data_61H
# 
_chem_comp.id                                    61H 
_chem_comp.name                                  "(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-13 
_chem_comp.pdbx_modified_date                    2016-02-26 
_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                        358.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     61H 
_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        5HCH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
61H P     P1  P 0 1 N N N -29.440 65.901 71.821 5.421  -1.850 -0.249 P     61H 1  
61H O1P   O1  O 0 1 N N N -28.350 65.739 72.806 5.012  -2.528 1.001  O1P   61H 2  
61H O2P   O2  O 0 1 N N N -29.382 67.186 71.093 5.319  -2.884 -1.479 O2P   61H 3  
61H "O5'" O3  O 0 1 N N N -30.323 64.690 71.324 4.450  -0.595 -0.521 "O5'" 61H 4  
61H "C5'" C1  C 0 1 N N N -30.116 64.187 70.024 4.074  0.333  0.498  "C5'" 61H 5  
61H "C4'" C2  C 0 1 N N R -31.478 63.994 69.353 3.149  1.397  -0.097 "C4'" 61H 6  
61H "O4'" O4  O 0 1 N N N -32.423 65.005 69.655 1.905  0.796  -0.495 "O4'" 61H 7  
61H "C1'" C3  C 0 1 N N R -33.435 64.781 68.712 0.871  1.778  -0.268 "C1'" 61H 8  
61H C1    C4  C 0 1 Y N N -34.428 65.914 68.729 -0.475 1.112  -0.148 C1    61H 9  
61H C2    C5  C 0 1 Y N N -34.123 67.112 69.349 -1.572 1.710  -0.696 C2    61H 10 
61H C3    C6  C 0 1 Y N N -35.050 68.140 69.356 -2.827 1.094  -0.587 C3    61H 11 
61H C4    C7  C 0 1 Y N N -34.709 69.323 69.983 -3.981 1.691  -1.147 C4    61H 12 
61H C5    C8  C 0 1 Y N N -35.606 70.372 70.012 -5.192 1.107  -1.048 C5    61H 13 
61H C6    C9  C 0 1 Y N N -36.846 70.233 69.412 -5.364 -0.128 -0.381 C6    61H 14 
61H C7    C10 C 0 1 Y N N -37.711 71.301 69.464 -6.628 -0.725 -0.284 C7    61H 15 
61H C8    C11 C 0 1 Y N N -38.955 71.219 68.885 -6.766 -1.917 0.366  C8    61H 16 
61H C9    C12 C 0 1 Y N N -39.338 70.051 68.245 -5.667 -2.550 0.936  C9    61H 17 
61H C10   C13 C 0 1 Y N N -38.467 68.961 68.188 -4.422 -1.994 0.858  C10   61H 18 
61H C11   C14 C 0 1 Y N N -37.203 69.047 68.777 -4.249 -0.775 0.199  C11   61H 19 
61H C12   C15 C 0 1 Y N N -36.292 67.995 68.753 -2.932 -0.140 0.092  C12   61H 20 
61H C13   C16 C 0 1 Y N N -36.594 66.788 68.134 -1.791 -0.727 0.643  C13   61H 21 
61H C14   C17 C 0 1 Y N N -35.665 65.756 68.125 -0.582 -0.105 0.515  C14   61H 22 
61H "C3'" C18 C 0 1 N N S -31.472 63.998 67.826 2.824  2.463  0.966  "C3'" 61H 23 
61H "C2'" C19 C 0 1 N N N -32.736 64.701 67.375 1.280  2.429  1.079  "C2'" 61H 24 
61H "O3'" O5  O 0 1 N N N -31.456 62.884 67.327 3.268  3.751  0.536  "O3'" 61H 25 
61H H1    H1  H 0 1 N N N -30.393 66.349 72.773 6.760  -1.394 -0.124 H1    61H 26 
61H H2    H2  H 0 1 N N N -28.636 67.689 71.397 5.879  -3.667 -1.382 H2    61H 27 
61H H3    H3  H 0 1 N N N -29.590 63.222 70.079 3.554  -0.195 1.296  H3    61H 28 
61H H4    H4  H 0 1 N N N -29.514 64.900 69.442 4.967  0.812  0.900  H4    61H 29 
61H H5    H5  H 0 1 N N N -31.875 63.022 69.682 3.627  1.863  -0.959 H5    61H 30 
61H H6    H6  H 0 1 N N N -33.956 63.833 68.910 0.863  2.518  -1.068 H6    61H 31 
61H H7    H7  H 0 1 N N N -33.164 67.245 69.827 -1.474 2.654  -1.212 H7    61H 32 
61H H8    H8  H 0 1 N N N -33.741 69.427 70.450 -3.889 2.635  -1.664 H8    61H 33 
61H H9    H9  H 0 1 N N N -35.341 71.298 70.501 -6.050 1.594  -1.488 H9    61H 34 
61H H10   H10 H 0 1 N N N -37.411 72.210 69.963 -7.490 -0.244 -0.721 H10   61H 35 
61H H11   H11 H 0 1 N N N -39.630 72.061 68.929 -7.741 -2.375 0.438  H11   61H 36 
61H H12   H12 H 0 1 N N N -40.314 69.983 67.788 -5.800 -3.493 1.446  H12   61H 37 
61H H13   H13 H 0 1 N N N -38.770 68.052 67.689 -3.576 -2.494 1.304  H13   61H 38 
61H H14   H14 H 0 1 N N N -37.554 66.652 67.659 -1.864 -1.670 1.164  H14   61H 39 
61H H15   H15 H 0 1 N N N -35.909 64.821 67.643 0.300  -0.560 0.941  H15   61H 40 
61H H16   H16 H 0 1 N N N -30.617 64.609 67.501 3.282  2.202  1.921  H16   61H 41 
61H H17   H17 H 0 1 N N N -32.530 65.696 66.955 0.874  3.436  1.163  H17   61H 42 
61H H18   H18 H 0 1 N N N -33.304 64.105 66.645 0.965  1.812  1.920  H18   61H 43 
61H H19   H19 H 0 1 N N N -30.669 62.426 67.599 3.089  4.461  1.168  H19   61H 44 
# 
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 
61H "O3'" "C3'" SING N N 1  
61H "C2'" "C3'" SING N N 2  
61H "C2'" "C1'" SING N N 3  
61H "C3'" "C4'" SING N N 4  
61H C14   C13   DOUB Y N 5  
61H C14   C1    SING Y N 6  
61H C13   C12   SING Y N 7  
61H C10   C9    DOUB Y N 8  
61H C10   C11   SING Y N 9  
61H C9    C8    SING Y N 10 
61H "C1'" C1    SING N N 11 
61H "C1'" "O4'" SING N N 12 
61H C1    C2    DOUB Y N 13 
61H C12   C11   DOUB Y N 14 
61H C12   C3    SING Y N 15 
61H C11   C6    SING Y N 16 
61H C8    C7    DOUB Y N 17 
61H C2    C3    SING Y N 18 
61H "C4'" "O4'" SING N N 19 
61H "C4'" "C5'" SING N N 20 
61H C3    C4    DOUB Y N 21 
61H C6    C7    SING Y N 22 
61H C6    C5    DOUB Y N 23 
61H C4    C5    SING Y N 24 
61H "C5'" "O5'" SING N N 25 
61H O2P   P     SING N N 26 
61H "O5'" P     SING N N 27 
61H P     O1P   DOUB N N 28 
61H P     H1    SING N N 29 
61H O2P   H2    SING N N 30 
61H "C5'" H3    SING N N 31 
61H "C5'" H4    SING N N 32 
61H "C4'" H5    SING N N 33 
61H "C1'" H6    SING N N 34 
61H C2    H7    SING N N 35 
61H C4    H8    SING N N 36 
61H C5    H9    SING N N 37 
61H C7    H10   SING N N 38 
61H C8    H11   SING N N 39 
61H C9    H12   SING N N 40 
61H C10   H13   SING N N 41 
61H C13   H14   SING N N 42 
61H C14   H15   SING N N 43 
61H "C3'" H16   SING N N 44 
61H "C2'" H17   SING N N 45 
61H "C2'" H18   SING N N 46 
61H "O3'" H19   SING N N 47 
# 
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 
61H SMILES           ACDLabs              12.01 "P(=O)(O)OCC4OC(c3cc2ccc1ccccc1c2cc3)CC4O"                                                                                                              
61H InChI            InChI                1.03  "InChI=1S/C19H19O5P/c20-17-10-18(24-19(17)11-23-25(21)22)14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-20,25H,10-11H2,(H,21,22)/t17-,18+,19+/m0/s1" 
61H InChIKey         InChI                1.03  LOPGFTBXKTZFOQ-IPMKNSEASA-N                                                                                                                             
61H SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)=O)c2ccc3c(ccc4ccccc34)c2"                                                                                             
61H SMILES           CACTVS               3.385 "O[CH]1C[CH](O[CH]1CO[PH](O)=O)c2ccc3c(ccc4ccccc34)c2"                                                                                                  
61H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)ccc3c2ccc(c3)[C@H]4C[C@@H]([C@H](O4)COP(=O)O)O"                                                                                             
61H SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)ccc3c2ccc(c3)C4CC(C(O4)COP(=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 
61H "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol" 
61H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R},3~{S},5~{R})-3-oxidanyl-5-phenanthren-2-yl-oxolan-2-yl]methoxyphosphinic 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 
61H "Create component" 2016-01-13 EBI  
61H "Initial release"  2016-03-02 RCSB 
# 
