data_CF5 # _chem_comp.id CF5 _chem_comp.name ;COFORMYCIN 5'-PHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N4 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 364.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CF5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2A3L _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 CF5 O1P O1P O 0 1 N N N -13.565 -36.906 -17.466 -5.916 -0.173 0.129 O1P CF5 1 CF5 P P P 0 1 N N N -14.125 -38.101 -16.506 -5.023 0.950 -0.236 P CF5 2 CF5 O3P O3P O 0 1 N N N -15.391 -39.086 -17.414 -4.749 1.861 1.063 O3P CF5 3 CF5 O2P O2P O 0 1 N N N -12.610 -38.998 -15.925 -5.723 1.842 -1.379 O2P CF5 4 CF5 O5S O5S O 0 1 N N N -14.895 -37.457 -15.245 -3.627 0.369 -0.788 O5S CF5 5 CF5 C5S C5S C 0 1 N N N -16.280 -37.724 -14.991 -3.115 -0.504 0.221 C5S CF5 6 CF5 C4S C4S C 0 1 N N R -16.849 -36.666 -14.082 -1.782 -1.094 -0.244 C4S CF5 7 CF5 C3S C3S C 0 1 N N S -17.494 -37.260 -12.826 -1.231 -2.079 0.811 C3S CF5 8 CF5 O3S O3S O 0 1 N N N -16.768 -36.864 -11.687 -1.542 -3.426 0.449 O3S CF5 9 CF5 O4S O4S O 0 1 N N N -17.867 -35.834 -14.722 -0.781 -0.058 -0.340 O4S CF5 10 CF5 C1S C1S C 0 1 N N R -19.165 -35.973 -14.134 0.487 -0.749 -0.290 C1S CF5 11 CF5 C2S C2S C 0 1 N N R -18.910 -36.729 -12.862 0.298 -1.848 0.778 C2S CF5 12 CF5 O2S O2S O 0 1 N N N -19.142 -35.874 -11.770 0.978 -3.047 0.398 O2S CF5 13 CF5 N3 N3 N 0 1 Y N N -20.087 -36.908 -14.821 1.554 0.173 0.109 N3 CF5 14 CF5 C2 C2 C 0 1 Y N N -19.871 -37.674 -15.932 1.400 1.338 0.786 C2 CF5 15 CF5 C10 C10 C 0 1 Y N N -21.347 -37.210 -14.483 2.910 0.016 -0.135 C10 CF5 16 CF5 N4 N4 N 0 1 N N N -22.143 -36.738 -13.417 3.418 -1.043 -0.805 N4 CF5 17 CF5 C5 C5 C 0 1 N N N -22.905 -37.415 -12.690 4.627 -1.293 -1.125 C5 CF5 18 CF5 N6 N6 N 0 1 N N N -23.113 -38.696 -12.803 5.708 -0.546 -0.820 N6 CF5 19 CF5 C7 C7 C 0 1 N N N -23.265 -39.452 -13.978 5.712 0.902 -0.769 C7 CF5 20 CF5 C8 C8 C 0 1 N N R -23.180 -38.595 -15.223 4.988 1.414 0.461 C8 CF5 21 CF5 C9 C9 C 0 1 Y N N -21.892 -38.171 -15.392 3.521 1.090 0.416 C9 CF5 22 CF5 N1 N1 N 0 1 Y N N -20.939 -38.428 -16.274 2.571 1.876 0.964 N1 CF5 23 CF5 O8 O8 O 0 1 N N N -23.983 -37.357 -15.033 5.150 2.831 0.541 O8 CF5 24 CF5 H3P H3P H 0 1 N N N -15.717 -39.781 -16.855 -4.165 2.579 0.783 H3P CF5 25 CF5 H2P H2P H 0 1 N N N -12.936 -39.693 -15.366 -6.553 2.171 -1.008 H2P CF5 26 CF5 H5S1 1H5S H 0 0 N N N -16.866 -37.824 -15.934 -3.827 -1.311 0.399 H5S1 CF5 27 CF5 H5S2 2H5S H 0 0 N N N -16.441 -38.751 -14.589 -2.963 0.056 1.143 H5S2 CF5 28 CF5 H4S H4S H 0 1 N N N -15.963 -36.042 -13.817 -1.904 -1.595 -1.204 H4S CF5 29 CF5 H3S H3S H 0 1 N N N -17.494 -38.374 -12.788 -1.632 -1.847 1.797 H3S CF5 30 CF5 H1 H1 H 0 1 N N N -17.168 -37.232 -10.908 -1.175 -3.993 1.141 H1 CF5 31 CF5 H1S H1S H 0 1 N N N -19.612 -34.951 -14.107 0.714 -1.195 -1.258 H1S CF5 32 CF5 H2S H2S H 0 1 N N N -19.600 -37.602 -12.808 0.653 -1.501 1.749 H2S CF5 33 CF5 H3 H3 H 0 1 N N N -20.031 -35.540 -11.792 0.772 -3.710 1.071 H3 CF5 34 CF5 H2 H2 H 0 1 N N N -18.924 -37.682 -16.498 0.460 1.751 1.121 H2 CF5 35 CF5 H5 H5 H 0 1 N N N -23.425 -36.847 -11.900 4.802 -2.192 -1.698 H5 CF5 36 CF5 HN6 HN6 H 0 1 N N N -23.941 -38.890 -12.241 6.537 -1.009 -0.622 HN6 CF5 37 CF5 H71 1H7 H 0 1 N N N -22.532 -40.291 -14.015 5.221 1.292 -1.660 H71 CF5 38 CF5 H72 2H7 H 0 1 N N N -24.210 -40.042 -13.958 6.743 1.255 -0.748 H72 CF5 39 CF5 H8 H8 H 0 1 N N N -23.542 -39.198 -16.087 5.426 0.956 1.348 H8 CF5 40 CF5 HO8 HO8 H 0 1 N N N -23.929 -36.819 -15.814 6.101 3.002 0.585 HO8 CF5 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 CF5 O1P P DOUB N N 1 CF5 P O3P SING N N 2 CF5 P O2P SING N N 3 CF5 P O5S SING N N 4 CF5 O3P H3P SING N N 5 CF5 O2P H2P SING N N 6 CF5 O5S C5S SING N N 7 CF5 C5S C4S SING N N 8 CF5 C5S H5S1 SING N N 9 CF5 C5S H5S2 SING N N 10 CF5 C4S C3S SING N N 11 CF5 C4S O4S SING N N 12 CF5 C4S H4S SING N N 13 CF5 C3S O3S SING N N 14 CF5 C3S C2S SING N N 15 CF5 C3S H3S SING N N 16 CF5 O3S H1 SING N N 17 CF5 O4S C1S SING N N 18 CF5 C1S C2S SING N N 19 CF5 C1S N3 SING N N 20 CF5 C1S H1S SING N N 21 CF5 C2S O2S SING N N 22 CF5 C2S H2S SING N N 23 CF5 O2S H3 SING N N 24 CF5 N3 C2 SING Y N 25 CF5 N3 C10 SING Y N 26 CF5 C2 N1 DOUB Y N 27 CF5 C2 H2 SING N N 28 CF5 C10 N4 SING N N 29 CF5 C10 C9 DOUB Y N 30 CF5 N4 C5 DOUB N N 31 CF5 C5 N6 SING N N 32 CF5 C5 H5 SING N N 33 CF5 N6 C7 SING N N 34 CF5 N6 HN6 SING N N 35 CF5 C7 C8 SING N N 36 CF5 C7 H71 SING N N 37 CF5 C7 H72 SING N N 38 CF5 C8 C9 SING N N 39 CF5 C8 O8 SING N N 40 CF5 C8 H8 SING N N 41 CF5 C9 N1 SING Y N 42 CF5 O8 HO8 SING N N 43 # 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 CF5 SMILES ACDLabs 10.04 "O=P(O)(O)OCC3OC(n2cnc1c2N=CNCC1O)C(O)C3O" CF5 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CNC=Nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O" CF5 SMILES CACTVS 3.341 "O[CH]1CNC=Nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O" CF5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC[C@H]2O" CF5 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNCC2O" CF5 InChI InChI 1.03 "InChI=1S/C11H17N4O8P/c16-5-1-12-3-13-10-7(5)14-4-15(10)11-9(18)8(17)6(23-11)2-22-24(19,20)21/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)(H2,19,20,21)/t5-,6-,8-,9-,11-/m1/s1" CF5 InChIKey InChI 1.03 LWLMFZVGOXTQAI-LODYRLCVSA-N # 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 CF5 "SYSTEMATIC NAME" ACDLabs 10.04 "(8R)-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol" CF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(8R)-8-hydroxy-7,8-dihydro-6H-imidazo[5,4-d][1,3]diazepin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CF5 "Create component" 2005-06-29 RCSB CF5 "Modify descriptor" 2011-06-04 RCSB #