data_CPJ
# 
_chem_comp.id                                    CPJ 
_chem_comp.name                                  BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 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                    2008-10-14 
_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                        436.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPJ 
_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        2A3W 
_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 
CPJ O31  O31  O 0 1 N N N 11.223 17.211 -36.742 8.749   -2.578 -0.852 O31  CPJ 1  
CPJ C29  C29  C 0 1 N N N 11.280 16.274 -35.910 8.120   -1.948 0.152  C29  CPJ 2  
CPJ O30  O30  O 0 1 N N N 12.226 16.151 -35.100 8.008   -2.487 1.228  O30  CPJ 3  
CPJ C26  C26  C 0 1 N N N 10.175 15.241 -35.894 7.552   -0.568 -0.062 C26  CPJ 4  
CPJ O27  O27  O 0 1 N N N 8.908  15.921 -36.006 7.049   -0.067 1.174  O27  CPJ 5  
CPJ C28  C28  C 0 1 N N N 7.752  15.125 -35.724 6.738   1.313  0.975  C28  CPJ 6  
CPJ C32  C32  C 0 1 N N N 10.387 14.313 -37.094 8.657   0.360  -0.573 C32  CPJ 7  
CPJ O25  O25  O 0 1 N N N 10.277 14.496 -34.665 6.508   -0.636 -1.031 O25  CPJ 8  
CPJ C24  C24  C 0 1 N N N 9.161  13.657 -34.343 6.162   0.708  -1.373 C24  CPJ 9  
CPJ C23  C23  C 0 1 N N N 7.893  14.496 -34.342 5.669   1.434  -0.117 C23  CPJ 10 
CPJ O22  O22  O 0 1 N N N 8.057  15.562 -33.413 4.433   0.826  0.343  O22  CPJ 11 
CPJ C20  C20  C 0 1 N N N 6.808  16.175 -32.980 3.250   1.291  -0.099 C20  CPJ 12 
CPJ O21  O21  O 0 1 N N N 5.737  15.749 -33.400 3.216   2.219  -0.883 O21  CPJ 13 
CPJ N17  N17  N 0 1 N N N 6.924  17.190 -32.120 2.102   0.728  0.328  N17  CPJ 14 
CPJ C16  C16  C 0 1 N N N 5.792  17.915 -31.578 0.814   1.234  -0.153 C16  CPJ 15 
CPJ C15  C15  C 0 1 N N N 5.040  17.055 -30.582 -0.320  0.425  0.481  C15  CPJ 16 
CPJ N14  N14  N 0 1 N N N 3.862  17.709 -30.055 -1.608  0.931  0.000  N14  CPJ 17 
CPJ C12  C12  C 0 1 N N N 3.754  17.933 -28.751 -2.755  0.368  0.427  C12  CPJ 18 
CPJ O13  O13  O 0 1 N N N 4.623  17.618 -27.945 -2.721  -0.560 1.211  O13  CPJ 19 
CPJ O11  O11  O 0 1 N N N 2.540  18.580 -28.287 -3.939  0.832  -0.015 O11  CPJ 20 
CPJ C3   C3   C 0 1 N N N 2.548  18.754 -26.872 -5.175  0.225  0.445  C3   CPJ 21 
CPJ C2   C2   C 0 1 N N N 2.780  20.223 -26.537 -6.290  1.276  0.456  C2   CPJ 22 
CPJ O1   O1   O 0 1 N N N 1.685  20.998 -27.027 -7.528  0.640  0.783  O1   CPJ 23 
CPJ C4   C4   C 0 1 N N N 1.195  18.309 -26.326 -5.574  -0.909 -0.505 C4   CPJ 24 
CPJ O5   O5   O 0 1 N N N 0.171  19.172 -26.831 -6.855  -1.412 -0.120 O5   CPJ 25 
CPJ C6   C6   C 0 1 N N N 0.385  20.574 -26.581 -7.781  -0.332 -0.229 C6   CPJ 26 
CPJ C10  C10  C 0 1 N N N 0.174  20.894 -25.100 -7.639  0.320  -1.606 C10  CPJ 27 
CPJ C7   C7   C 0 1 N N N -0.613 21.376 -27.369 -9.183  -0.863 -0.071 C7   CPJ 28 
CPJ O8   O8   O 0 1 N N N -1.634 20.815 -27.830 -9.681  -1.721 -0.975 O8   CPJ 29 
CPJ O9   O9   O 0 1 N N N -0.377 22.590 -27.527 -9.857  -0.517 0.870  O9   CPJ 30 
CPJ H31  H31  H 0 1 N N N 10.504 17.304 -37.356 9.113   -3.463 -0.714 H31  CPJ 31 
CPJ H281 1H28 H 0 0 N N N 6.805  15.704 -35.828 6.360   1.740  1.904  H281 CPJ 32 
CPJ H282 2H28 H 0 0 N N N 7.561  14.363 -36.516 7.636   1.848  0.666  H282 CPJ 33 
CPJ H321 1H32 H 0 0 N N N 9.572  13.551 -37.082 9.460   0.407  0.162  H321 CPJ 34 
CPJ H322 2H32 H 0 0 N N N 10.451 14.863 -38.061 9.048   -0.024 -1.515 H322 CPJ 35 
CPJ H323 3H32 H 0 0 N N N 11.404 13.858 -37.115 8.249   1.358  -0.729 H323 CPJ 36 
CPJ H241 1H24 H 0 0 N N N 9.084  12.774 -35.019 5.372   0.701  -2.123 H241 CPJ 37 
CPJ H242 2H24 H 0 0 N N N 9.306  13.107 -33.384 7.039   1.220  -1.770 H242 CPJ 38 
CPJ H23  H23  H 0 1 N N N 7.009  13.867 -34.079 5.499   2.486  -0.346 H23  CPJ 39 
CPJ H17  H17  H 0 1 N N N 7.888  17.414 -31.874 2.129   -0.013 0.954  H17  CPJ 40 
CPJ H161 1H16 H 0 0 N N N 6.098  18.891 -31.135 0.710   2.283  0.123  H161 CPJ 41 
CPJ H162 2H16 H 0 0 N N N 5.122  18.300 -32.382 0.768   1.136  -1.237 H162 CPJ 42 
CPJ H151 1H15 H 0 0 N N N 4.783  16.064 -31.023 -0.216  -0.624 0.205  H151 CPJ 43 
CPJ H152 2H15 H 0 0 N N N 5.711  16.717 -29.758 -0.273  0.523  1.565  H152 CPJ 44 
CPJ H14  H14  H 0 1 N N N 3.077  18.024 -30.625 -1.635  1.672  -0.626 H14  CPJ 45 
CPJ H3   H3   H 0 1 N N N 3.364  18.147 -26.414 -5.035  -0.170 1.451  H3   CPJ 46 
CPJ H21  1H2  H 0 1 N N N 2.958  20.385 -25.448 -6.064  2.039  1.201  H21  CPJ 47 
CPJ H22  2H2  H 0 1 N N N 3.761  20.592 -26.915 -6.366  1.738  -0.528 H22  CPJ 48 
CPJ H41  1H4  H 0 1 N N N 0.985  17.235 -26.541 -5.623  -0.529 -1.526 H41  CPJ 49 
CPJ H42  2H4  H 0 1 N N N 1.187  18.252 -25.212 -4.836  -1.709 -0.448 H42  CPJ 50 
CPJ H101 1H10 H 0 0 N N N -0.833 20.565 -24.754 -6.626  0.705  -1.723 H101 CPJ 51 
CPJ H102 2H10 H 0 0 N N N 0.984  20.461 -24.468 -7.839  -0.420 -2.381 H102 CPJ 52 
CPJ H103 3H10 H 0 0 N N N 0.347  21.974 -24.885 -8.351  1.140  -1.694 H103 CPJ 53 
CPJ HO8  HO8  H 0 1 N N N -2.264 21.321 -28.327 -10.581 -2.062 -0.874 HO8  CPJ 54 
# 
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 
CPJ O31 C29  SING N N 1  
CPJ O31 H31  SING N N 2  
CPJ C29 O30  DOUB N N 3  
CPJ C29 C26  SING N N 4  
CPJ C26 O27  SING N N 5  
CPJ C26 C32  SING N N 6  
CPJ C26 O25  SING N N 7  
CPJ O27 C28  SING N N 8  
CPJ C28 C23  SING N N 9  
CPJ C28 H281 SING N N 10 
CPJ C28 H282 SING N N 11 
CPJ C32 H321 SING N N 12 
CPJ C32 H322 SING N N 13 
CPJ C32 H323 SING N N 14 
CPJ O25 C24  SING N N 15 
CPJ C24 C23  SING N N 16 
CPJ C24 H241 SING N N 17 
CPJ C24 H242 SING N N 18 
CPJ C23 O22  SING N N 19 
CPJ C23 H23  SING N N 20 
CPJ O22 C20  SING N N 21 
CPJ C20 O21  DOUB N N 22 
CPJ C20 N17  SING N N 23 
CPJ N17 C16  SING N N 24 
CPJ N17 H17  SING N N 25 
CPJ C16 C15  SING N N 26 
CPJ C16 H161 SING N N 27 
CPJ C16 H162 SING N N 28 
CPJ C15 N14  SING N N 29 
CPJ C15 H151 SING N N 30 
CPJ C15 H152 SING N N 31 
CPJ N14 C12  SING N N 32 
CPJ N14 H14  SING N N 33 
CPJ C12 O13  DOUB N N 34 
CPJ C12 O11  SING N N 35 
CPJ O11 C3   SING N N 36 
CPJ C3  C2   SING N N 37 
CPJ C3  C4   SING N N 38 
CPJ C3  H3   SING N N 39 
CPJ C2  O1   SING N N 40 
CPJ C2  H21  SING N N 41 
CPJ C2  H22  SING N N 42 
CPJ O1  C6   SING N N 43 
CPJ C4  O5   SING N N 44 
CPJ C4  H41  SING N N 45 
CPJ C4  H42  SING N N 46 
CPJ O5  C6   SING N N 47 
CPJ C6  C10  SING N N 48 
CPJ C6  C7   SING N N 49 
CPJ C10 H101 SING N N 50 
CPJ C10 H102 SING N N 51 
CPJ C10 H103 SING N N 52 
CPJ C7  O8   SING N N 53 
CPJ C7  O9   DOUB N N 54 
CPJ O8  HO8  SING N N 55 
# 
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 
CPJ SMILES           ACDLabs              10.04 O=C(OC1COC(OC1)(C(=O)O)C)NCCNC(=O)OC2COC(OC2)(C(=O)O)C                                                                                                                                           
CPJ InChI            InChI                1.02b InChI=1/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15+,16+/f/h17-19,21H 
CPJ InChIKey         InChI                1.02b HAVIIPIIAVTNFO-VGWAWAPFDQ                                                                                                                                                                        
CPJ SMILES_CANONICAL CACTVS               3.341 C[C@]1(OC[C@@H](CO1)OC(=O)NCCNC(=O)O[C@H]2CO[C@](C)(OC2)C(O)=O)C(O)=O                                                                                                                            
CPJ SMILES           CACTVS               3.341 C[C]1(OC[CH](CO1)OC(=O)NCCNC(=O)O[CH]2CO[C](C)(OC2)C(O)=O)C(O)=O                                                                                                                                 
CPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O                                                                                                                                           
CPJ SMILES           "OpenEye OEToolkits" 1.5.0 CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=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 
CPJ "SYSTEMATIC NAME" ACDLabs              10.04 
;({cis)-5,5'-[ethane-1,2-diylbis(carbamoyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid)
;
CPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[2-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonylamino]ethylcarbamoyloxy]-2-methyl-1,3-dioxane-2-carboxylic acid" 
# 
