data_CPK # _chem_comp.id CPK _chem_comp.name "BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N2 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-29 _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 462.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CPK _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 ? _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 CPK O30 O30 O 0 1 N N N -29.632 46.377 49.786 6.609 -3.191 -1.592 O30 CPK 1 CPK C29 C29 C 0 1 N N N -28.871 46.479 50.813 5.955 -2.832 -0.476 C29 CPK 2 CPK O31 O31 O 0 1 N N N -28.647 45.501 51.575 5.315 -3.651 0.140 O31 CPK 3 CPK C26 C26 C 0 1 N N N -28.175 47.797 51.166 6.020 -1.406 0.009 C26 CPK 4 CPK O27 O27 O 0 1 N N N -28.569 48.912 50.270 5.354 -1.305 1.266 O27 CPK 5 CPK C28 C28 C 0 1 N N N -27.986 50.221 50.653 5.639 -0.006 1.790 C28 CPK 6 CPK C32 C32 C 0 1 N N N -26.676 47.586 50.954 7.483 -0.994 0.176 C32 CPK 7 CPK O25 O25 O 0 1 N N N -28.469 48.099 52.577 5.396 -0.556 -0.951 O25 CPK 8 CPK C24 C24 C 0 1 N N N -27.904 49.346 53.013 5.683 0.791 -0.571 C24 CPK 9 CPK C23 C23 C 0 1 N N N -28.351 50.539 52.111 5.101 1.053 0.822 C23 CPK 10 CPK O22 O22 O 0 1 N N N -29.769 50.718 52.157 3.652 0.972 0.768 O22 CPK 11 CPK C20 C20 C 0 1 N N N -30.338 50.864 53.479 2.925 2.077 0.518 C20 CPK 12 CPK O21 O21 O 0 1 N N N -29.517 51.117 54.638 3.481 3.143 0.339 O21 CPK 13 CPK N17 N17 N 0 1 N N N -31.769 51.150 53.572 1.580 2.002 0.468 N17 CPK 14 CPK C16 C16 C 0 1 N N N -32.534 49.940 53.263 0.774 3.200 0.196 C16 CPK 15 CPK C15 C15 C 0 1 N N N -33.943 50.212 53.796 -0.130 2.919 -1.011 C15 CPK 16 CPK C18 C18 C 0 1 N N N -32.146 52.442 52.941 0.895 0.719 0.677 C18 CPK 17 CPK C19 C19 C 0 1 N N N -33.575 52.718 53.460 -0.009 0.439 -0.525 C19 CPK 18 CPK N14 N14 N 0 1 N N N -34.351 51.477 53.187 -0.816 1.637 -0.796 N14 CPK 19 CPK C12 C12 C 0 1 N N N -35.850 51.659 53.195 -2.160 1.562 -0.847 C12 CPK 20 CPK O13 O13 O 0 1 N N N -36.551 52.058 52.021 -2.817 2.559 -1.072 O13 CPK 21 CPK O11 O11 O 0 1 N N N -36.657 51.076 54.217 -2.776 0.381 -0.648 O11 CPK 22 CPK C3 C3 C 0 1 N N N -38.067 51.218 53.964 -4.225 0.300 -0.703 C3 CPK 23 CPK C2 C2 C 0 1 N N N -38.706 49.857 54.343 -4.643 -1.091 -1.190 C2 CPK 24 CPK O1 O1 O 0 1 N N N -38.718 49.622 55.818 -6.066 -1.205 -1.115 O1 CPK 25 CPK C4 C4 C 0 1 N N N -38.706 52.327 54.792 -4.805 0.529 0.697 C4 CPK 26 CPK O5 O5 O 0 1 N N N -38.723 51.970 56.235 -6.218 0.317 0.658 O5 CPK 27 CPK C6 C6 C 0 1 N N N -39.340 50.704 56.590 -6.430 -1.034 0.254 C6 CPK 28 CPK C10 C10 C 0 1 N N N -40.838 50.794 56.239 -5.579 -1.962 1.124 C10 CPK 29 CPK C7 C7 C 0 1 N N N -39.192 50.452 58.128 -7.886 -1.382 0.430 C7 CPK 30 CPK O8 O8 O 0 1 N N N -39.630 49.319 58.712 -8.563 -1.651 -0.533 O8 CPK 31 CPK O9 O9 O 0 1 N N N -38.641 51.385 58.804 -8.429 -1.393 1.657 O9 CPK 32 CPK H30 H30 H 0 1 N N N -29.800 47.114 49.211 6.568 -4.106 -1.903 H30 CPK 33 CPK H281 1H28 H 0 0 N N N -26.885 50.259 50.476 5.157 0.109 2.761 H281 CPK 34 CPK H282 2H28 H 0 0 N N N -28.288 51.036 49.955 6.716 0.114 1.900 H282 CPK 35 CPK H321 1H32 H 0 0 N N N -26.169 48.545 51.211 7.965 -1.647 0.903 H321 CPK 36 CPK H322 2H32 H 0 0 N N N -26.273 46.713 51.519 7.996 -1.077 -0.783 H322 CPK 37 CPK H323 3H32 H 0 0 N N N -26.426 47.220 49.930 7.532 0.038 0.526 H323 CPK 38 CPK H241 1H24 H 0 0 N N N -28.135 49.541 54.086 5.232 1.477 -1.289 H241 CPK 39 CPK H242 2H24 H 0 0 N N N -26.792 49.284 53.080 6.762 0.942 -0.549 H242 CPK 40 CPK H23 H23 H 0 1 N N N -27.842 51.459 52.480 5.401 2.045 1.163 H23 CPK 41 CPK H161 1H16 H 0 0 N N N -32.507 49.652 52.186 0.160 3.433 1.066 H161 CPK 42 CPK H162 2H16 H 0 0 N N N -32.075 49.003 53.657 1.431 4.041 -0.026 H162 CPK 43 CPK H151 1H15 H 0 0 N N N -34.659 49.376 53.617 -0.867 3.716 -1.110 H151 CPK 44 CPK H152 2H15 H 0 0 N N N -34.010 50.207 54.908 0.475 2.863 -1.916 H152 CPK 45 CPK H181 1H18 H 0 0 N N N -31.423 53.270 53.130 1.631 -0.079 0.774 H181 CPK 46 CPK H182 2H18 H 0 0 N N N -32.054 52.451 51.829 0.291 0.776 1.583 H182 CPK 47 CPK H191 1H19 H 0 0 N N N -33.608 53.039 54.527 -0.666 -0.401 -0.302 H191 CPK 48 CPK H192 2H19 H 0 0 N N N -34.036 53.637 53.029 0.605 0.207 -1.395 H192 CPK 49 CPK H3 H3 H 0 1 N N N -38.231 51.493 52.896 -4.608 1.057 -1.387 H3 CPK 50 CPK H21 1H2 H 0 1 N N N -39.730 49.761 53.913 -4.321 -1.228 -2.222 H21 CPK 51 CPK H22 2H2 H 0 1 N N N -38.207 49.016 53.806 -4.183 -1.852 -0.559 H22 CPK 52 CPK H41 1H4 H 0 1 N N N -38.209 53.309 54.616 -4.351 -0.171 1.399 H41 CPK 53 CPK H42 2H4 H 0 1 N N N -39.725 52.583 54.419 -4.599 1.551 1.014 H42 CPK 54 CPK H101 1H10 H 0 0 N N N -41.310 51.616 56.825 -4.525 -1.712 0.998 H101 CPK 55 CPK H102 2H10 H 0 0 N N N -41.007 50.908 55.142 -5.859 -1.839 2.169 H102 CPK 56 CPK H103 3H10 H 0 0 N N N -41.362 49.820 56.381 -5.745 -2.996 0.822 H103 CPK 57 CPK HO9 HO9 H 0 1 N N N -38.551 51.232 59.737 -9.363 -1.616 1.771 HO9 CPK 58 # 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 CPK O30 C29 SING N N 1 CPK O30 H30 SING N N 2 CPK C29 O31 DOUB N N 3 CPK C29 C26 SING N N 4 CPK C26 O27 SING N N 5 CPK C26 C32 SING N N 6 CPK C26 O25 SING N N 7 CPK O27 C28 SING N N 8 CPK C28 C23 SING N N 9 CPK C28 H281 SING N N 10 CPK C28 H282 SING N N 11 CPK C32 H321 SING N N 12 CPK C32 H322 SING N N 13 CPK C32 H323 SING N N 14 CPK O25 C24 SING N N 15 CPK C24 C23 SING N N 16 CPK C24 H241 SING N N 17 CPK C24 H242 SING N N 18 CPK C23 O22 SING N N 19 CPK C23 H23 SING N N 20 CPK O22 C20 SING N N 21 CPK C20 O21 DOUB N N 22 CPK C20 N17 SING N N 23 CPK N17 C16 SING N N 24 CPK N17 C18 SING N N 25 CPK C16 C15 SING N N 26 CPK C16 H161 SING N N 27 CPK C16 H162 SING N N 28 CPK C15 N14 SING N N 29 CPK C15 H151 SING N N 30 CPK C15 H152 SING N N 31 CPK C18 C19 SING N N 32 CPK C18 H181 SING N N 33 CPK C18 H182 SING N N 34 CPK C19 N14 SING N N 35 CPK C19 H191 SING N N 36 CPK C19 H192 SING N N 37 CPK N14 C12 SING N N 38 CPK C12 O13 DOUB N N 39 CPK C12 O11 SING N N 40 CPK O11 C3 SING N N 41 CPK C3 C2 SING N N 42 CPK C3 C4 SING N N 43 CPK C3 H3 SING N N 44 CPK C2 O1 SING N N 45 CPK C2 H21 SING N N 46 CPK C2 H22 SING N N 47 CPK O1 C6 SING N N 48 CPK C4 O5 SING N N 49 CPK C4 H41 SING N N 50 CPK C4 H42 SING N N 51 CPK O5 C6 SING N N 52 CPK C6 C10 SING N N 53 CPK C6 C7 SING N N 54 CPK C10 H101 SING N N 55 CPK C10 H102 SING N N 56 CPK C10 H103 SING N N 57 CPK C7 O8 DOUB N N 58 CPK C7 O9 SING N N 59 CPK O9 HO9 SING N N 60 # 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 CPK SMILES ACDLabs 10.04 "O=C(OC1COC(OC1)(C(=O)O)C)N3CCN(C(=O)OC2COC(OC2)(C(=O)O)C)CC3" CPK SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(OC[C@H](CO1)OC(=O)N2CCN(CC2)C(=O)O[C@H]3CO[C@](C)(OC3)C(O)=O)C(O)=O" CPK SMILES CACTVS 3.341 "C[C]1(OC[CH](CO1)OC(=O)N2CCN(CC2)C(=O)O[CH]3CO[C](C)(OC3)C(O)=O)C(O)=O" CPK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O" CPK SMILES "OpenEye OEToolkits" 1.5.0 "CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O" CPK InChI InChI 1.03 "InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+" CPK InChIKey InChI 1.03 GNQQJZKGGHOMBD-RDAHUFKRSA-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 CPK "SYSTEMATIC NAME" ACDLabs 10.04 ;({cis)-5,5'-[piperazine-1,4-diylbis(carbonyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid) ; CPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazin-1-yl]carbonyloxy-2-methyl-1,3-dioxane-2-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 CPK "Create component" 2005-06-29 RCSB CPK "Modify descriptor" 2011-06-04 RCSB #