data_32D # _chem_comp.id 32D _chem_comp.name "(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H16 F3 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 431.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32D _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 4B05 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 32D C1 C1 C 0 1 Y N N 8.161 3.319 -18.345 4.142 -1.922 -1.603 C1 32D 1 32D C2 C2 C 0 1 Y N N 7.640 2.958 -19.577 2.964 -1.192 -1.589 C2 32D 2 32D C3 C3 C 0 1 Y N N 6.277 3.076 -19.792 2.307 -0.973 -0.403 C3 32D 3 32D C4 C4 C 0 1 Y N N 5.480 3.528 -18.784 2.818 -1.481 0.794 C4 32D 4 32D C5 C5 C 0 1 Y N N 5.977 3.906 -17.548 4.005 -2.215 0.774 C5 32D 5 32D C6 C6 C 0 1 Y N N 7.340 3.797 -17.335 4.659 -2.431 -0.426 C6 32D 6 32D F7 F7 F 0 1 N N N 5.213 4.407 -16.558 4.514 -2.713 1.923 F7 32D 7 32D C8 C8 C 0 1 N N N 4.117 3.512 -19.324 1.902 -1.085 1.882 C8 32D 8 32D N9 N9 N 0 1 N N N 4.082 3.072 -20.547 0.905 -0.392 1.424 N9 32D 9 32D C10 C10 C 0 1 N N S 5.454 2.775 -21.026 1.040 -0.245 -0.030 C10 32D 10 32D C11 C11 C 0 1 Y N N 5.671 1.307 -21.329 -0.142 -0.868 -0.727 C11 32D 11 32D C12 C12 C 0 1 Y N N 6.536 0.906 -22.337 0.024 -1.472 -1.960 C12 32D 12 32D C13 C13 C 0 1 Y N N 6.726 -0.434 -22.602 -1.056 -2.046 -2.605 C13 32D 13 32D C14 C14 C 0 1 Y N N 6.086 -1.395 -21.840 -2.307 -2.018 -2.022 C14 32D 14 32D C15 C15 C 0 1 Y N N 5.234 -1.033 -20.813 -2.479 -1.411 -0.780 C15 32D 15 32D C16 C16 C 0 1 Y N N 5.046 0.323 -20.578 -1.386 -0.839 -0.132 C16 32D 16 32D C17 C17 C 0 1 Y N N 4.628 -2.042 -19.952 -3.822 -1.377 -0.147 C17 32D 17 32D C18 C18 C 0 1 Y N N 5.319 -3.166 -19.538 -4.928 -1.949 -0.780 C18 32D 18 32D N19 N19 N 0 1 Y N N 4.856 -4.074 -18.670 -6.105 -1.897 -0.182 N19 32D 19 32D C20 C20 C 0 1 Y N N 3.622 -3.831 -18.204 -6.243 -1.317 0.994 C20 32D 20 32D N21 N21 N 0 1 Y N N 2.826 -2.809 -18.543 -5.226 -0.765 1.625 N21 32D 21 32D C22 C22 C 0 1 Y N N 3.364 -1.937 -19.408 -4.012 -0.777 1.100 C22 32D 22 32D C24 C24 C 0 1 Y N N 5.752 3.694 -22.223 1.151 1.213 -0.396 C24 32D 23 32D C25 C25 C 0 1 Y N N 6.930 4.415 -22.197 1.928 1.617 -1.470 C25 32D 24 32D C26 C26 C 0 1 Y N N 7.271 5.243 -23.235 2.006 2.963 -1.777 C26 32D 25 32D N27 N27 N 0 1 Y N N 6.516 5.401 -24.323 1.352 3.857 -1.060 N27 32D 26 32D C28 C28 C 0 1 Y N N 5.359 4.738 -24.374 0.604 3.508 -0.032 C28 32D 27 32D C29 C29 C 0 1 Y N N 4.946 3.869 -23.360 0.474 2.181 0.331 C29 32D 28 32D C30 C30 C 0 1 N N N 4.596 4.946 -25.654 -0.122 4.569 0.755 C30 32D 29 32D F31 F31 F 0 1 N N N 3.453 5.724 -25.620 -0.435 5.642 -0.087 F31 32D 30 32D F32 F32 F 0 1 N N N 4.321 3.792 -26.313 -1.300 4.033 1.285 F32 32D 31 32D N34 N34 N 0 1 N N N 3.033 3.858 -18.561 2.083 -1.408 3.210 N34 32D 32 32D H1 H1 H 0 1 N N N 9.223 3.227 -18.169 4.656 -2.098 -2.536 H1 32D 33 32D H2 H2 H 0 1 N N N 8.288 2.590 -20.359 2.563 -0.796 -2.511 H2 32D 34 32D H6 H6 H 0 1 N N N 7.764 4.084 -16.384 5.577 -2.999 -0.443 H6 32D 35 32D H341 H341 H 0 0 N N N 2.110 3.781 -18.939 2.854 -1.931 3.481 H341 32D 36 32D H342 H342 H 0 0 N N N 3.164 4.188 -17.626 1.439 -1.113 3.873 H342 32D 37 32D H12 H12 H 0 1 N N N 7.064 1.648 -22.918 1.000 -1.496 -2.421 H12 32D 38 32D H16 H16 H 0 1 N N N 4.386 0.623 -19.778 -1.514 -0.370 0.833 H16 32D 39 32D H13 H13 H 0 1 N N N 7.378 -0.735 -23.409 -0.921 -2.517 -3.568 H13 32D 40 32D H14 H14 H 0 1 N N N 6.254 -2.441 -22.050 -3.150 -2.466 -2.527 H14 32D 41 32D H18 H18 H 0 1 N N N 6.307 -3.323 -19.946 -4.823 -2.426 -1.744 H18 32D 42 32D H22 H22 H 0 1 N N N 2.763 -1.089 -19.701 -3.183 -0.327 1.625 H22 32D 43 32D H20 H20 H 0 1 N N N 3.230 -4.531 -17.481 -7.220 -1.293 1.454 H20 32D 44 32D H25 H25 H 0 1 N N N 7.591 4.325 -21.348 2.466 0.890 -2.061 H25 32D 45 32D H29 H29 H 0 1 N N N 4.012 3.335 -23.450 -0.143 1.901 1.171 H29 32D 46 32D H26 H26 H 0 1 N N N 8.197 5.795 -23.168 2.609 3.286 -2.612 H26 32D 47 32D H30 H30 H 0 1 N N N 5.300 5.493 -26.298 0.516 4.919 1.567 H30 32D 48 # 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 32D C1 C2 SING Y N 1 32D C1 C6 DOUB Y N 2 32D C2 C3 DOUB Y N 3 32D C3 C4 SING Y N 4 32D C3 C10 SING N N 5 32D C4 C5 DOUB Y N 6 32D C4 C8 SING N N 7 32D C5 C6 SING Y N 8 32D C5 F7 SING N N 9 32D C8 N9 DOUB N N 10 32D C8 N34 SING N N 11 32D N9 C10 SING N N 12 32D C10 C11 SING N N 13 32D C10 C24 SING N N 14 32D C11 C12 SING Y N 15 32D C11 C16 DOUB Y N 16 32D C12 C13 DOUB Y N 17 32D C13 C14 SING Y N 18 32D C14 C15 DOUB Y N 19 32D C15 C16 SING Y N 20 32D C15 C17 SING N N 21 32D C17 C18 DOUB Y N 22 32D C17 C22 SING Y N 23 32D C18 N19 SING Y N 24 32D N19 C20 DOUB Y N 25 32D C20 N21 SING Y N 26 32D N21 C22 DOUB Y N 27 32D C24 C25 DOUB Y N 28 32D C24 C29 SING Y N 29 32D C25 C26 SING Y N 30 32D C26 N27 DOUB Y N 31 32D N27 C28 SING Y N 32 32D C28 C29 DOUB Y N 33 32D C28 C30 SING N N 34 32D C30 F31 SING N N 35 32D C30 F32 SING N N 36 32D C1 H1 SING N N 37 32D C2 H2 SING N N 38 32D C6 H6 SING N N 39 32D N34 H341 SING N N 40 32D N34 H342 SING N N 41 32D C12 H12 SING N N 42 32D C16 H16 SING N N 43 32D C13 H13 SING N N 44 32D C14 H14 SING N N 45 32D C18 H18 SING N N 46 32D C22 H22 SING N N 47 32D C20 H20 SING N N 48 32D C25 H25 SING N N 49 32D C29 H29 SING N N 50 32D C26 H26 SING N N 51 32D C30 H30 SING N N 52 # 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 32D SMILES ACDLabs 12.01 "FC(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5" 32D InChI InChI 1.03 "InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1" 32D InChIKey InChI 1.03 MRXBCEQZNKUUIP-DEOSSOPVSA-N 32D SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15" 32D SMILES CACTVS 3.385 "NC1=N[C](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15" 32D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)[C@@]2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5" 32D SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)C2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5" # 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 32D "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1H-isoindol-3-amine" 32D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-3-[2-[bis(fluoranyl)methyl]pyridin-4-yl]-7-fluoranyl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 32D "Create component" 2012-06-28 EBI 32D "Initial release" 2012-10-12 RCSB 32D "Modify descriptor" 2014-09-05 RCSB #