data_N88 # _chem_comp.id N88 _chem_comp.name "(1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-03 _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 273.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N88 _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 3N8N _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 N88 C C C 0 1 N N N -1.472 33.741 81.503 -2.546 -1.965 0.372 C N88 1 N88 C1 C1 C 0 1 N N R -1.322 34.857 80.484 -2.086 -0.709 -0.324 C1 N88 2 N88 O1 O1 O 0 1 N N N -1.367 34.021 82.723 -2.527 -3.138 -0.280 O1 N88 3 N88 C2 C2 C 0 1 N N N -0.923 34.230 79.132 -2.758 0.504 0.323 C2 N88 4 N88 O2 O2 O 0 1 N N N -1.691 32.574 81.088 -2.926 -1.916 1.517 O2 N88 5 N88 C3 C3 C 0 1 N N R -1.201 35.140 77.928 -2.095 1.775 -0.221 C3 N88 6 N88 O3 O3 O 0 1 N N N -0.983 34.438 76.693 -2.820 2.923 0.223 O3 N88 7 N88 C4 C4 C 0 1 N N R -2.617 35.742 77.926 -0.658 1.836 0.302 C4 N88 8 N88 O4 O4 O 0 1 N N N -2.553 37.123 77.550 0.048 2.878 -0.373 O4 N88 9 N88 C5 C5 C 0 1 N N N -3.340 35.655 79.256 0.036 0.527 0.061 C5 N88 10 N88 C6 C6 C 0 1 N N N -2.614 35.652 80.394 -0.595 -0.594 -0.208 C6 N88 11 N88 C13 C13 C 0 1 N N N -4.692 35.580 79.285 1.505 0.498 0.132 C13 N88 12 N88 N14 N14 N 0 1 N N N -5.331 35.500 80.471 2.173 -0.623 -0.203 N14 N88 13 N88 C15 C15 C 0 1 N N N -6.652 36.030 80.827 3.627 -0.688 -0.032 C15 N88 14 N88 C16 C16 C 0 1 N N N -7.663 34.877 80.821 4.133 -2.059 -0.484 C16 N88 15 N88 C17 C17 C 0 1 N N N -7.136 37.133 79.885 4.289 0.404 -0.874 C17 N88 16 N88 C18 C18 C 0 1 N N N -6.548 36.607 82.235 3.976 -0.477 1.443 C18 N88 17 N88 O19 O19 O 0 1 N N N -5.317 35.558 78.223 2.115 1.485 0.495 O19 N88 18 N88 O30 O30 O 0 1 N N N -0.308 35.778 80.904 -2.451 -0.772 -1.704 O30 N88 19 N88 HO1 HO1 H 0 1 N N N -1.478 33.232 83.240 -2.831 -3.916 0.208 HO1 N88 20 N88 H2 H2 H 0 1 N N N 0.156 34.017 79.158 -3.819 0.510 0.076 H2 N88 21 N88 H2A H2A H 0 1 N N N -1.500 33.303 79.001 -2.634 0.457 1.405 H2A N88 22 N88 H3 H3 H 0 1 N N N -0.491 35.975 78.020 -2.087 1.746 -1.311 H3 N88 23 N88 HO3 HO3 H 0 1 N N N -1.160 35.019 75.962 -2.455 3.763 -0.085 HO3 N88 24 N88 H4 H4 H 0 1 N N N -3.188 35.139 77.205 -0.672 2.046 1.372 H4 N88 25 N88 HO4 HO4 H 0 1 N N N -3.428 37.492 77.549 0.931 3.050 -0.017 HO4 N88 26 N88 H6 H6 H 0 1 N N N -2.954 36.219 81.248 -0.004 -1.486 -0.360 H6 N88 27 N88 HN14 HN14 H 0 0 N N N -4.843 35.019 81.199 1.692 -1.387 -0.558 HN14 N88 28 N88 H16 H16 H 0 1 N N N -8.659 35.261 81.087 3.884 -2.210 -1.535 H16 N88 29 N88 H16A H16A H 0 0 N N N -7.699 34.427 79.818 5.214 -2.108 -0.357 H16A N88 30 N88 H16B H16B H 0 0 N N N -7.356 34.116 81.554 3.661 -2.837 0.116 H16B N88 31 N88 H17 H17 H 0 1 N N N -8.127 37.483 80.208 3.928 1.380 -0.552 H17 N88 32 N88 H17A H17A H 0 0 N N N -6.425 37.972 79.908 5.371 0.355 -0.747 H17A N88 33 N88 H17B H17B H 0 0 N N N -7.203 36.737 78.861 4.040 0.253 -1.925 H17B N88 34 N88 H18 H18 H 0 1 N N N -7.524 37.015 82.537 3.504 -1.255 2.043 H18 N88 35 N88 H18A H18A H 0 0 N N N -6.250 35.813 82.935 5.058 -0.525 1.571 H18A N88 36 N88 H18B H18B H 0 0 N N N -5.795 37.409 82.248 3.615 0.500 1.765 H18B N88 37 N88 HO30 HO30 H 0 0 N N N -0.223 36.471 80.260 -2.065 -1.520 -2.180 HO30 N88 38 # 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 N88 C O1 SING N N 1 N88 C1 C SING N N 2 N88 C1 O30 SING N N 3 N88 O1 HO1 SING N N 4 N88 C2 C1 SING N N 5 N88 C2 H2 SING N N 6 N88 C2 H2A SING N N 7 N88 O2 C DOUB N N 8 N88 C3 C2 SING N N 9 N88 C3 H3 SING N N 10 N88 O3 C3 SING N N 11 N88 O3 HO3 SING N N 12 N88 C4 C3 SING N N 13 N88 C4 C5 SING N N 14 N88 C4 H4 SING N N 15 N88 O4 C4 SING N N 16 N88 O4 HO4 SING N N 17 N88 C5 C13 SING N N 18 N88 C5 C6 DOUB N N 19 N88 C6 C1 SING N N 20 N88 C6 H6 SING N N 21 N88 C13 N14 SING N N 22 N88 N14 C15 SING N N 23 N88 N14 HN14 SING N N 24 N88 C15 C18 SING N N 25 N88 C16 C15 SING N N 26 N88 C16 H16 SING N N 27 N88 C16 H16A SING N N 28 N88 C16 H16B SING N N 29 N88 C17 C15 SING N N 30 N88 C17 H17 SING N N 31 N88 C17 H17A SING N N 32 N88 C17 H17B SING N N 33 N88 C18 H18 SING N N 34 N88 C18 H18A SING N N 35 N88 C18 H18B SING N N 36 N88 O19 C13 DOUB N N 37 N88 O30 HO30 SING N N 38 # 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 N88 SMILES ACDLabs 12.01 "O=C(O)C1(O)C=C(C(=O)NC(C)(C)C)C(O)C(O)C1" N88 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)NC(=O)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O" N88 SMILES CACTVS 3.370 "CC(C)(C)NC(=O)C1=C[C](O)(C[CH](O)[CH]1O)C(O)=O" N88 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)NC(=O)C1=C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O" N88 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)NC(=O)C1=CC(CC(C1O)O)(C(=O)O)O" N88 InChI InChI 1.03 "InChI=1S/C12H19NO6/c1-11(2,3)13-9(16)6-4-12(19,10(17)18)5-7(14)8(6)15/h4,7-8,14-15,19H,5H2,1-3H3,(H,13,16)(H,17,18)/t7-,8-,12+/m1/s1" N88 InChIKey InChI 1.03 BDNCEUNKGWSSTP-RWYTXXIDSA-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 N88 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid" N88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxy-cyclohex-2-ene-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 N88 "Create component" 2010-06-03 RCSB N88 "Modify descriptor" 2011-06-04 RCSB #