data_B8T # _chem_comp.id B8T _chem_comp.name "4-methyl, cytidine-5'-monophosphate" _chem_comp.type "RNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H16 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-25 _chem_comp.pdbx_modified_date 2019-05-02 _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 337.223 _chem_comp.one_letter_code C _chem_comp.three_letter_code B8T _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 6EK0 _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 B8T N1 N1 N 0 1 N N N 283.719 245.797 228.668 -2.200 0.364 -0.594 N1 B8T 1 B8T C2 C1 C 0 1 N N N 283.483 245.026 227.530 -2.382 -0.384 0.510 C2 B8T 2 B8T N3 N2 N 0 1 N N N 282.907 243.819 227.641 -3.480 -1.122 0.667 N3 B8T 3 B8T C4 C2 C 0 1 N N N 282.538 243.329 228.827 -4.425 -1.137 -0.264 C4 B8T 4 B8T C5 C3 C 0 1 N N N 282.758 244.075 229.960 -4.265 -0.363 -1.431 C5 B8T 5 B8T C6 C4 C 0 1 N N N 283.350 245.313 229.849 -3.143 0.381 -1.577 C6 B8T 6 B8T O2 O1 O 0 1 N N N 283.813 245.448 226.408 -1.527 -0.388 1.380 O2 B8T 7 B8T "C1'" C5 C 0 1 N N R 284.333 247.134 228.526 -0.984 1.169 -0.736 "C1'" B8T 8 B8T "C2'" C6 C 0 1 N N R 283.298 248.187 228.130 -0.900 2.219 0.394 "C2'" B8T 9 B8T "C3'" C7 C 0 1 N N S 282.974 248.805 229.478 0.606 2.282 0.736 "C3'" B8T 10 B8T "C4'" C8 C 0 1 N N R 284.321 248.801 230.160 1.252 1.262 -0.227 "C4'" B8T 11 B8T C41 C9 C 0 1 N N N 281.249 241.702 230.096 -5.716 -2.705 1.125 C41 B8T 12 B8T "C5'" C10 C 0 1 N N N 284.287 248.917 231.661 2.395 0.521 0.471 "C5'" B8T 13 B8T N4 N3 N 0 1 N N N 281.968 242.117 228.905 -5.554 -1.902 -0.090 N4 B8T 14 B8T "O2'" O2 O 0 1 N N N 283.926 249.134 227.289 -1.361 3.490 -0.069 "O2'" B8T 15 B8T "O3'" O3 O 0 1 N N N 282.387 250.084 229.409 1.120 3.593 0.496 "O3'" B8T 16 B8T "O4'" O4 O 0 1 N N N 284.883 247.527 229.765 0.188 0.344 -0.562 "O4'" B8T 17 B8T "O5'" O5 O 0 1 N N N 283.184 248.217 232.208 3.053 -0.332 -0.468 "O5'" B8T 18 B8T OP1 O6 O 0 1 N N N 282.435 246.350 233.659 3.940 -2.131 1.064 OP1 B8T 19 B8T OP2 O7 O 0 1 N N N 283.004 248.700 234.657 4.708 -2.180 -1.339 OP2 B8T 20 B8T P P1 P 0 1 N N N 283.263 247.603 233.666 4.306 -1.264 -0.078 P B8T 21 B8T OP3 O8 O 0 1 N Y N 284.797 247.170 233.811 5.557 -0.337 0.332 OP3 B8T 22 B8T H1 H1 H 0 1 N N N 282.469 243.694 230.928 -5.026 -0.364 -2.198 H1 B8T 23 B8T H2 H2 H 0 1 N N N 283.518 245.902 230.739 -2.998 0.982 -2.463 H2 B8T 24 B8T H3 H3 H 0 1 N N N 285.115 247.098 227.753 -0.964 1.656 -1.711 H3 B8T 25 B8T H4 H4 H 0 1 N N N 282.410 247.724 227.674 -1.476 1.895 1.260 H4 B8T 26 B8T H5 H5 H 0 1 N N N 282.308 248.119 230.021 0.774 1.988 1.773 H5 B8T 27 B8T H6 H6 H 0 1 N N N 284.931 249.620 229.751 1.618 1.765 -1.122 H6 B8T 28 B8T H7 H7 H 0 1 N N N 280.862 240.682 229.955 -5.705 -2.051 1.997 H7 B8T 29 B8T H8 H8 H 0 1 N N N 281.930 241.720 230.960 -6.665 -3.240 1.084 H8 B8T 30 B8T H9 H9 H 0 1 N N N 280.410 242.390 230.276 -4.898 -3.422 1.198 H9 B8T 31 B8T H10 H10 H 0 1 N N N 285.217 248.499 232.074 3.108 1.243 0.868 H10 B8T 32 B8T H11 H11 H 0 1 N N N 284.209 249.979 231.936 1.993 -0.080 1.287 H11 B8T 33 B8T H12 H12 H 0 1 N N N 282.040 241.489 228.130 -6.244 -1.911 -0.772 H12 B8T 34 B8T H13 H13 H 0 1 N N N 283.296 249.797 227.033 -1.330 4.188 0.601 H13 B8T 35 B8T H14 H14 H 0 1 N N N 282.215 250.402 230.288 0.705 4.283 1.032 H14 B8T 36 B8T H15 H15 H 0 1 N N N 282.279 248.455 235.219 5.457 -2.768 -1.176 H15 B8T 37 B8T H16 H16 H 0 1 N N N 284.856 246.223 233.861 5.853 0.259 -0.370 H16 B8T 38 # # 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 B8T O2 C2 DOUB N N 1 B8T "O2'" "C2'" SING N N 2 B8T C2 N3 SING N N 3 B8T C2 N1 SING N N 4 B8T N3 C4 DOUB N N 5 B8T "C2'" "C1'" SING N N 6 B8T "C2'" "C3'" SING N N 7 B8T "C1'" N1 SING N N 8 B8T "C1'" "O4'" SING N N 9 B8T N1 C6 SING N N 10 B8T C4 N4 SING N N 11 B8T C4 C5 SING N N 12 B8T N4 C41 SING N N 13 B8T "O3'" "C3'" SING N N 14 B8T "C3'" "C4'" SING N N 15 B8T "O4'" "C4'" SING N N 16 B8T C6 C5 DOUB N N 17 B8T "C4'" "C5'" SING N N 18 B8T "C5'" "O5'" SING N N 19 B8T "O5'" P SING N N 20 B8T OP1 P DOUB N N 21 B8T P OP2 SING N N 22 B8T P OP3 SING N N 23 B8T C5 H1 SING N N 24 B8T C6 H2 SING N N 25 B8T "C1'" H3 SING N N 26 B8T "C2'" H4 SING N N 27 B8T "C3'" H5 SING N N 28 B8T "C4'" H6 SING N N 29 B8T C41 H7 SING N N 30 B8T C41 H8 SING N N 31 B8T C41 H9 SING N N 32 B8T "C5'" H10 SING N N 33 B8T "C5'" H11 SING N N 34 B8T N4 H12 SING N N 35 B8T "O2'" H13 SING N N 36 B8T "O3'" H14 SING N N 37 B8T OP2 H15 SING N N 38 B8T OP3 H16 SING N N 39 # # 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 B8T InChI InChI 1.03 "InChI=1S/C10H16N3O8P/c1-11-6-2-3-13(10(16)12-6)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1" B8T InChIKey InChI 1.03 GTYSZZKMWYKWQR-ZOQUXTDFSA-N B8T SMILES_CANONICAL CACTVS 3.385 "CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" B8T SMILES CACTVS 3.385 "CNC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" B8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" B8T SMILES "OpenEye OEToolkits" 2.0.6 "CNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)O)O)O" # _pdbx_chem_comp_identifier.comp_id B8T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{R},5~{R})-5-[4-(methylamino)-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)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 B8T "Create component" 2017-09-25 EBI B8T "Initial release" 2018-01-24 RCSB B8T "Modify one letter code" 2019-05-02 EBI ##