data_OEV # _chem_comp.id OEV _chem_comp.name "(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H29 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-21 _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 287.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OEV _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 3D50 _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 OEV C1 C1 C 0 1 N N R 31.009 66.499 9.883 1.749 -0.527 0.263 C1 OEV 1 OEV N1 N1 N 0 1 N N N 30.664 65.654 10.988 0.488 -0.708 -0.470 N1 OEV 2 OEV C2 C2 C 0 1 N N S 32.092 65.757 9.039 2.801 -1.488 -0.293 C2 OEV 3 OEV O2 O2 O 0 1 N N N 33.175 65.425 9.825 2.473 -2.828 0.081 O2 OEV 4 OEV C3 C3 C 0 1 N N S 32.452 66.621 7.871 4.165 -1.108 0.297 C3 OEV 5 OEV O3 O3 O 0 1 N N N 33.542 66.206 7.120 5.137 -2.090 -0.068 O3 OEV 6 OEV C4 C4 C 0 1 N N R 31.247 66.778 6.926 4.571 0.257 -0.263 C4 OEV 7 OEV O4 O4 O 0 1 N N N 31.480 67.732 5.949 5.712 0.741 0.449 O4 OEV 8 OEV C5 C5 C 0 1 N N N 29.915 67.005 7.670 3.441 1.233 -0.115 C5 OEV 9 OEV C6 C6 C 0 1 N N N 28.692 67.329 6.837 3.756 2.702 -0.235 C6 OEV 10 OEV O6 O6 O 0 1 N N N 27.509 67.092 7.509 2.558 3.461 -0.065 O6 OEV 11 OEV C7 C7 C 0 1 N N N 29.817 66.848 9.023 2.214 0.891 0.107 C7 OEV 12 OEV C8 C8 C 0 1 N N N 29.529 66.141 11.753 -0.660 -0.300 0.350 C8 OEV 13 OEV C9 C9 C 0 1 N N N 29.740 67.565 12.208 -1.952 -0.503 -0.445 C9 OEV 14 OEV C10 C10 C 0 1 N N N 28.942 67.929 13.476 -3.148 -0.077 0.409 C10 OEV 15 OEV C11 C11 C 0 1 N N N 27.462 68.163 13.264 -4.440 -0.281 -0.386 C11 OEV 16 OEV C12 C12 C 0 1 N N N 26.986 68.010 11.856 -5.636 0.145 0.468 C12 OEV 17 OEV C13 C13 C 0 1 N N N 25.547 68.501 11.572 -6.928 -0.058 -0.327 C13 OEV 18 OEV C14 C14 C 0 1 N N N 24.571 67.353 11.530 -8.124 0.368 0.526 C14 OEV 19 OEV C15 C15 C 0 1 N N N 23.866 67.169 10.196 -9.416 0.164 -0.268 C15 OEV 20 OEV H1 H1 H 0 1 N N N 31.393 67.454 10.271 1.587 -0.740 1.319 H1 OEV 21 OEV H2 H2 H 0 1 N N N 30.434 64.749 10.629 0.504 -0.208 -1.346 H2 OEV 22 OEV H3 H3 H 0 1 N N N 31.702 64.804 8.651 2.833 -1.409 -1.380 H3 OEV 23 OEV H4 H4 H 0 1 N N N 33.950 65.349 9.281 3.100 -3.491 -0.239 H4 OEV 24 OEV H5 H5 H 0 1 N N N 32.745 67.575 8.333 4.092 -1.051 1.383 H5 OEV 25 OEV H6 H6 H 0 1 N N N 33.283 66.111 6.211 6.024 -1.911 0.272 H6 OEV 26 OEV H7 H7 H 0 1 N N N 31.132 65.812 6.412 4.823 0.154 -1.319 H7 OEV 27 OEV H8 H8 H 0 1 N N N 31.533 68.591 6.351 6.026 1.604 0.147 H8 OEV 28 OEV H9 H9 H 0 1 N N N 28.729 68.394 6.566 4.476 2.983 0.533 H9 OEV 29 OEV H10 H10 H 0 1 N N N 28.709 66.676 5.952 4.178 2.904 -1.220 H10 OEV 30 OEV H11 H11 H 0 1 N N N 27.680 67.038 8.442 2.685 4.418 -0.130 H11 OEV 31 OEV H12 H12 H 0 1 N N N 28.854 66.978 9.495 1.477 1.676 0.189 H12 OEV 32 OEV H13 H13 H 0 1 N N N 28.631 66.100 11.120 -0.693 -0.904 1.257 H13 OEV 33 OEV H14 H14 H 0 1 N N N 29.413 65.506 12.644 -0.560 0.752 0.617 H14 OEV 34 OEV H15 H15 H 0 1 N N N 30.810 67.701 12.425 -1.919 0.101 -1.352 H15 OEV 35 OEV H16 H16 H 0 1 N N N 29.386 68.222 11.400 -2.052 -1.555 -0.712 H16 OEV 36 OEV H17 H17 H 0 1 N N N 29.048 67.095 14.186 -3.181 -0.681 1.316 H17 OEV 37 OEV H18 H18 H 0 1 N N N 29.356 68.882 13.836 -3.048 0.975 0.676 H18 OEV 38 OEV H19 H19 H 0 1 N N N 26.919 67.431 13.880 -4.407 0.323 -1.293 H19 OEV 39 OEV H20 H20 H 0 1 N N N 27.664 68.592 11.215 -5.669 -0.459 1.375 H20 OEV 40 OEV H21 H21 H 0 1 N N N 25.245 69.195 12.370 -6.895 0.546 -1.234 H21 OEV 41 OEV H22 H22 H 0 1 N N N 25.538 69.000 10.592 -7.028 -1.110 -0.594 H22 OEV 42 OEV H23 H23 H 0 1 N N N 25.129 66.430 11.745 -8.156 -0.236 1.433 H23 OEV 43 OEV H24 H24 H 0 1 N N N 23.789 67.578 12.270 -8.024 1.419 0.794 H24 OEV 44 OEV H25 H25 H 0 1 N N N 22.779 67.125 10.358 -10.268 0.468 0.340 H25 OEV 45 OEV H26 H26 H 0 1 N N N 24.104 68.016 9.536 -9.383 0.768 -1.175 H26 OEV 46 OEV H27 H27 H 0 1 N N N 24.205 66.233 9.728 -9.516 -0.888 -0.535 H27 OEV 47 OEV H28 H28 H 0 1 N N N 27.274 69.211 13.540 -4.540 -1.332 -0.653 H28 OEV 48 OEV H29 H29 H 0 1 N N N 26.980 66.928 11.656 -5.536 1.197 0.735 H29 OEV 49 # 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 OEV C1 N1 SING N N 1 OEV C1 H1 SING N N 2 OEV N1 C8 SING N N 3 OEV N1 H2 SING N N 4 OEV C2 C1 SING N N 5 OEV C2 O2 SING N N 6 OEV C2 H3 SING N N 7 OEV O2 H4 SING N N 8 OEV C3 C2 SING N N 9 OEV C3 H5 SING N N 10 OEV O3 C3 SING N N 11 OEV O3 H6 SING N N 12 OEV C4 C3 SING N N 13 OEV C4 C5 SING N N 14 OEV C4 H7 SING N N 15 OEV O4 C4 SING N N 16 OEV O4 H8 SING N N 17 OEV C5 C7 DOUB N N 18 OEV C6 C5 SING N N 19 OEV C6 O6 SING N N 20 OEV C6 H9 SING N N 21 OEV C6 H10 SING N N 22 OEV O6 H11 SING N N 23 OEV C7 C1 SING N N 24 OEV C7 H12 SING N N 25 OEV C8 C9 SING N N 26 OEV C8 H13 SING N N 27 OEV C8 H14 SING N N 28 OEV C9 C10 SING N N 29 OEV C9 H15 SING N N 30 OEV C9 H16 SING N N 31 OEV C10 H17 SING N N 32 OEV C10 H18 SING N N 33 OEV C11 C10 SING N N 34 OEV C11 H19 SING N N 35 OEV C12 C11 SING N N 36 OEV C12 H20 SING N N 37 OEV C13 C12 SING N N 38 OEV C13 H21 SING N N 39 OEV C13 H22 SING N N 40 OEV C14 C13 SING N N 41 OEV C14 H23 SING N N 42 OEV C14 H24 SING N N 43 OEV C15 C14 SING N N 44 OEV C15 H25 SING N N 45 OEV C15 H26 SING N N 46 OEV C15 H27 SING N N 47 OEV C11 H28 SING N N 48 OEV C12 H29 SING N N 49 # 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 OEV SMILES ACDLabs 10.04 "OC1C(=CC(NCCCCCCCC)C(O)C1O)CO" OEV SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O" OEV SMILES CACTVS 3.341 "CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O" OEV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H]1O)O)O)CO" OEV SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCNC1C=C(C(C(C1O)O)O)CO" OEV InChI InChI 1.03 "InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1" OEV InChIKey InChI 1.03 UPZUHYMBTUUPML-KBXIAJHMSA-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 OEV "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol" OEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OEV "Create component" 2008-05-21 RCSB OEV "Modify descriptor" 2011-06-04 RCSB #