data_ZBC # _chem_comp.id ZBC _chem_comp.name "(2S)-3-(4-AMINO-5-BROMO-2-OXOPYRIMIDIN-1(2H)-YL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C7 H11 Br N3 O6 P" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-07 _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 344.057 _chem_comp.one_letter_code C _chem_comp.three_letter_code ZBC _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 2WNA _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 ZBC P P P 0 1 N N N 36.105 45.461 8.635 5.209 0.595 -0.131 P ZBC 1 ZBC BR5 BR5 BR 0 0 N N N 41.962 37.723 8.795 -4.234 1.581 -0.024 BR5 ZBC 2 ZBC C5 C5 C 0 1 N N N 40.220 38.390 9.078 -3.049 0.112 0.087 C5 ZBC 3 ZBC C4 C4 C 0 1 N N N 39.158 37.503 9.389 -3.449 -1.166 -0.356 C4 ZBC 4 ZBC N4 N4 N 0 1 N N N 39.353 36.188 9.474 -4.708 -1.356 -0.877 N4 ZBC 5 ZBC N3 N3 N 0 1 N N N 37.926 37.974 9.616 -2.603 -2.185 -0.270 N3 ZBC 6 ZBC C2 C2 C 0 1 N N N 37.675 39.302 9.550 -1.381 -2.013 0.232 C2 ZBC 7 ZBC O2 O2 O 0 1 N N N 36.541 39.764 9.751 -0.622 -2.966 0.300 O2 ZBC 8 ZBC C6 C6 C 0 1 N N N 39.967 39.696 9.009 -1.801 0.271 0.590 C6 ZBC 9 ZBC N1 N1 N 0 1 N N N 38.714 40.174 9.237 -0.970 -0.807 0.664 N1 ZBC 10 ZBC C1G C1G C 0 1 N N N 38.464 41.623 9.174 0.380 -0.650 1.211 C1G ZBC 11 ZBC C2G C2G C 0 1 N N S 37.732 42.063 7.919 1.349 -0.294 0.082 C2G ZBC 12 ZBC O2G O2G O 0 1 N N N 38.483 41.610 6.792 1.349 -1.337 -0.894 O2G ZBC 13 ZBC C3G C3G C 0 1 N N N 37.627 43.581 7.800 2.759 -0.130 0.654 C3G ZBC 14 ZBC O3G O3G O 0 1 N N N 36.915 44.111 8.919 3.642 0.317 -0.378 O3G ZBC 15 ZBC O1P O1P O 0 1 N N N 37.066 46.511 8.167 5.370 1.558 0.981 O1P ZBC 16 ZBC O2P O2P O 0 1 N N N 34.907 45.216 7.758 5.947 -0.786 0.244 O2P ZBC 17 ZBC OXT OXT O 0 1 N Y N 35.693 45.839 10.115 5.863 1.206 -1.469 OXT ZBC 18 ZBC H2P H2P H 0 1 N N N 34.126 45.164 8.296 5.882 -1.465 -0.442 H2P ZBC 19 ZBC HXT HXT H 0 1 N N N 36.473 45.915 10.652 6.807 1.399 -1.393 HXT ZBC 20 ZBC H6 H6 H 0 1 N N N 40.765 40.383 8.769 -1.470 1.240 0.932 H6 ZBC 21 ZBC H41N H41N H 0 0 N N N 38.492 35.733 9.701 -5.324 -0.609 -0.939 H41N ZBC 22 ZBC H42N H42N H 0 0 N N N 40.228 35.726 9.332 -4.980 -2.236 -1.181 H42N ZBC 23 ZBC H1G1 H1G1 H 0 0 N N N 37.849 41.901 10.043 0.380 0.146 1.955 H1G1 ZBC 24 ZBC H1G2 H1G2 H 0 0 N N N 39.445 42.120 9.167 0.694 -1.584 1.678 H1G2 ZBC 25 ZBC H2G H2G H 0 1 N N N 36.716 41.644 7.963 1.036 0.640 -0.385 H2G ZBC 26 ZBC HA HA H 0 1 N N N 37.905 41.509 6.045 1.619 -2.199 -0.548 HA ZBC 27 ZBC H3G1 H3G1 H 0 0 N N N 38.638 44.014 7.774 2.742 0.604 1.459 H3G1 ZBC 28 ZBC H3G2 H3G2 H 0 0 N N N 37.087 43.834 6.876 3.108 -1.087 1.041 H3G2 ZBC 29 # 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 ZBC P O3G SING N N 1 ZBC P O1P DOUB N N 2 ZBC P O2P SING N N 3 ZBC P OXT SING N N 4 ZBC BR5 C5 SING N N 5 ZBC C5 C4 SING N N 6 ZBC C5 C6 DOUB N N 7 ZBC C4 N4 SING N N 8 ZBC C4 N3 DOUB N N 9 ZBC N3 C2 SING N N 10 ZBC C2 O2 DOUB N N 11 ZBC C2 N1 SING N N 12 ZBC C6 N1 SING N N 13 ZBC N1 C1G SING N N 14 ZBC C1G C2G SING N N 15 ZBC C2G O2G SING N N 16 ZBC C2G C3G SING N N 17 ZBC C3G O3G SING N N 18 ZBC O2P H2P SING N N 19 ZBC OXT HXT SING N N 20 ZBC C6 H6 SING N N 21 ZBC N4 H41N SING N N 22 ZBC N4 H42N SING N N 23 ZBC C1G H1G1 SING N N 24 ZBC C1G H1G2 SING N N 25 ZBC C2G H2G SING N N 26 ZBC O2G HA SING N N 27 ZBC C3G H3G1 SING N N 28 ZBC C3G H3G2 SING N N 29 # 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 ZBC SMILES ACDLabs 10.04 "O=C1N=C(C(Br)=CN1CC(O)COP(=O)(O)O)N" ZBC SMILES_CANONICAL CACTVS 3.352 "NC1=NC(=O)N(C[C@H](O)CO[P](O)(O)=O)C=C1Br" ZBC SMILES CACTVS 3.352 "NC1=NC(=O)N(C[CH](O)CO[P](O)(O)=O)C=C1Br" ZBC SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1=C(C(=NC(=O)N1C[C@@H](COP(=O)(O)O)O)N)Br" ZBC SMILES "OpenEye OEToolkits" 1.6.1 "C1=C(C(=NC(=O)N1CC(COP(=O)(O)O)O)N)Br" ZBC InChI InChI 1.03 "InChI=1S/C7H11BrN3O6P/c8-5-2-11(7(13)10-6(5)9)1-4(12)3-17-18(14,15)16/h2,4,12H,1,3H2,(H2,9,10,13)(H2,14,15,16)/t4-/m0/s1" ZBC InChIKey InChI 1.03 VBQHVDIFDLFEIT-BYPYZUCNSA-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 ZBC "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-(4-amino-5-bromo-2-oxopyrimidin-1(2H)-yl)-2-hydroxypropyl dihydrogen phosphate" ZBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-3-(4-amino-5-bromo-2-oxo-pyrimidin-1-yl)-2-hydroxy-propyl] 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 ZBC "Create component" 2009-07-07 EBI ZBC "Modify descriptor" 2011-06-04 RCSB #