data_Q04
# 
_chem_comp.id                                    Q04 
_chem_comp.name                                  "[(1R)-1-amino-2-cyclohexylethyl]phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18 N O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-06 
_chem_comp.pdbx_modified_date                    2015-03-20 
_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                        207.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q04 
_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        4U70 
_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 
Q04 O   O1  O 0 1 N N N 20.545 -3.099 11.482 2.560  -0.003 -1.789 O   Q04 1  
Q04 P   P1  P 0 1 N N N 21.905 -2.574 11.395 2.507  0.042  -0.180 P   Q04 2  
Q04 O1  O2  O 0 1 N N N 22.560 -2.142 12.766 3.570  -1.007 0.422  O1  Q04 3  
Q04 O2  O3  O 0 1 N N N 21.901 -1.267 10.475 2.842  1.406  0.286  O2  Q04 4  
Q04 C   C1  C 0 1 N N R 23.056 -3.605 10.572 0.831  -0.398 0.385  C   Q04 5  
Q04 N   N1  N 0 1 N N N 24.181 -2.931 10.035 0.818  -0.491 1.851  N   Q04 6  
Q04 C1  C2  C 0 1 N N N 23.478 -4.695 11.573 -0.159 0.677  -0.067 C1  Q04 7  
Q04 C2  C3  C 0 1 N N N 23.874 -6.047 11.040 -1.582 0.242  0.289  C2  Q04 8  
Q04 C7  C4  C 0 1 N N N 24.461 -6.609 12.346 -2.558 1.374  -0.037 C7  Q04 9  
Q04 C6  C5  C 0 1 N N N 25.439 -7.623 11.756 -3.981 0.939  0.319  C6  Q04 10 
Q04 C5  C6  C 0 1 N N N 24.621 -8.784 11.202 -4.352 -0.304 -0.493 C5  Q04 11 
Q04 C4  C7  C 0 1 N N N 23.664 -8.358 10.137 -3.376 -1.436 -0.166 C4  Q04 12 
Q04 C3  C8  C 0 1 N N N 22.908 -7.074 10.570 -1.953 -1.001 -0.522 C3  Q04 13 
Q04 H1  H1  H 0 1 N N N 19.960 -2.549 10.974 3.401  0.294  -2.163 H1  Q04 14 
Q04 H2  H2  H 0 1 N N N 22.796 -1.223 12.729 3.411  -1.923 0.157  H2  Q04 15 
Q04 H3  H3  H 0 1 N N N 22.495 -4.090 9.760  0.544  -1.359 -0.042 H3  Q04 16 
Q04 H4  H4  H 0 1 N N N 24.783 -3.591 9.586  1.080  0.387  2.272  H4  Q04 17 
Q04 H5  H5  H 0 1 N N N 23.875 -2.251 9.368  -0.084 -0.797 2.186  H5  Q04 18 
Q04 H7  H7  H 0 1 N N N 24.338 -4.303 12.136 0.070  1.617  0.436  H7  Q04 19 
Q04 H8  H8  H 0 1 N N N 22.632 -4.851 12.258 -0.080 0.814  -1.145 H8  Q04 20 
Q04 H9  H9  H 0 1 N N N 24.682 -5.930 10.303 -1.636 0.011  1.353  H9  Q04 21 
Q04 H10 H10 H 0 1 N N N 24.975 -5.834 12.933 -2.293 2.260  0.541  H10 Q04 22 
Q04 H11 H11 H 0 1 N N N 23.693 -7.092 12.969 -2.504 1.605  -1.101 H11 Q04 23 
Q04 H12 H12 H 0 1 N N N 26.122 -7.985 12.539 -4.035 0.709  1.383  H12 Q04 24 
Q04 H13 H13 H 0 1 N N N 26.022 -7.156 10.949 -4.676 1.746  0.086  H13 Q04 25 
Q04 H14 H14 H 0 1 N N N 24.051 -9.238 12.026 -5.366 -0.613 -0.239 H14 Q04 26 
Q04 H15 H15 H 0 1 N N N 25.310 -9.529 10.778 -4.298 -0.073 -1.556 H15 Q04 27 
Q04 H16 H16 H 0 1 N N N 22.937 -9.164 9.960  -3.430 -1.667 0.898  H16 Q04 28 
Q04 H17 H17 H 0 1 N N N 24.220 -8.156 9.210  -3.641 -2.321 -0.744 H17 Q04 29 
Q04 H18 H18 H 0 1 N N N 22.344 -6.678 9.713  -1.899 -0.770 -1.586 H18 Q04 30 
Q04 H19 H19 H 0 1 N N N 22.212 -7.319 11.386 -1.258 -1.808 -0.289 H19 Q04 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 
Q04 N  C   SING N N 1  
Q04 C4 C3  SING N N 2  
Q04 C4 C5  SING N N 3  
Q04 O2 P   DOUB N N 4  
Q04 C3 C2  SING N N 5  
Q04 C  P   SING N N 6  
Q04 C  C1  SING N N 7  
Q04 C2 C1  SING N N 8  
Q04 C2 C7  SING N N 9  
Q04 C5 C6  SING N N 10 
Q04 P  O   SING N N 11 
Q04 P  O1  SING N N 12 
Q04 C6 C7  SING N N 13 
Q04 O  H1  SING N N 14 
Q04 O1 H2  SING N N 15 
Q04 C  H3  SING N N 16 
Q04 N  H4  SING N N 17 
Q04 N  H5  SING N N 18 
Q04 C1 H7  SING N N 19 
Q04 C1 H8  SING N N 20 
Q04 C2 H9  SING N N 21 
Q04 C7 H10 SING N N 22 
Q04 C7 H11 SING N N 23 
Q04 C6 H12 SING N N 24 
Q04 C6 H13 SING N N 25 
Q04 C5 H14 SING N N 26 
Q04 C5 H15 SING N N 27 
Q04 C4 H16 SING N N 28 
Q04 C4 H17 SING N N 29 
Q04 C3 H18 SING N N 30 
Q04 C3 H19 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 
Q04 SMILES           ACDLabs              12.01 "O=P(O)(O)C(N)CC1CCCCC1"                                                                    
Q04 InChI            InChI                1.03  "InChI=1S/C8H18NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,9H2,(H2,10,11,12)/t8-/m1/s1" 
Q04 InChIKey         InChI                1.03  VWVYLBIQWASACG-MRVPVSSYSA-N                                                                 
Q04 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CC1CCCCC1)[P](O)(O)=O"                                                             
Q04 SMILES           CACTVS               3.385 "N[CH](CC1CCCCC1)[P](O)(O)=O"                                                               
Q04 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)C[C@H](N)P(=O)(O)O"                                                              
Q04 SMILES           "OpenEye OEToolkits" 1.9.2 "C1CCC(CC1)CC(N)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 
Q04 "SYSTEMATIC NAME" ACDLabs              12.01 "[(1R)-1-amino-2-cyclohexylethyl]phosphonic acid"   
Q04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R)-1-azanyl-2-cyclohexyl-ethyl]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 
Q04 "Create component"  2014-08-06 RCSB 
Q04 "Modify descriptor" 2014-09-05 RCSB 
Q04 "Initial release"   2015-03-25 RCSB 
# 
