data_MI0 # _chem_comp.id MI0 _chem_comp.name "(3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _chem_comp.pdbx_modified_date 2012-01-13 _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 264.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MI0 _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 1FQ8 _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 MI0 F1 F1 F 0 1 N N N -15.800 67.308 39.273 2.053 -0.723 1.390 F1 MI0 1 MI0 F2 F2 F 0 1 N N N -14.287 67.312 40.685 1.867 -1.722 -0.656 F2 MI0 2 MI0 N1 N1 N 0 1 N N N -17.416 64.802 38.888 -0.324 -0.192 1.613 N1 MI0 3 MI0 N2 N2 N 0 1 N N N -15.652 68.532 42.361 4.524 -0.317 0.242 N2 MI0 4 MI0 O1 O1 O 0 1 N N N -14.739 64.715 40.095 1.223 1.747 0.217 O1 MI0 5 MI0 O2 O2 O 0 1 N N N -17.210 68.522 40.784 3.463 0.883 -1.293 O2 MI0 6 MI0 C1 C1 C 0 1 N N S -17.182 64.899 40.304 -0.384 -0.057 0.151 C1 MI0 7 MI0 C2 C2 C 0 1 N N N -17.445 63.537 40.990 -1.499 0.921 -0.225 C2 MI0 8 MI0 C3 C3 C 0 1 N N N -18.788 62.897 40.743 -2.852 0.331 0.176 C3 MI0 9 MI0 C4 C4 C 0 1 N N N -19.975 63.730 41.202 -3.133 -0.918 -0.662 C4 MI0 10 MI0 C5 C5 C 0 1 N N N -18.805 61.447 41.222 -3.953 1.366 -0.066 C5 MI0 11 MI0 C6 C6 C 0 1 N N N -21.271 63.008 40.792 -4.487 -1.508 -0.261 C6 MI0 12 MI0 C7 C7 C 0 1 N N N -20.124 60.749 40.920 -5.306 0.776 0.335 C7 MI0 13 MI0 C8 C8 C 0 1 N N N -21.292 61.603 41.410 -5.587 -0.472 -0.503 C8 MI0 14 MI0 C9 C9 C 0 1 N N R -15.823 65.413 40.723 0.954 0.471 -0.368 C9 MI0 15 MI0 C10 C10 C 0 1 N N N -15.569 66.897 40.569 2.069 -0.507 0.008 C10 MI0 16 MI0 C11 C11 C 0 1 N N N -16.389 67.852 41.475 3.401 0.070 -0.395 C11 MI0 17 MI0 C12 C12 C 0 1 N N N -16.287 69.117 43.550 5.819 0.245 -0.149 C12 MI0 18 MI0 H1 H1 H 0 1 N N N -18.339 64.454 38.725 -0.239 0.711 2.056 H1 MI0 19 MI0 H2 H2 H 0 1 N N N -13.913 65.078 40.393 1.277 1.733 1.182 H2 MI0 20 MI0 H3 H3 H 0 1 N N N -17.897 65.666 40.637 -0.589 -1.030 -0.295 H3 MI0 21 MI0 H4 H4 H 0 1 N N N -16.681 62.837 40.621 -1.345 1.865 0.297 H4 MI0 22 MI0 H5 H5 H 0 1 N N N -17.359 63.700 42.075 -1.483 1.094 -1.301 H5 MI0 23 MI0 H6 H6 H 0 1 N N N -18.927 62.865 39.652 -2.833 0.062 1.233 H6 MI0 24 MI0 H7 H7 H 0 1 N N N -19.945 63.848 42.295 -3.153 -0.649 -1.718 H7 MI0 25 MI0 H8 H8 H 0 1 N N N -19.937 64.723 40.730 -2.350 -1.655 -0.489 H8 MI0 26 MI0 H9 H9 H 0 1 N N N -17.997 60.902 40.712 -3.752 2.256 0.531 H9 MI0 27 MI0 H10 H10 H 0 1 N N N -18.647 61.438 42.311 -3.972 1.635 -1.122 H10 MI0 28 MI0 H11 H11 H 0 1 N N N -22.139 63.580 41.152 -4.687 -2.397 -0.858 H11 MI0 29 MI0 H12 H12 H 0 1 N N N -21.314 62.927 39.696 -4.467 -1.776 0.795 H12 MI0 30 MI0 H13 H13 H 0 1 N N N -20.215 60.598 39.834 -5.286 0.508 1.391 H13 MI0 31 MI0 H14 H14 H 0 1 N N N -20.146 59.776 41.432 -6.089 1.514 0.162 H14 MI0 32 MI0 H15 H15 H 0 1 N N N -21.225 61.698 42.504 -5.606 -0.204 -1.560 H15 MI0 33 MI0 H16 H16 H 0 1 N N N -22.233 61.108 41.128 -6.551 -0.893 -0.218 H16 MI0 34 MI0 H17 H17 H 0 1 N N N -15.856 65.209 41.803 0.909 0.571 -1.453 H17 MI0 35 MI0 H18 H18 H 0 1 N N N -15.527 69.633 44.155 6.604 -0.184 0.473 H18 MI0 36 MI0 H19 H19 H 0 1 N N N -17.058 69.837 43.237 6.016 0.010 -1.195 H19 MI0 37 MI0 H20 H20 H 0 1 N N N -16.752 68.319 44.148 5.801 1.327 -0.018 H20 MI0 38 MI0 H21 H21 H 0 1 N N N -14.669 68.642 42.214 4.474 -0.967 0.961 H21 MI0 39 MI0 H22 H22 H 0 1 N Y N -17.323 65.707 38.472 -1.126 -0.693 1.964 H22 MI0 40 # 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 MI0 F1 C10 SING N N 1 MI0 N1 C1 SING N N 2 MI0 N1 H1 SING N N 3 MI0 N2 C12 SING N N 4 MI0 N2 H21 SING N N 5 MI0 O1 C9 SING N N 6 MI0 O1 H2 SING N N 7 MI0 O2 C11 DOUB N N 8 MI0 C1 C9 SING N N 9 MI0 C1 C2 SING N N 10 MI0 C1 H3 SING N N 11 MI0 C2 H4 SING N N 12 MI0 C2 H5 SING N N 13 MI0 C3 C2 SING N N 14 MI0 C3 C4 SING N N 15 MI0 C3 C5 SING N N 16 MI0 C3 H6 SING N N 17 MI0 C4 H7 SING N N 18 MI0 C4 H8 SING N N 19 MI0 C5 H9 SING N N 20 MI0 C5 H10 SING N N 21 MI0 C6 C4 SING N N 22 MI0 C6 C8 SING N N 23 MI0 C6 H11 SING N N 24 MI0 C6 H12 SING N N 25 MI0 C7 C5 SING N N 26 MI0 C7 C8 SING N N 27 MI0 C7 H13 SING N N 28 MI0 C7 H14 SING N N 29 MI0 C8 H15 SING N N 30 MI0 C8 H16 SING N N 31 MI0 C9 H17 SING N N 32 MI0 C10 F2 SING N N 33 MI0 C10 C9 SING N N 34 MI0 C10 C11 SING N N 35 MI0 C11 N2 SING N N 36 MI0 C12 H18 SING N N 37 MI0 C12 H19 SING N N 38 MI0 C12 H20 SING N N 39 MI0 N1 H22 SING N N 40 # 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 MI0 SMILES ACDLabs 12.01 "O=C(NC)C(F)(F)C(O)C(N)CC1CCCCC1" MI0 SMILES_CANONICAL CACTVS 3.370 "CNC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1" MI0 SMILES CACTVS 3.370 "CNC(=O)C(F)(F)[CH](O)[CH](N)CC1CCCCC1" MI0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)C([C@@H]([C@H](CC1CCCCC1)N)O)(F)F" MI0 SMILES "OpenEye OEToolkits" 1.7.0 "CNC(=O)C(C(C(CC1CCCCC1)N)O)(F)F" MI0 InChI InChI 1.03 "InChI=1S/C12H22F2N2O2/c1-16-11(18)12(13,14)10(17)9(15)7-8-5-3-2-4-6-8/h8-10,17H,2-7,15H2,1H3,(H,16,18)/t9-,10+/m0/s1" MI0 InChIKey InChI 1.03 ZJXKKRMJDAUFQJ-VHSXEESVSA-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 MI0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methylpentanamide (non-preferred name)" MI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MI0 "Create component" 2010-11-09 RCSB MI0 "Modify descriptor" 2011-06-04 RCSB #