data_D8A # _chem_comp.id D8A _chem_comp.name "(1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2020-04-17 _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 199.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8A _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 5QBD _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 D8A C4 C1 C 0 1 N N N -11.515 1.408 -0.702 -1.940 1.119 0.068 C4 D8A 1 D8A C5 C2 C 0 1 N N N -13.017 1.629 -0.853 -3.285 1.020 -0.656 C5 D8A 2 D8A C6 C3 C 0 1 N N R -9.546 1.295 0.938 0.190 -0.079 0.587 C6 D8A 3 D8A C7 C4 C 0 1 N N N -8.619 2.382 0.387 1.061 -1.325 0.290 C7 D8A 4 D8A C8 C5 C 0 1 N N R -7.343 2.363 1.224 2.497 -0.807 0.551 C8 D8A 5 D8A C9 C6 C 0 1 N N S -7.563 1.229 2.222 2.483 0.637 0.010 C9 D8A 6 D8A C10 C7 C 0 1 N N R -9.058 1.198 2.386 1.016 1.101 0.033 C10 D8A 7 D8A O1 O1 O 0 1 N N N -7.187 3.605 1.910 3.451 -1.598 -0.161 O1 D8A 8 D8A O O2 O 0 1 N N N -6.929 1.484 3.471 2.984 0.665 -1.327 O D8A 9 D8A N N1 N 0 1 N N N -9.521 -0.044 3.079 0.871 2.271 0.909 N D8A 10 D8A C3 C8 C 0 1 N N N -11.052 1.597 0.742 -1.155 -0.178 -0.137 C3 D8A 11 D8A C2 C9 C 0 1 N N N -11.470 2.983 1.231 -1.953 -1.353 0.429 C2 D8A 12 D8A C1 C10 C 0 1 N N N -12.972 3.213 1.080 -3.298 -1.452 -0.295 C1 D8A 13 D8A C C11 C 0 1 N N N -13.426 3.001 -0.353 -4.084 -0.155 -0.090 C D8A 14 D8A H1 H1 H 0 1 N N N -11.273 0.384 -1.022 -1.371 1.956 -0.336 H1 D8A 15 D8A H2 H2 H 0 1 N N N -10.984 2.127 -1.343 -2.112 1.276 1.133 H2 D8A 16 D8A H3 H3 H 0 1 N N N -13.287 1.540 -1.916 -3.845 1.944 -0.510 H3 D8A 17 D8A H4 H4 H 0 1 N N N -13.552 0.862 -0.273 -3.113 0.864 -1.721 H4 D8A 18 D8A H5 H5 H 0 1 N N N -9.315 0.348 0.428 0.037 0.033 1.660 H5 D8A 19 D8A H6 H6 H 0 1 N N N -8.380 2.174 -0.666 0.815 -2.139 0.971 H6 D8A 20 D8A H7 H7 H 0 1 N N N -9.105 3.366 0.465 0.946 -1.639 -0.747 H7 D8A 21 D8A H8 H8 H 0 1 N N N -6.475 2.142 0.586 2.718 -0.815 1.618 H8 D8A 22 D8A H9 H9 H 0 1 N N N -7.214 0.281 1.787 3.088 1.281 0.649 H9 D8A 23 D8A H10 H10 H 0 1 N N N -9.390 2.085 2.945 0.686 1.346 -0.976 H10 D8A 24 D8A H11 H11 H 0 1 N N N -6.391 3.583 2.428 4.368 -1.318 -0.034 H11 D8A 25 D8A H12 H12 H 0 1 N N N -7.089 0.758 4.062 3.899 0.363 -1.411 H12 D8A 26 D8A H13 H13 H 0 1 N N N -9.173 -0.052 4.017 1.406 3.052 0.560 H13 D8A 27 D8A H14 H14 H 0 1 N N N -10.521 -0.064 3.094 -0.100 2.520 1.023 H14 D8A 28 D8A H16 H16 H 0 1 N N N -11.602 0.865 1.352 -0.983 -0.334 -1.202 H16 D8A 29 D8A H17 H17 H 0 1 N N N -11.201 3.081 2.293 -1.393 -2.277 0.283 H17 D8A 30 D8A H18 H18 H 0 1 N N N -10.933 3.743 0.645 -2.125 -1.197 1.494 H18 D8A 31 D8A H19 H19 H 0 1 N N N -13.208 4.245 1.381 -3.126 -1.609 -1.360 H19 D8A 32 D8A H20 H20 H 0 1 N N N -13.509 2.509 1.733 -3.867 -2.289 0.109 H20 D8A 33 D8A H21 H21 H 0 1 N N N -12.968 3.769 -0.993 -4.255 0.001 0.975 H21 D8A 34 D8A H22 H22 H 0 1 N N N -14.521 3.090 -0.401 -5.041 -0.226 -0.605 H22 D8A 35 # # 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 D8A C5 C4 SING N N 1 D8A C5 C SING N N 2 D8A C4 C3 SING N N 3 D8A C C1 SING N N 4 D8A C7 C6 SING N N 5 D8A C7 C8 SING N N 6 D8A C3 C6 SING N N 7 D8A C3 C2 SING N N 8 D8A C6 C10 SING N N 9 D8A C1 C2 SING N N 10 D8A C8 O1 SING N N 11 D8A C8 C9 SING N N 12 D8A C9 C10 SING N N 13 D8A C9 O SING N N 14 D8A C10 N SING N N 15 D8A C4 H1 SING N N 16 D8A C4 H2 SING N N 17 D8A C5 H3 SING N N 18 D8A C5 H4 SING N N 19 D8A C6 H5 SING N N 20 D8A C7 H6 SING N N 21 D8A C7 H7 SING N N 22 D8A C8 H8 SING N N 23 D8A C9 H9 SING N N 24 D8A C10 H10 SING N N 25 D8A O1 H11 SING N N 26 D8A O H12 SING N N 27 D8A N H13 SING N N 28 D8A N H14 SING N N 29 D8A C3 H16 SING N N 30 D8A C2 H17 SING N N 31 D8A C2 H18 SING N N 32 D8A C1 H19 SING N N 33 D8A C1 H20 SING N N 34 D8A C H21 SING N N 35 D8A C H22 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 D8A SMILES ACDLabs 12.01 "C2C(C1C(C(C(C1)O)O)N)CCCC2" D8A InChI InChI 1.03 "InChI=1S/C11H21NO2/c12-10-8(6-9(13)11(10)14)7-4-2-1-3-5-7/h7-11,13-14H,1-6,12H2/t8-,9-,10-,11-/m1/s1" D8A InChIKey InChI 1.03 CZPCDIVNIKVJDW-GWOFURMSSA-N D8A SMILES_CANONICAL CACTVS 3.385 "N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C2CCCCC2" D8A SMILES CACTVS 3.385 "N[CH]1[CH](O)[CH](O)C[CH]1C2CCCCC2" D8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)O" D8A SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)C2CC(C(C2N)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 D8A "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol" D8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S},3~{R},4~{R})-3-azanyl-4-cyclohexyl-cyclopentane-1,2-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 D8A "Create component" 2017-10-23 RCSB D8A "Initial release" 2020-04-22 RCSB ##