data_CVB
# 
_chem_comp.id                                    CVB 
_chem_comp.name                                  "4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 B O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-20 
_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                        191.976 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CVB 
_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        1KE0 
_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 
CVB B    B    B 0 1 N N N 26.783 5.247 16.506 0.224  -0.000 3.862  B    CVB 1  
CVB OB1  OB1  O 0 1 N N N 25.804 4.198 16.861 1.548  -0.001 4.376  OB1  CVB 2  
CVB OB2  OB2  O 0 1 N N N 26.961 6.188 17.660 -0.882 -0.000 4.752  OB2  CVB 3  
CVB CP1  CP1  C 0 1 Y N N 26.248 6.017 15.251 -0.015 -0.000 2.310  CP1  CVB 4  
CVB CP2  CP2  C 0 1 Y N N 25.842 5.306 14.127 -1.316 0.000  1.807  CP2  CVB 5  
CVB CP3  CP3  C 0 1 Y N N 25.333 5.950 12.999 -1.529 0.000  0.447  CP3  CVB 6  
CVB CP4  CP4  C 0 1 Y N N 25.236 7.375 13.017 -0.439 -0.000 -0.430 CP4  CVB 7  
CVB CX1  CX1  C 0 1 N N N 24.710 8.148 11.887 -0.664 -0.000 -1.885 CX1  CVB 8  
CVB CX2  CX2  C 0 1 N N N 24.268 7.596 10.734 0.385  -0.000 -2.730 CX2  CVB 9  
CVB CX3  CX3  C 0 1 N N N 23.767 8.473 9.681  0.161  -0.000 -4.177 CX3  CVB 10 
CVB OX1  OX1  O 0 1 N N N 24.454 8.626 8.541  1.213  -0.000 -5.022 OX1  CVB 11 
CVB OX2  OX2  O 0 1 N N N 22.710 9.093 9.847  -0.971 0.000  -4.617 OX2  CVB 12 
CVB CP5  CP5  C 0 1 Y N N 25.664 8.065 14.179 0.864  -0.000 0.076  CP5  CVB 13 
CVB CP6  CP6  C 0 1 Y N N 26.154 7.388 15.258 1.072  0.004  1.438  CP6  CVB 14 
CVB HO11 1HO1 H 0 0 N N N 25.691 3.602 16.130 1.474  -0.001 5.340  HO11 CVB 15 
CVB HO21 1HO2 H 0 0 N N N 27.590 6.862 17.432 -0.520 -0.000 5.648  HO21 CVB 16 
CVB HC21 1HC2 H 0 0 N N N 25.926 4.206 14.130 -2.157 0.000  2.485  HC21 CVB 17 
CVB HC31 1HC3 H 0 0 N N N 25.019 5.355 12.125 -2.536 -0.000 0.057  HC31 CVB 18 
CVB HX11 1HX1 H 0 0 N N N 24.640 9.249 11.906 -1.671 0.000  -2.276 HX11 CVB 19 
CVB HX21 1HX2 H 0 0 N N N 24.313 6.497 10.657 1.392  -0.001 -2.339 HX21 CVB 20 
CVB H11  1H1  H 0 1 N N N 24.128 9.197 7.855  1.065  -0.000 -5.978 H11  CVB 21 
CVB HC51 1HC5 H 0 0 N N N 25.614 9.165 14.246 1.706  -0.001 -0.598 HC51 CVB 22 
CVB HC61 1HC6 H 0 0 N N N 26.478 7.956 16.146 2.078  0.005  1.830  HC61 CVB 23 
# 
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 
CVB B   OB1  SING N N 1  
CVB B   OB2  SING N N 2  
CVB B   CP1  SING N N 3  
CVB OB1 HO11 SING N N 4  
CVB OB2 HO21 SING N N 5  
CVB CP1 CP2  DOUB Y N 6  
CVB CP1 CP6  SING Y N 7  
CVB CP2 CP3  SING Y N 8  
CVB CP2 HC21 SING N N 9  
CVB CP3 CP4  DOUB Y N 10 
CVB CP3 HC31 SING N N 11 
CVB CP4 CX1  SING N N 12 
CVB CP4 CP5  SING Y N 13 
CVB CX1 CX2  DOUB N E 14 
CVB CX1 HX11 SING N N 15 
CVB CX2 CX3  SING N N 16 
CVB CX2 HX21 SING N N 17 
CVB CX3 OX1  SING N N 18 
CVB CX3 OX2  DOUB N N 19 
CVB OX1 H11  SING N N 20 
CVB CP5 CP6  DOUB Y N 21 
CVB CP5 HC51 SING N N 22 
CVB CP6 HC61 SING N N 23 
# 
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 
CVB SMILES           ACDLabs              10.04 O=C(O)\C=C\c1ccc(B(O)O)cc1                                                             
CVB InChI            InChI                1.02b InChI=1/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+/f/h11H 
CVB InChIKey         InChI                1.02b IEMLKNHGGSYOMP-RZRSQTFXDI                                                              
CVB SMILES_CANONICAL CACTVS               3.341 OB(O)c1ccc(\C=C\C(O)=O)cc1                                                             
CVB SMILES           CACTVS               3.341 OB(O)c1ccc(C=CC(O)=O)cc1                                                               
CVB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B(c1ccc(cc1)\C=C\C(=O)O)(O)O                                                           
CVB SMILES           "OpenEye OEToolkits" 1.5.0 B(c1ccc(cc1)C=CC(=O)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 
CVB "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid" 
CVB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid"  
# 
