data_BT7 # _chem_comp.id BT7 _chem_comp.name "(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 F2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2018-01-05 _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 218.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BT7 _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 6ARY _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 BT7 N10 N1 N 0 1 Y N N -60.081 57.902 15.870 -0.955 0.079 -1.686 N10 BT7 1 BT7 C11 C1 C 0 1 N N S -57.683 58.781 18.697 2.153 0.709 0.119 C11 BT7 2 BT7 C01 C2 C 0 1 N N N -60.456 61.142 14.803 -2.915 -2.376 -0.745 C01 BT7 3 BT7 C02 C3 C 0 1 N N N -61.927 60.793 15.144 -3.048 -1.472 0.481 C02 BT7 4 BT7 C03 C4 C 0 1 N N N -62.112 59.548 16.094 -2.806 -0.018 0.071 C03 BT7 5 BT7 C04 C5 C 0 1 N N N -63.111 58.453 15.554 -3.074 0.900 1.266 C04 BT7 6 BT7 C05 C6 C 0 1 N N N -63.281 57.242 16.502 -2.951 2.360 0.824 C05 BT7 7 BT7 C07 C7 C 0 1 Y N N -59.985 59.386 17.592 -0.355 0.375 0.435 C07 BT7 8 BT7 C08 C8 C 0 1 Y N N -58.830 58.603 17.696 0.744 0.457 -0.351 C08 BT7 9 BT7 C09 C9 C 0 1 Y N N -58.906 57.677 16.586 0.340 0.268 -1.676 C09 BT7 10 BT7 C13 C10 C 0 1 N N N -57.095 57.386 18.941 2.915 -0.616 0.180 C13 BT7 11 BT7 F14 F1 F 0 1 N N N -57.943 56.575 19.665 4.186 -0.399 0.724 F14 BT7 12 BT7 F15 F2 F 0 1 N N N -56.019 57.425 19.834 2.213 -1.521 0.983 F15 BT7 13 BT7 N06 N2 N 0 1 Y N N -60.738 58.957 16.503 -1.416 0.141 -0.365 N06 BT7 14 BT7 O12 O1 O 0 1 N N N -56.717 59.579 18.071 2.808 1.594 -0.792 O12 BT7 15 BT7 H1 H1 H 0 1 N N N -58.051 59.217 19.637 2.130 1.161 1.111 H1 BT7 16 BT7 H2 H2 H 0 1 N N N -60.431 62.019 14.139 -3.116 -3.409 -0.459 H2 BT7 17 BT7 H3 H3 H 0 1 N N N -59.909 61.368 15.730 -3.630 -2.064 -1.506 H3 BT7 18 BT7 H4 H4 H 0 1 N N N -59.984 60.286 14.298 -1.903 -2.301 -1.145 H4 BT7 19 BT7 H5 H5 H 0 1 N N N -62.381 61.667 15.634 -4.051 -1.569 0.898 H5 BT7 20 BT7 H6 H6 H 0 1 N N N -62.456 60.585 14.202 -2.313 -1.765 1.231 H6 BT7 21 BT7 H7 H7 H 0 1 N N N -62.564 59.939 17.017 -3.476 0.246 -0.747 H7 BT7 22 BT7 H8 H8 H 0 1 N N N -64.096 58.922 15.410 -4.079 0.719 1.645 H8 BT7 23 BT7 H9 H9 H 0 1 N N N -62.735 58.087 14.587 -2.346 0.696 2.051 H9 BT7 24 BT7 H10 H10 H 0 1 N N N -63.989 56.526 16.059 -1.918 2.572 0.551 H10 BT7 25 BT7 H11 H11 H 0 1 N N N -62.307 56.752 16.649 -3.598 2.535 -0.036 H11 BT7 26 BT7 H12 H12 H 0 1 N N N -63.668 57.587 17.472 -3.251 3.014 1.643 H12 BT7 27 BT7 H13 H13 H 0 1 N N N -60.251 60.197 18.254 -0.378 0.477 1.510 H13 BT7 28 BT7 H14 H14 H 0 1 N N N -58.166 56.927 16.349 0.985 0.276 -2.542 H14 BT7 29 BT7 H15 H15 H 0 1 N N N -56.810 56.931 17.981 3.016 -1.024 -0.826 H15 BT7 30 BT7 H16 H16 H 0 1 N N N -55.985 59.714 18.662 2.865 1.256 -1.696 H16 BT7 31 # 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 BT7 C01 C02 SING N N 1 BT7 C02 C03 SING N N 2 BT7 C04 C03 SING N N 3 BT7 C04 C05 SING N N 4 BT7 N10 N06 SING Y N 5 BT7 N10 C09 DOUB Y N 6 BT7 C03 N06 SING N N 7 BT7 N06 C07 SING Y N 8 BT7 C09 C08 SING Y N 9 BT7 C07 C08 DOUB Y N 10 BT7 C08 C11 SING N N 11 BT7 O12 C11 SING N N 12 BT7 C11 C13 SING N N 13 BT7 C13 F14 SING N N 14 BT7 C13 F15 SING N N 15 BT7 C11 H1 SING N N 16 BT7 C01 H2 SING N N 17 BT7 C01 H3 SING N N 18 BT7 C01 H4 SING N N 19 BT7 C02 H5 SING N N 20 BT7 C02 H6 SING N N 21 BT7 C03 H7 SING N N 22 BT7 C04 H8 SING N N 23 BT7 C04 H9 SING N N 24 BT7 C05 H10 SING N N 25 BT7 C05 H11 SING N N 26 BT7 C05 H12 SING N N 27 BT7 C07 H13 SING N N 28 BT7 C09 H14 SING N N 29 BT7 C13 H15 SING N N 30 BT7 O12 H16 SING N N 31 # 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 BT7 SMILES ACDLabs 12.01 "n1n(C(CC)CC)cc(C(C(F)F)O)c1" BT7 InChI InChI 1.03 "InChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1" BT7 InChIKey InChI 1.03 LKTXIVWHOJXFEW-VIFPVBQESA-N BT7 SMILES_CANONICAL CACTVS 3.385 "CCC(CC)n1cc(cn1)[C@H](O)C(F)F" BT7 SMILES CACTVS 3.385 "CCC(CC)n1cc(cn1)[CH](O)C(F)F" BT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CC)n1cc(cn1)[C@@H](C(F)F)O" BT7 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CC)n1cc(cn1)C(C(F)F)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 BT7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol" BT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S})-2,2-bis(fluoranyl)-1-(1-pentan-3-ylpyrazol-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 BT7 "Create component" 2017-08-24 RCSB BT7 "Initial release" 2018-01-10 RCSB #