data_4WM # _chem_comp.id 4WM _chem_comp.name "(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H31 N O4 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-12 _chem_comp.pdbx_modified_date 2015-11-13 _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 380.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WM _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 5BYN _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 4WM N N1 N 0 1 N N N 57.183 -0.392 43.058 1.144 0.309 -1.170 N 4WM 1 4WM O4 O1 O 0 1 N N N 58.722 0.529 41.587 -0.126 -1.348 -0.056 O4 4WM 2 4WM C12 C1 C 0 1 N N S 58.573 -0.307 42.741 1.202 -0.909 -0.352 C12 4WM 3 4WM O3 O2 O 0 1 N N N 59.227 0.221 43.876 1.893 -1.933 -1.070 O3 4WM 4 4WM C13 C2 C 0 1 N N N 59.572 -0.813 44.806 2.442 -2.957 -0.238 C13 4WM 5 4WM C16 C3 C 0 1 N N N 60.344 -2.005 44.232 3.203 -3.964 -1.104 C16 4WM 6 4WM C15 C4 C 0 1 N N N 60.523 -0.195 45.804 3.400 -2.331 0.777 C15 4WM 7 4WM C14 C5 C 0 1 N N N 58.282 -1.275 45.472 1.311 -3.674 0.502 C14 4WM 8 4WM C8 C6 C 0 1 N N R 56.281 0.595 42.570 0.841 1.485 -0.343 C8 4WM 9 4WM C9 C7 C 0 1 N N N 54.934 0.299 43.254 1.990 1.726 0.639 C9 4WM 10 4WM C10 C8 C 0 1 N N N 55.136 -0.197 44.691 3.264 2.060 -0.139 C10 4WM 11 4WM C11 C9 C 0 1 N N N 54.679 -1.637 44.869 4.432 2.212 0.838 C11 4WM 12 4WM O2 O3 O 0 1 N N N 55.665 -2.393 45.535 4.692 0.956 1.468 O2 4WM 13 4WM O1 O4 O 0 1 N N N 53.634 -1.635 45.835 5.596 2.637 0.126 O1 4WM 14 4WM C7 C10 C 0 1 N N N 56.216 0.571 41.027 -0.453 1.242 0.435 C7 4WM 15 4WM SE SE1 SE 0 0 N N N 56.391 -1.069 40.330 -1.951 1.092 -0.820 SE 4WM 16 4WM C2 C11 C 0 1 N N S 54.740 -1.675 39.996 -3.444 0.791 0.415 C2 4WM 17 4WM C3 C12 C 0 1 N N N 53.717 -1.237 41.041 -3.193 -0.461 1.203 C3 4WM 18 4WM C4 C13 C 0 1 N N N 52.315 -1.604 40.582 -4.097 -1.352 1.455 C4 4WM 19 4WM C5 C14 C 0 1 N N N 52.210 -3.123 40.564 -5.520 -1.263 0.987 C5 4WM 20 4WM C6 C15 C 0 1 N N N 53.440 -3.906 40.072 -5.847 0.171 0.564 C6 4WM 21 4WM C1 C16 C 0 1 N N N 54.787 -3.194 39.972 -4.743 0.661 -0.383 C1 4WM 22 4WM H1 H1 H 0 1 N N N 57.113 -0.379 44.055 0.473 0.211 -1.918 H1 4WM 23 4WM H3 H3 H 0 1 N N N 59.642 0.597 41.361 -0.628 -1.631 -0.832 H3 4WM 24 4WM H4 H4 H 0 1 N N N 58.963 -1.312 42.520 1.730 -0.698 0.578 H4 4WM 25 4WM H5 H5 H 0 1 N N N 60.551 -2.729 45.034 4.008 -3.453 -1.632 H5 4WM 26 4WM H6 H6 H 0 1 N N N 59.742 -2.488 43.448 3.622 -4.745 -0.469 H6 4WM 27 4WM H7 H7 H 0 1 N N N 61.293 -1.654 43.801 2.520 -4.410 -1.827 H7 4WM 28 4WM H8 H8 H 0 1 N N N 60.820 -0.952 46.545 2.833 -1.730 1.488 H8 4WM 29 4WM H9 H9 H 0 1 N N N 61.416 0.175 45.279 3.932 -3.119 1.309 H9 4WM 30 4WM H10 H10 H 0 1 N N N 60.025 0.642 46.315 4.117 -1.696 0.256 H10 4WM 31 4WM H11 H11 H 0 1 N N N 58.507 -2.072 46.196 0.639 -4.136 -0.221 H11 4WM 32 4WM H12 H12 H 0 1 N N N 57.815 -0.427 45.994 1.731 -4.442 1.151 H12 4WM 33 4WM H13 H13 H 0 1 N N N 57.592 -1.659 44.707 0.757 -2.953 1.104 H13 4WM 34 4WM H14 H14 H 0 1 N N N 56.616 1.595 42.885 0.722 2.359 -0.984 H14 4WM 35 4WM H15 H15 H 0 1 N N N 54.332 1.220 43.274 1.737 2.558 1.296 H15 4WM 36 4WM H16 H16 H 0 1 N N N 54.403 -0.474 42.679 2.152 0.829 1.235 H16 4WM 37 4WM H17 H17 H 0 1 N N N 56.205 -0.130 44.942 3.481 1.257 -0.843 H17 4WM 38 4WM H18 H18 H 0 1 N N N 54.559 0.445 45.372 3.123 2.993 -0.684 H18 4WM 39 4WM H19 H19 H 0 1 N N N 55.363 -3.288 45.637 4.925 0.248 0.852 H19 4WM 40 4WM H20 H20 H 0 1 N N N 53.325 -2.523 45.970 6.377 2.754 0.683 H20 4WM 41 4WM H21 H21 H 0 1 N N N 57.025 1.204 40.635 -0.365 0.319 1.008 H21 4WM 42 4WM H22 H22 H 0 1 N N N 55.245 0.981 40.713 -0.630 2.076 1.115 H22 4WM 43 4WM H23 H23 H 0 1 N N N 54.453 -1.291 39.006 -3.525 1.637 1.097 H23 4WM 44 4WM H24 H24 H 0 1 N N N 53.954 -0.740 41.970 -2.196 -0.629 1.583 H24 4WM 45 4WM H26 H26 H 0 1 N N N 51.532 -0.910 40.316 -3.810 -2.214 2.039 H26 4WM 46 4WM H28 H28 H 0 1 N N N 51.365 -3.389 39.911 -5.664 -1.931 0.138 H28 4WM 47 4WM H29 H29 H 0 1 N N N 51.997 -3.452 41.592 -6.187 -1.559 1.797 H29 4WM 48 4WM H30 H30 H 0 1 N N N 53.200 -4.282 39.066 -6.807 0.192 0.049 H30 4WM 49 4WM H31 H31 H 0 1 N N N 53.576 -4.755 40.758 -5.890 0.812 1.445 H31 4WM 50 4WM H32 H32 H 0 1 N N N 55.261 -3.501 39.028 -5.019 1.631 -0.796 H32 4WM 51 4WM H33 H33 H 0 1 N N N 55.407 -3.525 40.818 -4.607 -0.059 -1.190 H33 4WM 52 4WM H2 H2 H 0 1 N N N 54.372 -2.080 43.910 4.179 2.953 1.595 H2 4WM 53 # 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 4WM C1 C2 SING N N 1 4WM C1 C6 SING N N 2 4WM C2 SE SING N N 3 4WM C2 C3 SING N N 4 4WM C6 C5 SING N N 5 4WM SE C7 SING N N 6 4WM C5 C4 SING N N 7 4WM C4 C3 DOUB N N 8 4WM C7 C8 SING N N 9 4WM O4 C12 SING N N 10 4WM C8 N SING N N 11 4WM C8 C9 SING N N 12 4WM C12 N SING N N 13 4WM C12 O3 SING N N 14 4WM C9 C10 SING N N 15 4WM O3 C13 SING N N 16 4WM C16 C13 SING N N 17 4WM C10 C11 SING N N 18 4WM C13 C14 SING N N 19 4WM C13 C15 SING N N 20 4WM C11 O2 SING N N 21 4WM C11 O1 SING N N 22 4WM N H1 SING N N 23 4WM O4 H3 SING N N 24 4WM C12 H4 SING N N 25 4WM C16 H5 SING N N 26 4WM C16 H6 SING N N 27 4WM C16 H7 SING N N 28 4WM C15 H8 SING N N 29 4WM C15 H9 SING N N 30 4WM C15 H10 SING N N 31 4WM C14 H11 SING N N 32 4WM C14 H12 SING N N 33 4WM C14 H13 SING N N 34 4WM C8 H14 SING N N 35 4WM C9 H15 SING N N 36 4WM C9 H16 SING N N 37 4WM C10 H17 SING N N 38 4WM C10 H18 SING N N 39 4WM O2 H19 SING N N 40 4WM O1 H20 SING N N 41 4WM C7 H21 SING N N 42 4WM C7 H22 SING N N 43 4WM C2 H23 SING N N 44 4WM C3 H24 SING N N 45 4WM C4 H26 SING N N 46 4WM C5 H28 SING N N 47 4WM C5 H29 SING N N 48 4WM C6 H30 SING N N 49 4WM C6 H31 SING N N 50 4WM C1 H32 SING N N 51 4WM C1 H33 SING N N 52 4WM C11 H2 SING N N 53 # 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 4WM SMILES ACDLabs 12.01 "N(C(O)OC(C)(C)C)C(CCC(O)O)C[Se]C1C=CCCC1" 4WM InChI InChI 1.03 "InChI=1S/C16H31NO4Se/c1-16(2,3)21-15(20)17-12(9-10-14(18)19)11-22-13-7-5-4-6-8-13/h5,7,12-15,17-20H,4,6,8-11H2,1-3H3/t12-,13-,15+/m1/s1" 4WM InChIKey InChI 1.03 UREOHWFKMYYNAM-NFAWXSAZSA-N 4WM SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)O[C@H](O)N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1" 4WM SMILES CACTVS 3.385 "CC(C)(C)O[CH](O)N[CH](CCC(O)O)C[Se][CH]1CCCC=C1" 4WM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)O[C@@H](N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1)O" 4WM SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(NC(CCC(O)O)C[Se]C1CCCC=C1)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 4WM "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol" 4WM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4R)-5-[(1S)-cyclohex-2-en-1-yl]selanyl-4-[[(S)-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]pentane-1,1-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WM "Create component" 2015-06-12 RCSB 4WM "Initial release" 2015-11-18 RCSB #