data_UWG # _chem_comp.id UWG _chem_comp.name "(1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 180.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UWG _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 5RKB _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 UWG N1 N1 N 0 1 Y N N -19.844 12.590 26.176 0.525 0.784 0.094 N1 UWG 1 UWG C4 C1 C 0 1 Y N N -20.935 13.108 26.864 -0.248 -0.301 0.315 C4 UWG 2 UWG C5 C2 C 0 1 N N N -18.474 13.120 26.165 1.984 0.840 0.210 C5 UWG 3 UWG C6 C3 C 0 1 N N N -18.105 13.486 24.717 2.465 -0.125 1.312 C6 UWG 4 UWG C7 C4 C 0 1 N N N -18.410 14.951 24.583 2.846 -1.417 0.546 C7 UWG 5 UWG C8 C5 C 0 1 N N N -18.090 15.554 25.929 3.489 -0.867 -0.751 C8 UWG 6 UWG N N2 N 0 1 Y N N -20.186 11.544 25.373 -0.315 1.844 -0.270 N UWG 7 UWG C C6 C 0 1 N N N -23.704 12.301 28.260 -3.098 -1.414 -1.135 C UWG 8 UWG O O1 O 0 1 N N N -24.365 12.069 25.863 -3.843 -0.079 0.737 O UWG 9 UWG C1 C7 C 0 1 N N S -23.446 12.645 26.795 -2.739 -0.836 0.236 C1 UWG 10 UWG C2 C8 C 0 1 Y N N -22.031 12.383 26.437 -1.535 0.060 0.104 C2 UWG 11 UWG C3 C9 C 0 1 Y N N -21.533 11.405 25.518 -1.548 1.408 -0.267 C3 UWG 12 UWG C9 C10 C 0 1 N N N -18.388 14.449 26.938 2.635 0.369 -1.102 C9 UWG 13 UWG H1 H1 H 0 1 N N N -20.928 13.912 27.585 0.099 -1.281 0.608 H1 UWG 14 UWG H2 H2 H 0 1 N N N -17.757 12.392 26.572 2.301 1.858 0.439 H2 UWG 15 UWG H3 H3 H 0 1 N N N -18.708 12.901 24.007 3.335 0.284 1.826 H3 UWG 16 UWG H4 H4 H 0 1 N N N -17.037 13.297 24.533 1.662 -0.324 2.023 H4 UWG 17 UWG H5 H5 H 0 1 N N N -17.784 15.404 23.800 3.566 -2.005 1.115 H5 UWG 18 UWG H6 H6 H 0 1 N N N -19.471 15.102 24.337 1.959 -2.007 0.318 H6 UWG 19 UWG H7 H7 H 0 1 N N N -17.031 15.848 25.979 4.524 -0.577 -0.571 H7 UWG 20 UWG H8 H8 H 0 1 N N N -18.724 16.433 26.119 3.433 -1.609 -1.548 H8 UWG 21 UWG H9 H9 H 0 1 N N N -22.947 12.790 28.891 -3.324 -0.600 -1.824 H9 UWG 22 UWG H10 H10 H 0 1 N N N -24.705 12.654 28.549 -2.256 -1.991 -1.517 H10 UWG 23 UWG H11 H11 H 0 1 N N N -23.646 11.211 28.396 -3.969 -2.062 -1.039 H11 UWG 24 UWG H12 H12 H 0 1 N N N -25.255 12.263 26.134 -4.100 0.663 0.173 H12 UWG 25 UWG H13 H13 H 0 1 N N N -23.575 13.735 26.725 -2.513 -1.650 0.925 H13 UWG 26 UWG H14 H14 H 0 1 N N N -22.137 10.665 25.014 -2.426 1.990 -0.506 H14 UWG 27 UWG H15 H15 H 0 1 N N N -17.582 14.396 27.685 1.865 0.098 -1.825 H15 UWG 28 UWG H16 H16 H 0 1 N N N -19.344 14.651 27.443 3.269 1.157 -1.509 H16 UWG 29 # # 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 UWG C7 C6 SING N N 1 UWG C7 C8 SING N N 2 UWG C6 C5 SING N N 3 UWG N C3 DOUB Y N 4 UWG N N1 SING Y N 5 UWG C3 C2 SING Y N 6 UWG O C1 SING N N 7 UWG C8 C9 SING N N 8 UWG C5 N1 SING N N 9 UWG C5 C9 SING N N 10 UWG N1 C4 SING Y N 11 UWG C2 C1 SING N N 12 UWG C2 C4 DOUB Y N 13 UWG C1 C SING N N 14 UWG C4 H1 SING N N 15 UWG C5 H2 SING N N 16 UWG C6 H3 SING N N 17 UWG C6 H4 SING N N 18 UWG C7 H5 SING N N 19 UWG C7 H6 SING N N 20 UWG C8 H7 SING N N 21 UWG C8 H8 SING N N 22 UWG C H9 SING N N 23 UWG C H10 SING N N 24 UWG C H11 SING N N 25 UWG O H12 SING N N 26 UWG C1 H13 SING N N 27 UWG C3 H14 SING N N 28 UWG C9 H15 SING N N 29 UWG C9 H16 SING N N 30 # # 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 UWG SMILES ACDLabs 12.01 "n1(cc(C(C)O)cn1)C2CCCC2" UWG InChI InChI 1.03 "InChI=1S/C10H16N2O/c1-8(13)9-6-11-12(7-9)10-4-2-3-5-10/h6-8,10,13H,2-5H2,1H3/t8-/m0/s1" UWG InChIKey InChI 1.03 TUZCKTQECDPISK-QMMMGPOBSA-N UWG SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)c1cnn(c1)C2CCCC2" UWG SMILES CACTVS 3.385 "C[CH](O)c1cnn(c1)C2CCCC2" UWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cnn(c1)C2CCCC2)O" UWG SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1cnn(c1)C2CCCC2)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 UWG "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol" UWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-1-(1-cyclopentylpyrazol-4-yl)ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UWG "Create component" 2020-06-02 RCSB UWG "Initial release" 2020-06-17 RCSB ##