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 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 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 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" CPJ InChI InChI 1.03 "InChI=1S/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+" CPJ InChIKey InChI 1.03 HAVIIPIIAVTNFO-GXZHHNFCSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CPJ "Create component" 2005-06-29 RCSB CPJ "Modify descriptor" 2011-06-04 RCSB #