data_LCC # _chem_comp.id LCC _chem_comp.name "[(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-27 _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 LCH _chem_comp.formula_weight 349.234 _chem_comp.one_letter_code N _chem_comp.three_letter_code LCC _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 1H0Q _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 LCC "O5'" O5* O 0 1 N N N -1.824 13.118 -12.576 0.106 -0.679 -2.962 "O5'" LCC 1 LCC "C5'" C5* C 0 1 N N N -2.609 12.840 -13.720 -0.069 0.496 -2.169 "C5'" LCC 2 LCC "C4'" C4* C 0 1 N N R -3.999 12.416 -13.240 -0.910 0.159 -0.936 "C4'" LCC 3 LCC "O4'" O4* O 0 1 N N N -3.969 11.205 -12.475 -0.352 -0.832 -0.027 "O4'" LCC 4 LCC "C1'" C1* C 0 1 N N R -5.142 11.212 -11.663 -1.113 -0.757 1.194 "C1'" LCC 5 LCC N1 N1 N 0 1 N N N -4.841 11.305 -10.199 -0.229 -0.471 2.326 N1 LCC 6 LCC C6 C6 C 0 1 N N N -3.606 11.710 -9.736 0.987 0.102 2.108 C6 LCC 7 LCC C5 C5 C 0 1 N N N -3.341 11.801 -8.408 1.796 0.362 3.162 C5 LCC 8 LCC C5M C5M C 0 1 N N N -1.979 12.266 -7.921 3.147 0.995 2.952 C5M LCC 9 LCC C4 C4 C 0 1 N N N -4.402 11.439 -7.497 1.357 0.024 4.459 C4 LCC 10 LCC N4 N4 N 0 1 N N N -4.235 11.486 -6.171 2.159 0.277 5.548 N4 LCC 11 LCC N3 N3 N 0 1 N N N -5.595 11.035 -7.956 0.162 -0.527 4.624 N3 LCC 12 LCC C2 C2 C 0 1 N N N -5.852 10.954 -9.293 -0.621 -0.776 3.577 C2 LCC 13 LCC O2 O2 O 0 1 N N N -6.958 10.583 -9.683 -1.713 -1.290 3.754 O2 LCC 14 LCC "C3'" C3* C 0 1 N N S -4.699 13.430 -12.335 -1.238 1.332 0.056 "C3'" LCC 15 LCC "C2'" C2* C 0 1 N N R -5.861 12.456 -12.210 -2.120 0.416 0.984 "C2'" LCC 16 LCC "O2'" O2* O 0 1 N N N -6.259 12.171 -13.555 -3.078 -0.113 0.025 "O2'" LCC 17 LCC "O3'" O3* O 0 1 N N N -5.042 14.680 -12.912 -1.993 2.378 -0.558 "O3'" LCC 18 LCC "C6'" C6* C 0 1 N N N -5.064 12.243 -14.333 -2.360 -0.350 -1.201 "C6'" LCC 19 LCC P P P 0 1 N N N -0.315 13.673 -12.669 0.994 -0.254 -4.236 P LCC 20 LCC O1P O1P O 0 1 N N N -0.274 14.726 -13.709 1.232 -1.538 -5.177 O1P LCC 21 LCC O2P O2P O 0 1 N N N 0.128 13.987 -11.293 2.299 0.268 -3.774 O2P LCC 22 LCC OXT OXT O 0 1 N Y N 0.540 12.411 -13.197 0.223 0.886 -5.070 OXT LCC 23 LCC "H5'1" 1H5* H 0 0 N N N -2.157 12.039 -14.305 0.904 0.871 -1.854 "H5'1" LCC 24 LCC "H5'2" 2H5* H 0 0 N N N -2.692 13.736 -14.337 -0.579 1.258 -2.759 "H5'2" LCC 25 LCC "H1'" H1* H 0 1 N N N -5.755 10.320 -11.823 -1.651 -1.690 1.362 "H1'" LCC 26 LCC H6 H6 H 0 1 N N N -2.836 11.973 -10.443 1.302 0.348 1.104 H6 LCC 27 LCC H5M1 1H5M H 0 0 N N N -1.601 11.580 -7.162 3.643 1.122 3.915 H5M1 LCC 28 LCC H5M2 2H5M H 0 0 N N N -1.268 12.293 -8.748 3.754 0.354 2.313 H5M2 LCC 29 LCC H5M3 3H5M H 0 0 N N N -2.066 13.264 -7.494 3.022 1.968 2.477 H5M3 LCC 30 LCC H41 1H4 H 0 1 N N N -4.998 11.204 -5.568 1.851 0.051 6.439 H41 LCC 31 LCC H42 2H4 H 0 1 N N N -3.347 11.763 -5.782 3.032 0.681 5.424 H42 LCC 32 LCC "H3'" H3* H 0 1 N N N -4.169 13.582 -11.395 -0.351 1.711 0.564 "H3'" LCC 33 LCC "H2'1" 1H2* H 0 0 N N N -6.668 12.804 -11.568 -2.537 0.881 1.878 "H2'1" LCC 34 LCC H3T H3T H 0 1 N Y N -4.236 15.185 -13.043 -2.347 2.925 0.156 H3T LCC 35 LCC "H6'1" 1H6* H 0 0 N N N -4.893 11.360 -14.953 -2.814 0.209 -2.019 "H6'1" LCC 36 LCC "H6'2" 2H6* H 0 0 N N N -5.096 13.127 -14.972 -2.350 -1.416 -1.433 "H6'2" LCC 37 LCC H1P H1P H 0 1 N N N 0.616 15.053 -13.764 1.767 -1.241 -5.925 H1P LCC 38 LCC HXT HXT H 0 1 N N N 1.430 12.738 -13.252 -0.619 0.505 -5.351 HXT LCC 39 # 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 LCC "O5'" "C5'" SING N N 1 LCC "O5'" P SING N N 2 LCC "C5'" "C4'" SING N N 3 LCC "C5'" "H5'1" SING N N 4 LCC "C5'" "H5'2" SING N N 5 LCC "C4'" "O4'" SING N N 6 LCC "C4'" "C3'" SING N N 7 LCC "C4'" "C6'" SING N N 8 LCC "O4'" "C1'" SING N N 9 LCC "C1'" N1 SING N N 10 LCC "C1'" "C2'" SING N N 11 LCC "C1'" "H1'" SING N N 12 LCC N1 C6 SING N N 13 LCC N1 C2 SING N N 14 LCC C6 C5 DOUB N N 15 LCC C6 H6 SING N N 16 LCC C5 C5M SING N N 17 LCC C5 C4 SING N N 18 LCC C5M H5M1 SING N N 19 LCC C5M H5M2 SING N N 20 LCC C5M H5M3 SING N N 21 LCC C4 N4 SING N N 22 LCC C4 N3 DOUB N N 23 LCC N4 H41 SING N N 24 LCC N4 H42 SING N N 25 LCC N3 C2 SING N N 26 LCC C2 O2 DOUB N N 27 LCC "C3'" "C2'" SING N N 28 LCC "C3'" "O3'" SING N N 29 LCC "C3'" "H3'" SING N N 30 LCC "C2'" "O2'" SING N N 31 LCC "C2'" "H2'1" SING N N 32 LCC "O2'" "C6'" SING N N 33 LCC "O3'" H3T SING N N 34 LCC "C6'" "H6'1" SING N N 35 LCC "C6'" "H6'2" SING N N 36 LCC P O1P SING N N 37 LCC P O2P DOUB N N 38 LCC P OXT SING N N 39 LCC O1P H1P SING N N 40 LCC OXT HXT SING N N 41 # 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 LCC SMILES ACDLabs 10.04 "O=C1N=C(N)C(=CN1C3OC2(C(O)C3OC2)COP(=O)(O)O)C" LCC SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)N=C1N" LCC SMILES CACTVS 3.341 "CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=O)N=C1N" LCC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)O" LCC SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CO3)COP(=O)(O)O)O" LCC InChI InChI 1.03 "InChI=1S/C11H16N3O8P/c1-5-2-14(10(16)13-8(5)12)9-6-7(15)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,15H,3-4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t6-,7+,9-,11-/m1/s1" LCC InChIKey InChI 1.03 RSSHBVFUGGVGMZ-YRCORFKGSA-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 LCC "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methylpyrimidin-2(1H)-one" LCC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,4R,5R,7S)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-7-hydroxy-3,6-dioxabicyclo[2.2.1]heptan-1-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 LCC "Create component" 2002-06-27 EBI LCC "Modify linking type" 2011-06-04 RCSB LCC "Modify descriptor" 2011-06-04 RCSB #