data_0KG
# 
_chem_comp.id                                    0KG 
_chem_comp.name                                  "{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-02 
_chem_comp.pdbx_modified_date                    2013-07-26 
_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                        313.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0KG 
_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        4DHT 
_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 
0KG CAT CAT C 0 1 N N N 22.351 8.320  -11.223 -5.067 -0.948 0.859  CAT 0KG 1  
0KG CAS CAS C 0 1 N N N 21.694 6.935  -10.934 -6.319 -0.076 0.975  CAS 0KG 2  
0KG CAR CAR C 0 1 N N N 20.875 7.027  -9.637  -6.723 0.423  -0.414 CAR 0KG 3  
0KG CAQ CAQ C 0 1 N N N 21.736 7.384  -8.443  -5.581 1.247  -1.012 CAQ 0KG 4  
0KG CAU CAU C 0 1 N N N 22.610 8.627  -8.749  -4.329 0.375  -1.128 CAU 0KG 5  
0KG CAP CAP C 0 1 N N N 23.324 8.594  -10.096 -3.925 -0.124 0.261  CAP 0KG 6  
0KG NAN NAN N 0 1 N N N 23.953 9.903  -10.344 -2.726 -0.959 0.150  NAN 0KG 7  
0KG CAM CAM C 0 1 N N N 25.228 10.035 -10.678 -1.505 -0.387 0.142  CAM 0KG 8  
0KG OAO OAO O 0 1 N N N 26.003 9.080  -10.820 -1.399 0.818  0.226  OAO 0KG 9  
0KG CAL CAL C 0 1 N N N 25.804 11.477 -10.825 -0.272 -1.246 0.028  CAL 0KG 10 
0KG OAK OAK O 0 1 N N N 24.620 12.328 -11.013 0.890  -0.415 0.041  OAK 0KG 11 
0KG CAB CAB C 0 1 Y N N 24.739 13.684 -10.736 2.095  -1.037 -0.054 CAB 0KG 12 
0KG CAA CAA C 0 1 Y N N 26.013 14.258 -10.721 2.157  -2.418 -0.158 CAA 0KG 13 
0KG CAF CAF C 0 1 Y N N 26.119 15.633 -10.423 3.382  -3.049 -0.255 CAF 0KG 14 
0KG CAE CAE C 0 1 Y N N 24.961 16.359 -10.138 4.547  -2.303 -0.248 CAE 0KG 15 
0KG CAD CAD C 0 1 Y N N 23.669 15.772 -10.118 4.488  -0.925 -0.144 CAD 0KG 16 
0KG CAC CAC C 0 1 Y N N 23.616 14.404 -10.367 3.264  -0.290 -0.053 CAC 0KG 17 
0KG PAG PAG P 0 1 N N N 21.979 13.529 -10.429 3.187  1.518  0.075  PAG 0KG 18 
0KG OAI OAI O 0 1 N N N 20.916 14.597 -9.910  3.230  1.948  1.626  OAI 0KG 19 
0KG OAJ OAJ O 0 1 N N N 22.019 12.294 -9.466  4.444  2.164  -0.696 OAJ 0KG 20 
0KG OAH OAH O 0 1 N N N 21.689 13.115 -11.833 1.930  2.002  -0.537 OAH 0KG 21 
0KG H1  H1  H 0 1 N N N 22.885 8.291  -12.184 -4.779 -1.303 1.849  H1  0KG 22 
0KG H2  H2  H 0 1 N N N 21.580 9.104  -11.255 -5.276 -1.801 0.213  H2  0KG 23 
0KG H3  H3  H 0 1 N N N 21.032 6.660  -11.769 -7.132 -0.663 1.401  H3  0KG 24 
0KG H4  H4  H 0 1 N N N 22.478 6.172  -10.821 -6.109 0.777  1.620  H4  0KG 25 
0KG H5  H5  H 0 1 N N N 20.102 7.799  -9.760  -6.932 -0.430 -1.060 H5  0KG 26 
0KG H6  H6  H 0 1 N N N 20.396 6.055  -9.451  -7.615 1.044  -0.331 H6  0KG 27 
0KG H7  H7  H 0 1 N N N 21.087 7.602  -7.582  -5.869 1.603  -2.001 H7  0KG 28 
0KG H8  H8  H 0 1 N N N 22.390 6.533  -8.202  -5.371 2.100  -0.366 H8  0KG 29 
0KG H9  H9  H 0 1 N N N 23.372 8.711  -7.960  -4.538 -0.478 -1.773 H9  0KG 30 
0KG H10 H10 H 0 1 N N N 21.961 9.515  -8.728  -3.515 0.962  -1.554 H10 0KG 31 
0KG H11 H11 H 0 1 N N N 24.092 7.807  -10.079 -3.715 0.729  0.907  H11 0KG 32 
0KG H12 H12 H 0 1 N N N 23.393 10.727 -10.256 -2.811 -1.922 0.083  H12 0KG 33 
0KG H13 H13 H 0 1 N N N 26.472 11.542 -11.696 -0.233 -1.939 0.869  H13 0KG 34 
0KG H14 H14 H 0 1 N N N 26.354 11.770 -9.919  -0.306 -1.808 -0.905 H14 0KG 35 
0KG H15 H15 H 0 1 N N N 26.891 13.666 -10.932 1.247  -3.001 -0.163 H15 0KG 36 
0KG H16 H16 H 0 1 N N N 27.084 16.118 -10.415 3.431  -4.124 -0.336 H16 0KG 37 
0KG H17 H17 H 0 1 N N N 25.052 17.413 -9.923  5.504  -2.797 -0.324 H17 0KG 38 
0KG H18 H18 H 0 1 N N N 22.780 16.353 -9.921  5.398  -0.345 -0.138 H18 0KG 39 
0KG H19 H19 H 0 1 N N N 20.285 14.776 -10.597 4.028  1.663  2.092  H19 0KG 40 
0KG H20 H20 H 0 1 N N N 21.849 11.501 -9.960  4.467  3.131  -0.669 H20 0KG 41 
# 
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 
0KG OAH PAG DOUB N N 1  
0KG CAT CAS SING N N 2  
0KG CAT CAP SING N N 3  
0KG OAK CAL SING N N 4  
0KG OAK CAB SING N N 5  
0KG CAS CAR SING N N 6  
0KG CAL CAM SING N N 7  
0KG OAO CAM DOUB N N 8  
0KG CAB CAA DOUB Y N 9  
0KG CAB CAC SING Y N 10 
0KG CAA CAF SING Y N 11 
0KG CAM NAN SING N N 12 
0KG PAG CAC SING N N 13 
0KG PAG OAI SING N N 14 
0KG PAG OAJ SING N N 15 
0KG CAF CAE DOUB Y N 16 
0KG CAC CAD DOUB Y N 17 
0KG NAN CAP SING N N 18 
0KG CAE CAD SING Y N 19 
0KG CAP CAU SING N N 20 
0KG CAR CAQ SING N N 21 
0KG CAU CAQ SING N N 22 
0KG CAT H1  SING N N 23 
0KG CAT H2  SING N N 24 
0KG CAS H3  SING N N 25 
0KG CAS H4  SING N N 26 
0KG CAR H5  SING N N 27 
0KG CAR H6  SING N N 28 
0KG CAQ H7  SING N N 29 
0KG CAQ H8  SING N N 30 
0KG CAU H9  SING N N 31 
0KG CAU H10 SING N N 32 
0KG CAP H11 SING N N 33 
0KG NAN H12 SING N N 34 
0KG CAL H13 SING N N 35 
0KG CAL H14 SING N N 36 
0KG CAA H15 SING N N 37 
0KG CAF H16 SING N N 38 
0KG CAE H17 SING N N 39 
0KG CAD H18 SING N N 40 
0KG OAI H19 SING N N 41 
0KG OAJ H20 SING N N 42 
# 
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 
0KG SMILES           ACDLabs              12.01 "O=C(NC1CCCCC1)COc2ccccc2P(=O)(O)O"                                                                                                 
0KG InChI            InChI                1.03  "InChI=1S/C14H20NO5P/c16-14(15-11-6-2-1-3-7-11)10-20-12-8-4-5-9-13(12)21(17,18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)(H2,17,18,19)" 
0KG InChIKey         InChI                1.03  BDUNSMHXJWSVKK-UHFFFAOYSA-N                                                                                                         
0KG SMILES_CANONICAL CACTVS               3.370 "O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2"                                                                                               
0KG SMILES           CACTVS               3.370 "O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2"                                                                                               
0KG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O"                                                                                             
0KG SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=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 
0KG "SYSTEMATIC NAME" ACDLabs              12.01 "{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid"            
0KG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]phenyl]phosphonic 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 
0KG "Create component" 2012-02-02 RCSB 
0KG "Initial release"  2013-07-31 RCSB 
# 
