data_P0C # _chem_comp.id P0C _chem_comp.name "6-methyl-3-(beta-D-ribofuranosyl)-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-Methyl-3-(beta-D-2-ribofuranosyl)pyrrolo[2,3-d] pyrimidin-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-16 _chem_comp.pdbx_modified_date 2021-03-13 _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 281.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0C _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 4PD8 _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 P0C C14 C1 C 0 1 N N N -16.211 135.903 -7.062 -2.586 0.353 -0.551 C14 P0C 1 P0C C16 C2 C 0 1 N N N -15.782 133.715 -6.618 -4.804 0.023 -0.319 C16 P0C 2 P0C C17 C3 C 0 1 N N N -15.459 132.420 -5.887 -6.300 0.086 -0.489 C17 P0C 3 P0C O01 O1 O 0 1 N N N -19.859 140.862 -6.732 3.915 2.030 -0.201 O01 P0C 4 P0C C02 C4 C 0 1 N N S -18.779 139.944 -6.842 3.300 0.892 0.407 C02 P0C 5 P0C C03 C5 C 0 1 N N R -17.476 140.494 -6.283 3.272 -0.295 -0.576 C03 P0C 6 P0C C04 C6 C 0 1 N N N -17.264 140.232 -4.813 4.051 -1.474 0.010 C04 P0C 7 P0C O05 O2 O 0 1 N N N -17.670 138.945 -4.313 4.118 -2.527 -0.954 O05 P0C 8 P0C O06 O3 O 0 1 N N N -16.406 139.923 -7.093 1.895 -0.663 -0.762 O06 P0C 9 P0C C07 C7 C 0 1 N N R -16.960 139.312 -8.250 1.105 0.520 -0.515 C07 P0C 10 P0C C08 C8 C 0 1 N N R -18.437 139.694 -8.296 1.807 1.175 0.702 C08 P0C 11 P0C O09 O4 O 0 1 N N N -18.689 140.860 -9.051 1.553 2.581 0.741 O09 P0C 12 P0C N10 N1 N 0 1 N N N -16.717 137.861 -8.255 -0.276 0.159 -0.185 N10 P0C 13 P0C C11 C9 C 0 1 N N N -16.780 137.123 -9.440 -0.517 -0.715 0.808 C11 P0C 14 P0C N12 N2 N 0 1 N N N -16.558 135.788 -9.419 -1.752 -1.080 1.140 N12 P0C 15 P0C C13 C10 C 0 1 N N N -16.276 135.163 -8.273 -2.801 -0.579 0.500 C13 P0C 16 P0C C15 C11 C 0 1 N N N -15.901 134.988 -6.036 -3.919 0.713 -1.049 C15 P0C 17 P0C N18 N3 N 0 1 N N N -16.010 133.851 -7.967 -4.149 -0.752 0.609 N18 P0C 18 P0C C19 C12 C 0 1 N N N -16.431 137.224 -7.076 -1.297 0.708 -0.881 C19 P0C 19 P0C O20 O5 O 0 1 N N N -17.039 137.675 -10.519 0.426 -1.195 1.417 O20 P0C 20 P0C H1 H1 H 0 1 N N N -15.329 132.626 -4.814 -6.617 -0.671 -1.206 H1 P0C 21 P0C H2 H2 H 0 1 N N N -16.284 131.705 -6.025 -6.783 -0.097 0.470 H2 P0C 22 P0C H3 H3 H 0 1 N N N -14.531 131.992 -6.293 -6.583 1.074 -0.855 H3 P0C 23 P0C H4 H4 H 0 1 N N N -20.060 141.007 -5.815 4.835 1.888 -0.461 H4 P0C 24 P0C H5 H5 H 0 1 N N N -19.019 138.991 -6.348 3.827 0.618 1.321 H5 P0C 25 P0C H6 H6 H 0 1 N N N -17.482 141.584 -6.433 3.711 0.002 -1.529 H6 P0C 26 P0C H7 H7 H 0 1 N N N -16.189 140.344 -4.608 5.060 -1.152 0.267 H7 P0C 27 P0C H8 H8 H 0 1 N N N -17.825 140.997 -4.255 3.546 -1.834 0.906 H8 P0C 28 P0C H9 H9 H 0 1 N N N -17.489 138.895 -3.382 4.599 -3.309 -0.650 H9 P0C 29 P0C H10 H10 H 0 1 N N N -16.480 139.742 -9.142 1.131 1.186 -1.377 H10 P0C 30 P0C H11 H11 H 0 1 N N N -19.024 138.843 -8.673 1.498 0.699 1.633 H11 P0C 31 P0C H12 H12 H 0 1 N N N -19.620 141.047 -9.044 1.972 3.036 1.485 H12 P0C 32 P0C H14 H14 H 0 1 N N N -15.777 135.223 -4.989 -4.143 1.402 -1.850 H14 P0C 33 P0C H15 H15 H 0 1 N N N -15.986 133.103 -8.630 -4.584 -1.337 1.250 H15 P0C 34 P0C H16 H16 H 0 1 N N N -16.383 137.788 -6.156 -1.105 1.411 -1.679 H16 P0C 35 # # 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 P0C O20 C11 DOUB N N 1 P0C C11 N12 SING N N 2 P0C C11 N10 SING N N 3 P0C N12 C13 DOUB N N 4 P0C O09 C08 SING N N 5 P0C C08 C07 SING N N 6 P0C C08 C02 SING N N 7 P0C C13 N18 SING N N 8 P0C C13 C14 SING N N 9 P0C N10 C07 SING N N 10 P0C N10 C19 SING N N 11 P0C C07 O06 SING N N 12 P0C N18 C16 SING N N 13 P0C O06 C03 SING N N 14 P0C C19 C14 DOUB N N 15 P0C C14 C15 SING N N 16 P0C C02 O01 SING N N 17 P0C C02 C03 SING N N 18 P0C C16 C15 DOUB N N 19 P0C C16 C17 SING N N 20 P0C C03 C04 SING N N 21 P0C C04 O05 SING N N 22 P0C C17 H1 SING N N 23 P0C C17 H2 SING N N 24 P0C C17 H3 SING N N 25 P0C O01 H4 SING N N 26 P0C C02 H5 SING N N 27 P0C C03 H6 SING N N 28 P0C C04 H7 SING N N 29 P0C C04 H8 SING N N 30 P0C O05 H9 SING N N 31 P0C C07 H10 SING N N 32 P0C C08 H11 SING N N 33 P0C O09 H12 SING N N 34 P0C C15 H14 SING N N 35 P0C N18 H15 SING N N 36 P0C C19 H16 SING N N 37 # # 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 P0C SMILES ACDLabs 12.01 "O=C1N=C3C(=CN1C2OC(C(O)C2O)CO)C=C(N3)C" P0C InChI InChI 1.03 "InChI=1S/C12H15N3O5/c1-5-2-6-3-15(12(19)14-10(6)13-5)11-9(18)8(17)7(4-16)20-11/h2-3,7-9,11,16-18H,4H2,1H3,(H,13,14,19)/t7-,8-,9-,11-/m1/s1" P0C InChIKey InChI 1.03 GCNYJWODKQPZDE-TURQNECASA-N P0C SMILES_CANONICAL CACTVS 3.385 "CC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N=C2N1" P0C SMILES CACTVS 3.385 "CC1=CC2=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N=C2N1" P0C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=CC2=CN(C(=O)N=C2N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" P0C SMILES "OpenEye OEToolkits" 1.9.2 "CC1=CC2=CN(C(=O)N=C2N1)C3C(C(C(O3)CO)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 P0C "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-3-(beta-D-ribofuranosyl)-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one" P0C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P0C "Create component" 2014-05-16 RCSB P0C "Other modification" 2014-06-04 RCSB P0C "Initial release" 2014-08-13 RCSB P0C "Modify descriptor" 2014-09-05 RCSB P0C "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P0C _pdbx_chem_comp_synonyms.name "6-Methyl-3-(beta-D-2-ribofuranosyl)pyrrolo[2,3-d] pyrimidin-2-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##