data_RC1 # _chem_comp.id RC1 _chem_comp.name "[3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-26 _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 406.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RC1 _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 1X8T _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 RC1 C1 C1 C 0 1 N N N 55.803 11.935 27.855 -1.540 -2.426 -0.105 C1 RC1 1 RC1 C2 C2 C 0 1 N N N 54.622 11.169 28.208 -2.372 -1.416 -0.247 C2 RC1 2 RC1 C3 C3 C 0 1 N N R 54.765 9.913 29.075 -1.959 -0.056 -0.728 C3 RC1 3 RC1 C4 C4 C 0 1 N N S 56.131 9.863 29.933 -0.592 -0.128 -1.411 C4 RC1 4 RC1 C5 C5 C 0 1 N N R 57.321 10.041 28.926 0.373 -0.888 -0.493 C5 RC1 5 RC1 C6 C6 C 0 1 N N N 57.186 11.515 28.332 -0.073 -2.349 -0.415 C6 RC1 6 RC1 C7 C7 C 0 1 N N N 55.694 13.167 27.027 -2.078 -3.703 0.385 C7 RC1 7 RC1 O1 O1 O 0 1 N N N 54.621 8.634 28.146 -1.879 0.836 0.385 O1 RC1 8 RC1 O2 O2 O 0 1 N N N 56.081 8.599 30.611 -0.104 1.194 -1.648 O2 RC1 9 RC1 O3 O3 O 0 1 N N N 58.554 9.962 29.595 1.697 -0.817 -1.024 O3 RC1 10 RC1 O4 O4 O 0 1 N N N 54.818 13.221 26.167 -3.260 -3.804 0.647 O4 RC1 11 RC1 O5 O5 O 0 1 N N N 56.484 14.050 27.286 -1.259 -4.763 0.544 O5 RC1 12 RC1 P1 P1 P 0 1 N N N 53.219 7.733 27.971 -2.925 2.027 0.104 P1 RC1 13 RC1 O6 O6 O 0 1 N N N 52.184 8.687 27.372 -2.632 2.641 -1.210 O6 RC1 14 RC1 O7 O7 O 0 1 N N N 52.895 7.266 29.441 -4.422 1.435 0.097 O7 RC1 15 RC1 O8 O8 O 0 1 N N N 53.740 6.669 26.974 -2.794 3.141 1.259 O8 RC1 16 RC1 C8 C8 C 0 1 N N R 59.351 8.764 29.312 2.555 -0.440 0.054 C8 RC1 17 RC1 C9 C9 C 0 1 N N N 58.732 7.262 29.179 2.352 -1.400 1.228 C9 RC1 18 RC1 C10 C10 C 0 1 N N N 60.079 9.371 28.040 3.991 -0.501 -0.401 C10 RC1 19 RC1 O9 O9 O 0 1 N N N 60.201 10.393 27.293 4.248 -0.728 -1.560 O9 RC1 20 RC1 O10 O10 O 0 1 N N N 60.709 8.296 27.839 4.983 -0.303 0.480 O10 RC1 21 RC1 P2 P2 P 0 1 N N N 60.599 8.768 30.681 2.157 1.259 0.582 P2 RC1 22 RC1 O11 O11 O 0 1 N N N 59.755 8.262 31.870 3.149 1.698 1.771 O11 RC1 23 RC1 O12 O12 O 0 1 N N N 61.188 10.127 30.969 0.758 1.311 1.062 O12 RC1 24 RC1 O13 O13 O 0 1 N N N 61.665 7.697 30.342 2.335 2.264 -0.664 O13 RC1 25 RC1 H2 H2 H 0 1 N N N 53.650 11.528 27.830 -3.412 -1.576 -0.004 H2 RC1 26 RC1 H3 H3 H 0 1 N N N 53.950 9.934 29.836 -2.699 0.316 -1.437 H3 RC1 27 RC1 H4 H4 H 0 1 N N N 56.264 10.664 30.696 -0.684 -0.660 -2.358 H4 RC1 28 RC1 H5 H5 H 0 1 N N N 57.284 9.248 28.142 0.354 -0.446 0.504 H5 RC1 29 RC1 H61 1H6 H 0 1 N N N 57.924 11.655 27.508 0.120 -2.837 -1.371 H61 RC1 30 RC1 H62 2H6 H 0 1 N N N 57.565 12.254 29.075 0.489 -2.858 0.368 H62 RC1 31 RC1 HO2 HO2 H 0 1 N N N 56.885 8.569 31.116 -0.749 1.632 -2.219 HO2 RC1 32 RC1 HO5 HO5 H 0 1 N N N 56.414 14.836 26.757 -1.613 -5.603 0.867 HO5 RC1 33 RC1 HO7 HO7 H 0 1 N N N 52.100 6.755 29.341 -4.573 1.045 0.969 HO7 RC1 34 RC1 HO8 HO8 H 0 1 N N N 52.945 6.158 26.874 -3.436 3.834 1.053 HO8 RC1 35 RC1 H91 1H9 H 0 1 N N N 59.338 6.351 28.963 2.518 -2.423 0.894 H91 RC1 36 RC1 H92 2H9 H 0 1 N N N 58.161 7.060 30.115 3.058 -1.157 2.022 H92 RC1 37 RC1 H93 3H9 H 0 1 N N N 57.927 7.308 28.408 1.334 -1.302 1.605 H93 RC1 38 RC1 H10 H10 H 0 1 N N N 61.145 8.659 27.077 5.904 -0.342 0.188 H10 RC1 39 RC1 H11 H11 H 0 1 N N N 60.395 8.264 32.572 2.905 2.600 2.020 H11 RC1 40 RC1 H13 H13 H 0 1 N N N 62.305 7.699 31.044 3.258 2.199 -0.945 H13 RC1 41 # 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 RC1 C1 C2 DOUB N N 1 RC1 C1 C6 SING N N 2 RC1 C1 C7 SING N N 3 RC1 C2 C3 SING N N 4 RC1 C2 H2 SING N N 5 RC1 C3 C4 SING N N 6 RC1 C3 O1 SING N N 7 RC1 C3 H3 SING N N 8 RC1 C4 C5 SING N N 9 RC1 C4 O2 SING N N 10 RC1 C4 H4 SING N N 11 RC1 C5 C6 SING N N 12 RC1 C5 O3 SING N N 13 RC1 C5 H5 SING N N 14 RC1 C6 H61 SING N N 15 RC1 C6 H62 SING N N 16 RC1 C7 O4 DOUB N N 17 RC1 C7 O5 SING N N 18 RC1 O1 P1 SING N N 19 RC1 O2 HO2 SING N N 20 RC1 O3 C8 SING N N 21 RC1 O5 HO5 SING N N 22 RC1 P1 O6 DOUB N N 23 RC1 P1 O7 SING N N 24 RC1 P1 O8 SING N N 25 RC1 O7 HO7 SING N N 26 RC1 O8 HO8 SING N N 27 RC1 C8 C9 SING N N 28 RC1 C8 C10 SING N N 29 RC1 C8 P2 SING N N 30 RC1 C9 H91 SING N N 31 RC1 C9 H92 SING N N 32 RC1 C9 H93 SING N N 33 RC1 C10 O9 DOUB N N 34 RC1 C10 O10 SING N N 35 RC1 O10 H10 SING N N 36 RC1 P2 O11 SING N N 37 RC1 P2 O12 DOUB N N 38 RC1 P2 O13 SING N N 39 RC1 O11 H11 SING N N 40 RC1 O13 H13 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 RC1 SMILES ACDLabs 10.04 "O=C(O)C(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(P(=O)(O)O)C" RC1 SMILES_CANONICAL CACTVS 3.341 "C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(C(O)=O)[P](O)(O)=O" RC1 SMILES CACTVS 3.341 "C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O)(C(O)=O)[P](O)(O)=O" RC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)P(=O)(O)O" RC1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)P(=O)(O)O" RC1 InChI InChI 1.03 "InChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10-/m1/s1" RC1 InChIKey InChI 1.03 HUOJJMMXOWLGJU-QGOVLLJGSA-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 RC1 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" RC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5R)-4-hydroxy-5-[(2R)-1-hydroxy-1-oxo-2-phosphono-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RC1 "Create component" 2004-08-26 RCSB RC1 "Modify descriptor" 2011-06-04 RCSB #