data_8MP # _chem_comp.id 8MP _chem_comp.name "N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-17 _chem_comp.pdbx_modified_date 2017-04-14 _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 232.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MP _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 5UTR _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 8MP C9 C1 C 0 1 N N N 21.682 -4.056 3.506 3.667 0.486 0.321 C9 8MP 1 8MP N1 N1 N 0 1 N N N 19.630 -8.841 3.075 -1.264 -2.227 0.355 N1 8MP 2 8MP C10 C2 C 0 1 N N N 21.573 -2.715 2.741 4.745 -0.314 -0.413 C10 8MP 3 8MP C2 C3 C 0 1 N N N 18.773 -7.689 2.858 -0.454 -1.194 1.038 C2 8MP 4 8MP N2 N2 N 0 1 N N N 20.229 -5.997 3.813 1.200 0.498 0.495 N2 8MP 5 8MP C11 C4 C 0 1 N N N 21.451 -3.038 1.252 6.125 0.236 -0.049 C11 8MP 6 8MP C3 C5 C 0 1 N N S 18.955 -6.669 3.953 -0.122 -0.028 0.146 C3 8MP 7 8MP C4 C6 C 0 1 N N R 18.916 -7.344 5.323 -1.188 1.067 0.356 C4 8MP 8 8MP O4 O1 O 0 1 N N N 18.819 -6.311 6.288 -0.670 2.314 -0.112 O4 8MP 9 8MP C5 C7 C 0 1 N N R 17.744 -8.285 5.537 -2.428 0.773 -0.354 C5 8MP 10 8MP O5 O2 O 0 1 N N N 17.647 -8.538 6.913 -3.347 1.847 -0.148 O5 8MP 11 8MP C6 C8 C 0 1 N N S 17.856 -9.621 4.814 -3.078 -0.541 0.127 C6 8MP 12 8MP O6 O3 O 0 1 N N N 16.790 -9.787 3.897 -4.452 -0.569 -0.264 O6 8MP 13 8MP C7 C9 C 0 1 N N N 19.150 -9.810 4.052 -2.345 -1.694 -0.504 C7 8MP 14 8MP C8 C10 C 0 1 N N N 20.285 -4.666 3.647 2.307 -0.056 -0.037 C8 8MP 15 8MP O8 O4 O 0 1 N N N 19.285 -3.982 3.594 2.210 -0.989 -0.805 O8 8MP 16 8MP H16 H1 H 0 1 N N N 22.331 -4.747 2.948 3.820 0.400 1.397 H16 8MP 17 8MP H13 H2 H 0 1 N N N 22.109 -3.877 4.504 3.730 1.534 0.029 H13 8MP 18 8MP H1 H3 H 0 1 N N N 19.737 -9.314 2.200 -0.677 -2.867 -0.158 H1 8MP 19 8MP H17 H5 H 0 1 N N N 22.472 -2.107 2.920 4.682 -1.362 -0.120 H17 8MP 20 8MP H01 H6 H 0 1 N N N 20.684 -2.162 3.079 4.591 -0.228 -1.489 H01 8MP 21 8MP H03 H7 H 0 1 N N N 19.026 -7.229 1.891 -1.007 -0.828 1.903 H03 8MP 22 8MP H14 H8 H 0 1 N N N 17.724 -8.018 2.844 0.475 -1.647 1.383 H14 8MP 23 8MP H04 H9 H 0 1 N N N 21.075 -6.529 3.840 1.278 1.245 1.109 H04 8MP 24 8MP H19 H10 H 0 1 N N N 21.371 -2.103 0.679 6.188 1.284 -0.342 H19 8MP 25 8MP H18 H11 H 0 1 N N N 22.341 -3.595 0.924 6.279 0.149 1.026 H18 8MP 26 8MP H20 H12 H 0 1 N N N 20.553 -3.650 1.082 6.893 -0.334 -0.573 H20 8MP 27 8MP H05 H13 H 0 1 N N N 18.138 -5.935 3.898 -0.125 -0.351 -0.895 H05 8MP 28 8MP H06 H14 H 0 1 N N N 19.851 -7.907 5.464 -1.403 1.153 1.421 H06 8MP 29 8MP H07 H15 H 0 1 N N N 18.792 -6.691 7.158 -1.283 3.056 -0.014 H07 8MP 30 8MP H08 H16 H 0 1 N N N 16.831 -7.782 5.186 -2.214 0.691 -1.420 H08 8MP 31 8MP H09 H17 H 0 1 N N N 17.576 -7.715 7.383 -4.199 1.727 -0.590 H09 8MP 32 8MP H10 H18 H 0 1 N N N 17.798 -10.414 5.574 -3.004 -0.610 1.212 H10 8MP 33 8MP H11 H19 H 0 1 N N N 15.962 -9.673 4.349 -4.922 -1.369 0.008 H11 8MP 34 8MP H12 H20 H 0 1 N N N 19.051 -10.764 3.514 -1.913 -1.362 -1.447 H12 8MP 35 8MP H15 H21 H 0 1 N N N 19.942 -9.897 4.811 -3.058 -2.494 -0.708 H15 8MP 36 # 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 8MP C11 C10 SING N N 1 8MP C10 C9 SING N N 2 8MP C2 N1 SING N N 3 8MP C2 C3 SING N N 4 8MP N1 C7 SING N N 5 8MP C9 C8 SING N N 6 8MP O8 C8 DOUB N N 7 8MP C8 N2 SING N N 8 8MP N2 C3 SING N N 9 8MP O6 C6 SING N N 10 8MP C3 C4 SING N N 11 8MP C7 C6 SING N N 12 8MP C6 C5 SING N N 13 8MP C4 C5 SING N N 14 8MP C4 O4 SING N N 15 8MP C5 O5 SING N N 16 8MP C9 H16 SING N N 17 8MP C9 H13 SING N N 18 8MP N1 H1 SING N N 19 8MP C10 H17 SING N N 20 8MP C10 H01 SING N N 21 8MP C2 H03 SING N N 22 8MP C2 H14 SING N N 23 8MP N2 H04 SING N N 24 8MP C11 H19 SING N N 25 8MP C11 H18 SING N N 26 8MP C11 H20 SING N N 27 8MP C3 H05 SING N N 28 8MP C4 H06 SING N N 29 8MP O4 H07 SING N N 30 8MP C5 H08 SING N N 31 8MP O5 H09 SING N N 32 8MP C6 H10 SING N N 33 8MP O6 H11 SING N N 34 8MP C7 H12 SING N N 35 8MP C7 H15 SING N N 36 # 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 8MP SMILES ACDLabs 12.01 "C(C(NC1CNCC(C(C1O)O)O)=O)CC" 8MP InChI InChI 1.03 "InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-5-7(13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7-,9+,10+/m0/s1" 8MP InChIKey InChI 1.03 SWEITPYHDWSHKI-AKEJEFCPSA-N 8MP SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O" 8MP SMILES CACTVS 3.385 "CCCC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O" 8MP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O" 8MP SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(=O)NC1CNCC(C(C1O)O)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 8MP "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide" 8MP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3~{S},4~{R},5~{R},6~{S})-4,5,6-tris(oxidanyl)azepan-3-yl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8MP "Create component" 2017-02-17 RCSB 8MP "Initial release" 2017-04-19 RCSB #