data_S9M # _chem_comp.id S9M _chem_comp.name "2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 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 2020-03-06 _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 200.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9M _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 5RAY _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 S9M C10 C1 C 0 1 N N R -27.140 100.832 133.780 1.572 -0.459 0.341 C10 S9M 1 S9M C02 C2 C 0 1 Y N N -27.592 99.406 135.935 -0.847 -1.084 0.130 C02 S9M 2 S9M C03 C3 C 0 1 Y N N -27.713 99.359 137.322 -2.185 -0.742 -0.017 C03 S9M 3 S9M C05 C4 C 0 1 Y N N -27.537 100.501 138.084 -2.550 0.588 -0.126 C05 S9M 4 S9M C06 C5 C 0 1 Y N N -27.255 101.701 137.468 -1.581 1.577 -0.088 C06 S9M 5 S9M C08 C6 C 0 1 Y N N -27.148 101.762 136.093 -0.248 1.236 0.059 C08 S9M 6 S9M C09 C7 C 0 1 Y N N -27.322 100.623 135.303 0.120 -0.091 0.174 C09 S9M 7 S9M C11 C8 C 0 1 N N N -26.706 99.647 132.911 2.238 -0.690 -1.040 C11 S9M 8 S9M C12 C9 C 0 1 N N N -26.780 100.242 131.514 3.721 -0.375 -0.717 C12 S9M 9 S9M F04 F1 F 0 1 N N N -28.010 98.185 137.959 -3.129 -1.708 -0.055 F04 S9M 10 S9M F07 F2 F 0 1 N N N -27.099 102.818 138.223 -1.939 2.875 -0.195 F07 S9M 11 S9M N13 N1 N 0 1 N N N -27.506 101.331 131.641 3.640 0.724 0.270 N13 S9M 12 S9M N14 N2 N 0 1 N N N -28.132 101.359 133.122 2.333 0.673 0.914 N14 S9M 13 S9M O01 O1 O 0 1 N N N -27.791 98.221 135.218 -0.486 -2.391 0.238 O01 S9M 14 S9M H101 H1 H 0 0 N N N -26.301 101.540 133.707 1.671 -1.345 0.969 H101 S9M 15 S9M H051 H2 H 0 0 N N N -27.621 100.452 139.160 -3.590 0.855 -0.241 H051 S9M 16 S9M H081 H3 H 0 0 N N N -26.926 102.707 135.620 0.506 2.009 0.088 H081 S9M 17 S9M H111 H4 H 0 0 N N N -25.683 99.325 133.155 2.118 -1.723 -1.365 H111 S9M 18 S9M H112 H5 H 0 0 N N N -27.395 98.796 133.021 1.843 0.001 -1.785 H112 S9M 19 S9M H121 H6 H 0 0 N N N -25.773 100.490 131.147 4.211 -1.246 -0.281 H121 S9M 20 S9M H122 H7 H 0 0 N N N -27.260 99.537 130.819 4.248 -0.050 -1.614 H122 S9M 21 S9M H131 H8 H 0 0 N N N -26.931 102.137 131.503 4.381 0.654 0.951 H131 S9M 22 S9M H141 H9 H 0 0 N N N -28.330 102.291 133.427 2.426 0.578 1.914 H141 S9M 23 S9M H011 H10 H 0 0 N N N -27.680 98.390 134.290 -0.470 -2.721 1.146 H011 S9M 24 # # 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 S9M C02 O01 SING N N 1 S9M C03 C02 DOUB Y N 2 S9M F04 C03 SING N N 3 S9M C05 C03 SING Y N 4 S9M C06 C05 DOUB Y N 5 S9M F07 C06 SING N N 6 S9M C08 C06 SING Y N 7 S9M C09 C08 DOUB Y N 8 S9M C10 C09 SING N N 9 S9M C11 C10 SING N N 10 S9M C12 C11 SING N N 11 S9M N13 C12 SING N N 12 S9M N14 N13 SING N N 13 S9M C02 C09 SING Y N 14 S9M C10 N14 SING N N 15 S9M C10 H101 SING N N 16 S9M C05 H051 SING N N 17 S9M C08 H081 SING N N 18 S9M C11 H111 SING N N 19 S9M C11 H112 SING N N 20 S9M C12 H121 SING N N 21 S9M C12 H122 SING N N 22 S9M N13 H131 SING N N 23 S9M N14 H141 SING N N 24 S9M O01 H011 SING N N 25 # # 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 S9M SMILES ACDLabs 12.01 "C2(c1c(O)c(cc(c1)F)F)NNCC2" S9M InChI InChI 1.03 "InChI=1S/C9H10F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h3-4,8,12-14H,1-2H2" S9M InChIKey InChI 1.03 OZEHKQMLTPTKCZ-UHFFFAOYSA-N S9M SMILES_CANONICAL CACTVS 3.385 "Oc1c(F)cc(F)cc1[C@H]2CCNN2" S9M SMILES CACTVS 3.385 "Oc1c(F)cc(F)cc1[CH]2CCNN2" S9M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1[C@H]2CCNN2)O)F)F" S9M SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1C2CCNN2)O)F)F" # # 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 S9M "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol" S9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,4-bis(fluoranyl)-6-[(3~{R})-pyrazolidin-3-yl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S9M "Create component" 2020-03-06 RCSB S9M "Other modification" 2020-03-25 RCSB S9M "Initial release" 2020-04-22 RCSB ##