1.488  H6   V36 21 
V36 H71  1H7  H  0  1 N N N 25.806 2.787 38.409 0.889  -1.670 1.557  H71  V36 22 
V36 H72  2H7  H  0  1 N N N 27.094 3.868 38.068 0.833  0.010  2.143  H72  V36 23 
V36 H8   H8   H  0  1 N N N 27.385 0.889 38.843 1.446  -0.857 -0.719 H8   V36 24 
V36 H91  1H9  H  0  1 N N N 32.289 0.888 38.604 5.899  -0.099 -0.068 H91  V36 25 
V36 H92  2H9  H  0  1 N N N 31.457 2.050 37.489 5.382  -1.088 1.318  H92  V36 26 
V36 H93  3H9  H  0  1 N N N 31.748 2.540 39.116 5.810  -1.870 -0.222 H93  V36 27 
V36 HN   HN   H  0  1 N N N 29.360 3.058 39.094 3.256  0.015  1.459  HN   V36 28 
V36 HOB1 1HOB H  0  0 N N N 27.661 2.570 35.306 1.950  1.088  -2.018 HOB1 V36 29 
V36 HOB2 2HOB H  0  0 N N N 26.438 0.516 35.729 -0.156 2.330  -0.908 HOB2 V36 30 
V36 HOB3 3HOB H  0  0 N N N 28.819 0.461 35.687 0.886  1.812  1.512  HOB3 V36 31 
# 
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 
V36 C1  C2   DOUB Y N 1  
V36 C1  C6   SING Y N 2  
V36 C1  C7   SING N N 3  
V36 C2  C3   SING Y N 4  
V36 C2  H2   SING N N 5  
V36 C3  C4   DOUB Y N 6  
V36 C3  H3   SING N N 7  
V36 C4  C5   SING Y N 8  
V36 C4  CL4  SING N N 9  
V36 C5  C6   DOUB Y N 10 
V36 C5  H5   SING N N 11 
V36 C6  H6   SING N N 12 
V36 C7  C8   SING N N 13 
V36 C7  H71  SING N N 14 
V36 C7  H72  SING N N 15 
V36 C8  N    SING N N 16 
V36 C8  B    SING N N 17 
V36 C8  H8   SING N N 18 
V36 C9  C    SING N N 19 
V36 C9  H91  SING N N 20 
V36 C9  H92  SING N N 21 
V36 C9  H93  SING N N 22 
V36 C   N    SING N N 23 
V36 C   O    DOUB N N 24 
V36 N   HN   SING N N 25 
V36 O1B B    SING N N 26 
V36 O1B HOB1 SING N N 27 
V36 O2B B    SING N N 28 
V36 O2B HOB2 SING N N 29 
V36 O3B B    SING N N 30 
V36 O3B HOB3 SING N N 31 
# 
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 
V36 SMILES           ACDLabs              10.04 Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O                                                                                       
V36 InChI            InChI                1.02b InChI=1/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1/f/h13H 
V36 InChIKey         InChI                1.02b FPCXTDQHLFRWCJ-WSLRCUSADE                                                                                                
V36 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O                                                                                  
V36 SMILES           CACTVS               3.341 CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O                                                                                    
V36 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O                                                                                 
V36 SMILES           "OpenEye OEToolkits" 1.5.0 [B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(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 
V36 "SYSTEMATIC NAME" ACDLabs              10.04 [(1R)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-) 
V36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxy-boron          
# 
