data_KRT
# 
_chem_comp.id                                    KRT 
_chem_comp.name                                  "(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic 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                     2019-06-19 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                     KRT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6S1S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
KRT O01 O1 O 0 1 N N N N N N 80.224 41.314 118.818 -4.035 -1.583 0.002  O01 KRT 1  
KRT C02 C1 C 0 1 N N N N N N 80.524 42.375 119.455 -3.978 -0.368 -0.003 C02 KRT 2  
KRT O03 O2 O 0 1 N N N N N N 81.348 43.201 119.003 -5.114 0.360  -0.002 O03 KRT 3  
KRT C04 C2 C 0 1 N N N N N N 79.804 42.682 120.753 -2.679 0.303  -0.003 C04 KRT 4  
KRT C05 C3 C 0 1 N N N N N N 80.359 43.273 121.784 -1.543 -0.425 0.002  C05 KRT 5  
KRT C06 C4 C 0 1 Y N N N N N 79.447 43.535 122.986 -0.236 0.251  0.001  C06 KRT 6  
KRT C07 C5 C 0 1 Y N N N N N 79.545 44.736 123.626 -0.168 1.649  0.002  C07 KRT 7  
KRT C08 C6 C 0 1 Y N N N N N 78.717 44.982 124.721 1.059  2.282  0.001  C08 KRT 8  
KRT C09 C7 C 0 1 Y N N N N N 77.765 44.035 125.110 2.225  1.541  -0.000 C09 KRT 9  
KRT C10 C8 C 0 1 Y N N N N N 77.651 42.827 124.474 2.172  0.147  -0.000 C10 KRT 10 
KRT B12 B1 B 0 1 N N N N N N 76.517 41.747 124.916 3.500  -0.690 -0.001 B12 KRT 11 
KRT O13 O3 O 0 1 N N N N N N 75.374 42.267 125.519 4.756  -0.028 -0.002 O13 KRT 12 
KRT O14 O4 O 0 1 N N N N N N 76.262 40.761 123.954 3.445  -2.109 -0.001 O14 KRT 13 
KRT C11 C9 C 0 1 Y N N N N N 78.509 42.586 123.416 0.941  -0.500 0.006  C11 KRT 14 
KRT H1  H1 H 0 1 N N N N N N 81.672 42.898 118.163 -5.922 -0.171 0.002  H1  KRT 15 
KRT H2  H2 H 0 1 N N N N N N 78.766 42.395 120.834 -2.629 1.382  -0.007 H2  KRT 16 
KRT H3  H3 H 0 1 N N N N N N 81.401 43.559 121.785 -1.594 -1.504 0.006  H3  KRT 17 
KRT H4  H4 H 0 1 N N N N N N 80.250 45.482 123.291 -1.076 2.233  0.003  H4  KRT 18 
KRT H5  H5 H 0 1 N N N N N N 78.812 45.907 125.270 1.107  3.361  0.001  H5  KRT 19 
KRT H6  H6 H 0 1 N N N N N N 77.103 44.261 125.933 3.181  2.043  -0.002 H6  KRT 20 
KRT H7  H7 H 0 1 N N N N N N 75.623 42.926 126.156 5.516  -0.627 -0.003 H7  KRT 21 
KRT H8  H8 H 0 1 N N N N N N 75.594 40.168 124.277 4.313  -2.536 -0.002 H8  KRT 22 
KRT H9  H9 H 0 1 N N N N N N 78.454 41.636 122.905 0.896  -1.579 0.010  H9  KRT 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 
KRT O01 C02 DOUB N N 1  
KRT O03 C02 SING N N 2  
KRT C02 C04 SING N N 3  
KRT C04 C05 DOUB N E 4  
KRT C05 C06 SING N N 5  
KRT C06 C11 DOUB Y N 6  
KRT C06 C07 SING Y N 7  
KRT C11 C10 SING Y N 8  
KRT C07 C08 DOUB Y N 9  
KRT O14 B12 SING N N 10 
KRT C10 B12 SING N N 11 
KRT C10 C09 DOUB Y N 12 
KRT C08 C09 SING Y N 13 
KRT B12 O13 SING N N 14 
KRT O03 H1  SING N N 15 
KRT C04 H2  SING N N 16 
KRT C05 H3  SING N N 17 
KRT C07 H4  SING N N 18 
KRT C08 H5  SING N N 19 
KRT C09 H6  SING N N 20 
KRT O13 H7  SING N N 21 
KRT O14 H8  SING N N 22 
KRT C11 H9  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 
KRT InChI            InChI                1.03  "InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+" 
KRT InChIKey         InChI                1.03  QCHIEOGZUMAQKI-SNAWJCMRSA-N                                                        
KRT SMILES_CANONICAL CACTVS               3.385 "OB(O)c1cccc(/C=C/C(O)=O)c1"                                                       
KRT SMILES           CACTVS               3.385 "OB(O)c1cccc(C=CC(O)=O)c1"                                                         
KRT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)/C=C/C(=O)O)(O)O"                                                     
KRT SMILES           "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)C=CC(=O)O)(O)O"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           KRT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic 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 
KRT "Create component" 2019-06-19 PDBE 
KRT "Initial release"  2019-10-09 RCSB 
KRT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KRT 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               B12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
