data_HLN
# 
_chem_comp.id                                    HLN 
_chem_comp.name                                  "hexyl(naphthalen-2-yloxy)phosphinic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-14 
_chem_comp.pdbx_modified_date                    2013-01-18 
_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                        292.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HLN 
_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        4E3T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
HLN CAA CAA C 0 1 N N N 10.350 32.169 30.269 8.414  -0.359 -0.959 CAA HLN 1  
HLN CAB CAB C 0 1 N N N 11.637 31.565 30.735 7.340  -0.128 0.106  CAB HLN 2  
HLN CAC CAC C 0 1 N N N 12.102 31.590 32.163 5.955  -0.210 -0.539 CAC HLN 3  
HLN CAD CAD C 0 1 N N N 12.888 30.431 32.690 4.881  0.022  0.526  CAD HLN 4  
HLN CAE CAE C 0 1 N N N 12.690 30.056 34.138 3.497  -0.060 -0.120 CAE HLN 5  
HLN CAF CAF C 0 1 N N N 11.776 28.894 34.425 2.423  0.171  0.945  CAF HLN 6  
HLN PAG PAG P 0 1 N N N 10.582 29.046 35.848 0.773  0.073  0.176  PAG HLN 7  
HLN OAH OAH O 0 1 N N N 10.937 28.073 37.097 0.521  -1.422 -0.366 OAH HLN 8  
HLN OAI OAI O 0 1 N N N 9.192  28.608 35.346 0.698  1.026  -0.954 OAI HLN 9  
HLN OAJ OAJ O 0 1 N N N 10.492 30.575 36.142 -0.351 0.446  1.267  OAJ HLN 10 
HLN CAR CAR C 0 1 Y N N 9.332  31.347 36.057 -1.611 0.507  0.763  CAR HLN 11 
HLN CAQ CAQ C 0 1 Y N N 8.273  31.118 36.941 -2.387 -0.617 0.752  CAQ HLN 12 
HLN CAK CAK C 0 1 Y N N 7.077  31.902 36.915 -3.691 -0.556 0.232  CAK HLN 13 
HLN CAP CAP C 0 1 Y N N 6.016  31.618 37.835 -4.519 -1.691 0.204  CAP HLN 14 
HLN CAO CAO C 0 1 Y N N 4.851  32.388 37.815 -5.777 -1.595 -0.307 CAO HLN 15 
HLN CAN CAN C 0 1 Y N N 4.739  33.443 36.909 -6.258 -0.386 -0.805 CAN HLN 16 
HLN CAM CAM C 0 1 Y N N 5.772  33.707 36.007 -5.484 0.734  -0.795 CAM HLN 17 
HLN CAL CAL C 0 1 Y N N 6.963  32.925 36.020 -4.181 0.674  -0.275 CAL HLN 18 
HLN CAT CAT C 0 1 Y N N 8.044  33.189 35.118 -3.354 1.811  -0.247 CAT HLN 19 
HLN CAS CAS C 0 1 Y N N 9.209  32.408 35.143 -2.099 1.720  0.269  CAS HLN 20 
HLN H1  H1  H 0 1 N N N 10.244 32.017 29.185 9.400  -0.301 -0.499 H1  HLN 21 
HLN H2  H2  H 0 1 N N N 9.509  31.688 30.790 8.278  -1.345 -1.403 H2  HLN 22 
HLN H3  H3  H 0 1 N N N 10.350 33.247 30.489 8.328  0.404  -1.733 H3  HLN 23 
HLN H4  H4  H 0 1 N N N 11.588 30.502 30.455 7.425  -0.891 0.880  H4  HLN 24 
HLN H5  H5  H 0 1 N N N 12.428 32.061 30.154 7.476  0.858  0.551  H5  HLN 25 
HLN H6  H6  H 0 1 N N N 12.729 32.486 32.282 5.870  0.553  -1.313 H6  HLN 26 
HLN H7  H7  H 0 1 N N N 11.205 31.684 32.793 5.819  -1.196 -0.984 H7  HLN 27 
HLN H8  H8  H 0 1 N N N 12.626 29.552 32.083 4.967  -0.741 1.300  H8  HLN 28 
HLN H9  H9  H 0 1 N N N 13.954 30.666 32.553 5.017  1.008  0.970  H9  HLN 29 
HLN H10 H10 H 0 1 N N N 13.678 29.812 34.556 3.411  0.702  -0.894 H10 HLN 30 
HLN H11 H11 H 0 1 N N N 12.280 30.936 34.656 3.361  -1.046 -0.565 H11 HLN 31 
HLN H12 H12 H 0 1 N N N 11.181 28.715 33.517 2.509  -0.592 1.719  H12 HLN 32 
HLN H13 H13 H 0 1 N N N 12.413 28.019 34.625 2.559  1.157  1.390  H13 HLN 33 
HLN H14 H14 H 0 1 N N N 10.222 27.463 37.237 0.555  -2.100 0.323  H14 HLN 34 
HLN H15 H15 H 0 1 N N N 8.361  30.323 37.667 -2.001 -1.548 1.141  H15 HLN 35 
HLN H16 H16 H 0 1 N N N 6.117  30.809 38.543 -4.159 -2.635 0.586  H16 HLN 36 
HLN H17 H17 H 0 1 N N N 4.042  32.168 38.496 -6.411 -2.469 -0.327 H17 HLN 37 
HLN H18 H18 H 0 1 N N N 3.851  34.057 36.905 -7.260 -0.337 -1.206 H18 HLN 38 
HLN H19 H19 H 0 1 N N N 5.667  34.511 35.293 -5.871 1.664  -1.184 H19 HLN 39 
HLN H20 H20 H 0 1 N N N 7.961  34.000 34.409 -3.718 2.755  -0.626 H20 HLN 40 
HLN H21 H21 H 0 1 N N N 10.015 32.623 34.457 -1.467 2.596  0.288  H21 HLN 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 
HLN CAA CAB SING N N 1  
HLN CAB CAC SING N N 2  
HLN CAC CAD SING N N 3  
HLN CAD CAE SING N N 4  
HLN CAE CAF SING N N 5  
HLN CAF PAG SING N N 6  
HLN CAT CAS DOUB Y N 7  
HLN CAT CAL SING Y N 8  
HLN CAS CAR SING Y N 9  
HLN OAI PAG DOUB N N 10 
HLN PAG OAJ SING N N 11 
HLN PAG OAH SING N N 12 
HLN CAM CAL DOUB Y N 13 
HLN CAM CAN SING Y N 14 
HLN CAL CAK SING Y N 15 
HLN CAR OAJ SING N N 16 
HLN CAR CAQ DOUB Y N 17 
HLN CAN CAO DOUB Y N 18 
HLN CAK CAQ SING Y N 19 
HLN CAK CAP DOUB Y N 20 
HLN CAO CAP SING Y N 21 
HLN CAA H1  SING N N 22 
HLN CAA H2  SING N N 23 
HLN CAA H3  SING N N 24 
HLN CAB H4  SING N N 25 
HLN CAB H5  SING N N 26 
HLN CAC H6  SING N N 27 
HLN CAC H7  SING N N 28 
HLN CAD H8  SING N N 29 
HLN CAD H9  SING N N 30 
HLN CAE H10 SING N N 31 
HLN CAE H11 SING N N 32 
HLN CAF H12 SING N N 33 
HLN CAF H13 SING N N 34 
HLN OAH H14 SING N N 35 
HLN CAQ H15 SING N N 36 
HLN CAP H16 SING N N 37 
HLN CAO H17 SING N N 38 
HLN CAN H18 SING N N 39 
HLN CAM H19 SING N N 40 
HLN CAT H20 SING N N 41 
HLN CAS H21 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 
HLN SMILES           ACDLabs              12.01 "O=P(O)(Oc2ccc1c(cccc1)c2)CCCCCC"                                                                                     
HLN InChI            InChI                1.03  "InChI=1S/C16H21O3P/c1-2-3-4-7-12-20(17,18)19-16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,17,18)" 
HLN InChIKey         InChI                1.03  UBECMGZHZQOIIW-UHFFFAOYSA-N                                                                                           
HLN SMILES_CANONICAL CACTVS               3.370 "CCCCCC[P](O)(=O)Oc1ccc2ccccc2c1"                                                                                     
HLN SMILES           CACTVS               3.370 "CCCCCC[P](O)(=O)Oc1ccc2ccccc2c1"                                                                                     
HLN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCP(=O)(O)Oc1ccc2ccccc2c1"                                                                                       
HLN SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCP(=O)(O)Oc1ccc2ccccc2c1"                                                                                       
# 
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 
HLN "SYSTEMATIC NAME" ACDLabs              12.01 "naphthalen-2-yl hydrogen (R)-hexylphosphonate" 
HLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "hexyl(naphthalen-2-yloxy)phosphinic 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 
HLN "Create component" 2012-03-14 PDBJ 
HLN "Initial release"  2013-01-18 RCSB 
# 
