data_FKG # _chem_comp.id FKG _chem_comp.name "3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-06 _chem_comp.pdbx_modified_date 2018-09-14 _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 352.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKG _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 6CYD _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 FKG C2 C1 C 0 1 Y N N 33.463 -7.190 14.094 2.228 1.620 -0.049 C2 FKG 1 FKG C3 C2 C 0 1 N N S 30.349 -5.535 13.591 0.114 -0.741 1.700 C3 FKG 2 FKG C5 C3 C 0 1 Y N N 30.967 -3.156 13.039 -1.967 -1.613 0.616 C5 FKG 3 FKG C7 C4 C 0 1 Y N N 31.009 -1.398 14.688 -3.708 -0.139 -0.109 C7 FKG 4 FKG C9 C5 C 0 1 Y N N 30.372 -3.644 15.298 -1.739 0.751 0.923 C9 FKG 5 FKG C10 C6 C 0 1 N N N 31.304 0.015 15.064 -5.057 0.074 -0.748 C10 FKG 6 FKG C11 C7 C 0 1 N N N 29.401 -6.363 14.459 0.094 -0.194 3.129 C11 FKG 7 FKG C12 C8 C 0 1 N N N 34.569 -7.743 14.927 2.630 2.993 -0.522 C12 FKG 8 FKG C13 C9 C 0 1 N N N 34.024 -8.178 11.641 4.137 0.078 -1.044 C13 FKG 9 FKG C15 C10 C 0 1 N N N 31.717 -7.474 8.790 4.195 -3.599 -0.498 C15 FKG 10 FKG O1 O1 O 0 1 N N N 35.054 -8.829 11.761 4.797 0.932 -1.609 O1 FKG 11 FKG C1 C11 C 0 1 Y N N 33.359 -7.453 12.694 2.921 0.423 -0.308 C1 FKG 12 FKG N2 N1 N 0 1 N N N 33.402 -8.107 10.408 4.502 -1.225 -1.073 N2 FKG 13 FKG C14 C12 C 0 1 N N N 32.265 -7.422 10.173 3.752 -2.160 -0.438 C14 FKG 14 FKG N3 N2 N 0 1 N N N 31.600 -6.723 11.099 2.668 -1.872 0.221 N3 FKG 15 FKG C C13 C 0 1 Y N N 32.171 -6.781 12.322 2.211 -0.614 0.318 C FKG 16 FKG N1 N3 N 0 1 Y N N 31.661 -6.219 13.446 1.138 -0.040 0.923 N1 FKG 17 FKG N N4 N 0 1 Y N N 32.459 -6.456 14.538 1.180 1.339 0.676 N FKG 18 FKG O O2 O 0 1 N N N 35.686 -6.872 14.979 3.486 3.599 0.449 O FKG 19 FKG C4 C14 C 0 1 Y N N 30.567 -4.084 13.992 -1.234 -0.529 1.062 C4 FKG 20 FKG C8 C15 C 0 1 Y N N 30.585 -2.317 15.641 -2.976 0.946 0.337 C8 FKG 21 FKG F2 F1 F 0 1 N N N 30.355 0.839 14.709 -5.653 1.218 -0.207 F2 FKG 22 FKG F1 F2 F 0 1 N N N 31.500 0.192 16.363 -4.899 0.238 -2.128 F1 FKG 23 FKG F F3 F 0 1 N N N 32.366 0.464 14.487 -5.870 -1.037 -0.500 F FKG 24 FKG C6 C16 C 0 1 Y N N 31.185 -1.831 13.380 -3.204 -1.418 0.031 C6 FKG 25 FKG H1 H1 H 0 1 N N N 29.898 -5.510 12.588 0.342 -1.807 1.723 H1 FKG 26 FKG H2 H2 H 0 1 N N N 31.110 -3.472 12.016 -1.570 -2.612 0.721 H2 FKG 27 FKG H3 H3 H 0 1 N N N 30.051 -4.345 16.054 -1.167 1.598 1.271 H3 FKG 28 FKG H4 H4 H 0 1 N N N 28.438 -5.840 14.553 -0.668 -0.716 3.707 H4 FKG 29 FKG H5 H5 H 0 1 N N N 29.240 -7.346 13.992 1.069 -0.347 3.591 H5 FKG 30 FKG H6 H6 H 0 1 N N N 29.843 -6.500 15.457 -0.133 0.872 3.106 H6 FKG 31 FKG H7 H7 H 0 1 N N N 34.197 -7.903 15.950 3.160 2.909 -1.471 H7 FKG 32 FKG H8 H8 H 0 1 N N N 34.889 -8.704 14.499 1.740 3.607 -0.656 H8 FKG 33 FKG H9 H9 H 0 1 N N N 30.787 -6.889 8.742 4.857 -3.811 0.342 H9 FKG 34 FKG H10 H10 H 0 1 N N N 32.452 -7.052 8.088 3.323 -4.251 -0.446 H10 FKG 35 FKG H11 H11 H 0 1 N N N 31.508 -8.519 8.518 4.727 -3.777 -1.433 H11 FKG 36 FKG H12 H12 H 0 1 N N N 33.822 -8.594 9.643 5.303 -1.492 -1.551 H12 FKG 37 FKG H13 H13 H 0 1 N N N 36.366 -7.260 15.517 3.785 4.487 0.209 H13 FKG 38 FKG H14 H14 H 0 1 N N N 30.420 -1.995 16.658 -3.371 1.945 0.229 H14 FKG 39 FKG H15 H15 H 0 1 N N N 31.495 -1.128 12.621 -3.776 -2.265 -0.318 H15 FKG 40 # 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 FKG C15 C14 SING N N 1 FKG C14 N2 SING N N 2 FKG C14 N3 DOUB N N 3 FKG N2 C13 SING N N 4 FKG N3 C SING N N 5 FKG C13 O1 DOUB N N 6 FKG C13 C1 SING N N 7 FKG C C1 DOUB Y N 8 FKG C N1 SING Y N 9 FKG C1 C2 SING Y N 10 FKG C5 C6 DOUB Y N 11 FKG C5 C4 SING Y N 12 FKG C6 C7 SING Y N 13 FKG N1 C3 SING N N 14 FKG N1 N SING Y N 15 FKG C3 C4 SING N N 16 FKG C3 C11 SING N N 17 FKG C4 C9 DOUB Y N 18 FKG C2 N DOUB Y N 19 FKG C2 C12 SING N N 20 FKG F C10 SING N N 21 FKG C7 C10 SING N N 22 FKG C7 C8 DOUB Y N 23 FKG F2 C10 SING N N 24 FKG C12 O SING N N 25 FKG C10 F1 SING N N 26 FKG C9 C8 SING Y N 27 FKG C3 H1 SING N N 28 FKG C5 H2 SING N N 29 FKG C9 H3 SING N N 30 FKG C11 H4 SING N N 31 FKG C11 H5 SING N N 32 FKG C11 H6 SING N N 33 FKG C12 H7 SING N N 34 FKG C12 H8 SING N N 35 FKG C15 H9 SING N N 36 FKG C15 H10 SING N N 37 FKG C15 H11 SING N N 38 FKG N2 H12 SING N N 39 FKG O H13 SING N N 40 FKG C8 H14 SING N N 41 FKG C6 H15 SING N N 42 # 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 FKG SMILES ACDLabs 12.01 "c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(C)=N3)CO" FKG InChI InChI 1.03 "InChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-6,8,24H,7H2,1-2H3,(H,20,21,25)/t8-/m0/s1" FKG InChIKey InChI 1.03 WOPONWMJGIDXSF-QMMMGPOBSA-N FKG SMILES_CANONICAL CACTVS 3.385 "C[C@H](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F" FKG SMILES CACTVS 3.385 "C[CH](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F" FKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=Nc2c(c(nn2[C@@H](C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1" FKG SMILES "OpenEye OEToolkits" 2.0.6 "CC1=Nc2c(c(nn2C(C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1" # 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 FKG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" FKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(hydroxymethyl)-6-methyl-1-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FKG "Create component" 2018-04-06 RCSB FKG "Initial release" 2018-09-19 RCSB #