data_6SY # _chem_comp.id 6SY _chem_comp.name "Uridine-3',5'-cyclic monophosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms cUMP _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 306.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SY _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 5KHJ _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 6SY N1 N1 N 0 1 N N N -18.661 0.821 -35.635 3.645 1.208 0.545 N1 6SY 1 6SY C2 C1 C 0 1 N N N -19.155 -0.764 -33.525 3.369 -1.270 -0.577 C2 6SY 2 6SY C4 C2 C 0 1 N N R -17.289 -1.101 -30.324 -1.112 -0.080 -1.160 C4 6SY 3 6SY C5 C3 C 0 1 N N N -17.255 -2.508 -29.726 -1.993 1.077 -1.590 C5 6SY 4 6SY C6 C4 C 0 1 N N S -18.589 -0.353 -30.160 -1.064 -0.130 0.391 C6 6SY 5 6SY O2 O1 O 0 1 N N N -17.736 -2.430 -28.338 -3.343 0.746 -1.185 O2 6SY 6 6SY O4 O2 O 0 1 N N N -19.227 -1.231 -26.503 -4.958 -0.677 0.358 O4 6SY 7 6SY P P1 P 0 1 N N N -19.070 -1.654 -27.953 -3.643 0.252 0.332 P 6SY 8 6SY O7 O3 O 0 1 N N N -17.190 1.903 -34.371 1.446 1.429 0.419 O7 6SY 9 6SY C8 C5 C 0 1 N N N -18.013 1.016 -34.468 2.427 0.741 0.215 C8 6SY 10 6SY C C6 C 0 1 N N N -19.550 -0.137 -35.799 4.744 0.460 0.320 C 6SY 11 6SY O O4 O 0 1 N N N -20.124 -0.258 -36.907 5.847 0.882 0.619 O 6SY 12 6SY N N2 N 0 1 N N N -18.252 0.223 -33.363 2.280 -0.477 -0.338 N 6SY 13 6SY C1 C7 C 0 1 N N N -19.824 -0.959 -34.736 4.604 -0.821 -0.266 C1 6SY 14 6SY C3 C8 C 0 1 N N R -17.493 0.386 -32.110 0.940 -0.964 -0.675 C3 6SY 15 6SY C7 C9 C 0 1 N N R -18.308 0.921 -30.944 0.093 -1.112 0.614 C7 6SY 16 6SY O6 O5 O 0 1 N N N -17.561 1.906 -30.204 -0.398 -2.448 0.744 O6 6SY 17 6SY O1 O6 O 0 1 N N N -17.014 -0.945 -31.729 0.264 -0.002 -1.521 O1 6SY 18 6SY O5 O7 O 0 1 N N N -18.861 -0.213 -28.786 -2.343 -0.609 0.815 O5 6SY 19 6SY O3 O8 O 0 1 N N N -20.204 -2.383 -28.610 -3.833 1.423 1.217 O3 6SY 20 6SY H1 H1 H 0 1 N N N -18.459 1.427 -36.405 3.734 2.089 0.942 H1 6SY 21 6SY H2 H2 H 0 1 N N N -19.367 -1.423 -32.696 3.243 -2.247 -1.020 H2 6SY 22 6SY H3 H3 H 0 1 N N N -16.529 -0.521 -29.780 -1.525 -1.014 -1.542 H3 6SY 23 6SY H4 H4 H 0 1 N N N -17.906 -3.176 -30.309 -1.670 1.994 -1.097 H4 6SY 24 6SY H5 H5 H 0 1 N N N -16.225 -2.894 -29.742 -1.948 1.198 -2.672 H5 6SY 25 6SY H6 H6 H 0 1 N N N -19.394 -0.912 -30.660 -0.851 0.852 0.815 H6 6SY 26 6SY H7 H7 H 0 1 N N N -20.080 -1.503 -26.184 -5.758 -0.234 0.044 H7 6SY 27 6SY H8 H8 H 0 1 N N N -20.551 -1.751 -34.834 5.473 -1.435 -0.454 H8 6SY 28 6SY H9 H9 H 0 1 N N N -16.636 1.053 -32.283 1.012 -1.923 -1.187 H9 6SY 29 6SY H10 H10 H 0 1 N N N -19.253 1.344 -31.315 0.675 -0.832 1.492 H10 6SY 30 6SY H11 H11 H 0 1 N N N -18.088 2.226 -29.481 0.296 -3.117 0.815 H11 6SY 31 # # 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 6SY O C DOUB N N 1 6SY C N1 SING N N 2 6SY C C1 SING N N 3 6SY N1 C8 SING N N 4 6SY C1 C2 DOUB N N 5 6SY C8 O7 DOUB N N 6 6SY C8 N SING N N 7 6SY C2 N SING N N 8 6SY N C3 SING N N 9 6SY C3 O1 SING N N 10 6SY C3 C7 SING N N 11 6SY O1 C4 SING N N 12 6SY C7 O6 SING N N 13 6SY C7 C6 SING N N 14 6SY C4 C6 SING N N 15 6SY C4 C5 SING N N 16 6SY C6 O5 SING N N 17 6SY C5 O2 SING N N 18 6SY O5 P SING N N 19 6SY O3 P DOUB N N 20 6SY O2 P SING N N 21 6SY P O4 SING N N 22 6SY N1 H1 SING N N 23 6SY C2 H2 SING N N 24 6SY C4 H3 SING N N 25 6SY C5 H4 SING N N 26 6SY C5 H5 SING N N 27 6SY C6 H6 SING N N 28 6SY O4 H7 SING N N 29 6SY C1 H8 SING N N 30 6SY C3 H9 SING N N 31 6SY C7 H10 SING N N 32 6SY O6 H11 SING N N 33 # # 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 6SY InChI InChI 1.03 "InChI=1S/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/t4-,6-,7-,8-/m1/s1" 6SY InChIKey InChI 1.03 NXIHNBWNDCFCGL-XVFCMESISA-N 6SY SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1N3C=CC(=O)NC3=O" 6SY SMILES CACTVS 3.385 "O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1N3C=CC(=O)NC3=O" 6SY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O1)O" 6SY SMILES "OpenEye OEToolkits" 2.0.5 "C1C2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(O1)O" # _pdbx_chem_comp_identifier.comp_id 6SY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "1-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6SY "Create component" 2016-06-16 RCSB 6SY "Initial release" 2016-09-14 RCSB 6SY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6SY _pdbx_chem_comp_synonyms.name cUMP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##