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 #