data_8FY # _chem_comp.id 8FY _chem_comp.name "N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-03 _chem_comp.pdbx_modified_date 2018-05-04 _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 382.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FY _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 5UNP _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 8FY C5 C1 C 0 1 Y N N -1.451 -39.409 -27.794 2.017 0.369 -0.025 C5 8FY 1 8FY C7 C2 C 0 1 N N N -1.448 -38.508 -30.049 0.924 2.576 -0.166 C7 8FY 2 8FY C8 C3 C 0 1 Y N N -0.377 -38.193 -31.050 -0.468 3.151 -0.130 C8 8FY 3 8FY C10 C4 C 0 1 Y N N 0.239 -37.757 -33.209 -2.364 3.776 -1.266 C10 8FY 4 8FY C15 C5 C 0 1 Y N N 0.283 -39.132 -25.752 0.897 -2.016 0.281 C15 8FY 5 8FY C21 C6 C 0 1 Y N N 1.531 -38.532 -26.308 -0.557 -1.744 0.357 C21 8FY 6 8FY C22 C7 C 0 1 Y N N 2.836 -38.816 -25.867 -1.038 -0.760 1.237 C22 8FY 7 8FY C24 C8 C 0 1 Y N N 3.740 -37.190 -27.452 -3.284 -1.201 0.529 C24 8FY 8 8FY C26 C9 C 0 1 Y N N 4.619 -35.635 -28.991 -5.458 -1.604 -0.135 C26 8FY 9 8FY C28 C10 C 0 1 Y N N 2.234 -35.894 -28.885 -3.731 -2.893 -1.164 C28 8FY 10 8FY C1 C11 C 0 1 N N N -5.327 -39.944 -28.818 6.780 0.121 -0.334 C1 8FY 11 8FY N2 N1 N 0 1 N N N -4.778 -40.537 -27.577 5.531 0.887 -0.320 N2 8FY 12 8FY C3 C12 C 0 1 Y N N -3.505 -40.190 -27.134 4.319 0.234 -0.172 C3 8FY 13 8FY N4 N2 N 0 1 Y N N -2.679 -39.785 -28.073 3.203 0.952 -0.163 N4 8FY 14 8FY N6 N3 N 0 1 N N N -0.725 -39.009 -28.875 0.855 1.120 -0.021 N6 8FY 15 8FY N9 N4 N 0 1 Y N N -0.707 -38.029 -32.311 -1.137 3.281 -1.258 N9 8FY 16 8FY C11 C13 C 0 1 Y N N 1.572 -37.641 -32.827 -2.943 4.160 -0.067 C11 8FY 17 8FY C12 C14 C 0 1 Y N N 1.873 -37.811 -31.480 -2.207 4.014 1.098 C12 8FY 18 8FY N13 N5 N 0 1 Y N N 0.886 -38.091 -30.637 -0.987 3.505 1.028 N13 8FY 19 8FY C14 C15 C 0 1 Y N N -0.979 -39.450 -26.462 1.970 -1.026 0.112 C14 8FY 20 8FY C16 C16 C 0 1 Y N N 0.031 -39.403 -24.445 1.501 -3.228 0.355 C16 8FY 21 8FY N17 N6 N 0 1 Y N N -1.246 -39.875 -24.274 2.857 -3.074 0.246 N17 8FY 22 8FY C19 C17 C 0 1 Y N N -1.894 -39.911 -25.478 3.173 -1.750 0.098 C19 8FY 23 8FY N20 N7 N 0 1 Y N N -3.136 -40.275 -25.855 4.318 -1.082 -0.046 N20 8FY 24 8FY C23 C18 C 0 1 Y N N 3.907 -38.175 -26.437 -2.366 -0.492 1.326 C23 8FY 25 8FY N25 N8 N 0 1 Y N N 4.775 -36.544 -28.037 -4.594 -0.949 0.603 N25 8FY 26 8FY C27 C19 C 0 1 Y N N 3.340 -35.286 -29.430 -5.057 -2.593 -1.030 C27 8FY 27 8FY C29 C20 C 0 1 Y N N 2.429 -36.871 -27.875 -2.807 -2.188 -0.371 C29 8FY 28 8FY C30 C21 C 0 1 Y N N 1.355 -37.543 -27.270 -1.432 -2.456 -0.444 C30 8FY 29 8FY H1 H1 H 0 1 N N N -2.020 -37.603 -29.795 1.396 2.825 -1.116 H1 8FY 30 8FY H2 H2 H 0 1 N N N -2.131 -39.276 -30.441 1.511 2.995 0.652 H2 8FY 31 8FY H3 H3 H 0 1 N N N -0.032 -37.625 -34.246 -2.908 3.876 -2.193 H3 8FY 32 8FY H4 H4 H 0 1 N N N 2.995 -39.538 -25.080 -0.342 -0.211 1.853 H4 8FY 33 8FY H5 H5 H 0 1 N N N 5.485 -35.163 -29.430 -6.509 -1.371 -0.045 H5 8FY 34 8FY H6 H6 H 0 1 N N N 1.240 -35.634 -29.218 -3.402 -3.651 -1.860 H6 8FY 35 8FY H7 H7 H 0 1 N N N -6.337 -40.340 -28.999 6.885 -0.419 0.607 H7 8FY 36 8FY H8 H8 H 0 1 N N N -5.376 -38.850 -28.711 6.761 -0.589 -1.161 H8 8FY 37 8FY H9 H9 H 0 1 N N N -4.675 -40.201 -29.666 7.622 0.802 -0.458 H9 8FY 38 8FY H10 H10 H 0 1 N N N -5.412 -40.301 -26.841 5.554 1.853 -0.414 H10 8FY 39 8FY H11 H11 H 0 1 N N N -0.182 -39.793 -29.174 -0.005 0.682 0.076 H11 8FY 40 8FY H12 H12 H 0 1 N N N 2.345 -37.427 -33.550 -3.943 4.568 -0.041 H12 8FY 41 8FY H13 H13 H 0 1 N N N 2.889 -37.717 -31.127 -2.625 4.302 2.051 H13 8FY 42 8FY H14 H14 H 0 1 N N N 0.743 -39.265 -23.645 0.990 -4.171 0.481 H14 8FY 43 8FY H15 H15 H 0 1 N N N -1.644 -40.152 -23.399 3.501 -3.798 0.270 H15 8FY 44 8FY H16 H16 H 0 1 N N N 4.905 -38.424 -26.107 -2.719 0.267 2.009 H16 8FY 45 8FY H17 H17 H 0 1 N N N 3.220 -34.537 -30.199 -5.793 -3.115 -1.624 H17 8FY 46 8FY H18 H18 H 0 1 N N N 0.349 -37.281 -27.564 -1.059 -3.205 -1.126 H18 8FY 47 # 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 8FY C10 C11 DOUB Y N 1 8FY C10 N9 SING Y N 2 8FY C11 C12 SING Y N 3 8FY N9 C8 DOUB Y N 4 8FY C12 N13 DOUB Y N 5 8FY C8 N13 SING Y N 6 8FY C8 C7 SING N N 7 8FY C7 N6 SING N N 8 8FY C27 C26 DOUB Y N 9 8FY C27 C28 SING Y N 10 8FY C26 N25 SING Y N 11 8FY C28 C29 DOUB Y N 12 8FY N6 C5 SING N N 13 8FY C1 N2 SING N N 14 8FY N4 C5 DOUB Y N 15 8FY N4 C3 SING Y N 16 8FY N25 C24 DOUB Y N 17 8FY C29 C24 SING Y N 18 8FY C29 C30 SING Y N 19 8FY C5 C14 SING Y N 20 8FY N2 C3 SING N N 21 8FY C24 C23 SING Y N 22 8FY C30 C21 DOUB Y N 23 8FY C3 N20 DOUB Y N 24 8FY C14 C15 SING Y N 25 8FY C14 C19 DOUB Y N 26 8FY C23 C22 DOUB Y N 27 8FY C21 C22 SING Y N 28 8FY C21 C15 SING N N 29 8FY N20 C19 SING Y N 30 8FY C15 C16 DOUB Y N 31 8FY C19 N17 SING Y N 32 8FY C16 N17 SING Y N 33 8FY C7 H1 SING N N 34 8FY C7 H2 SING N N 35 8FY C10 H3 SING N N 36 8FY C22 H4 SING N N 37 8FY C26 H5 SING N N 38 8FY C28 H6 SING N N 39 8FY C1 H7 SING N N 40 8FY C1 H8 SING N N 41 8FY C1 H9 SING N N 42 8FY N2 H10 SING N N 43 8FY N6 H11 SING N N 44 8FY C11 H12 SING N N 45 8FY C12 H13 SING N N 46 8FY C16 H14 SING N N 47 8FY N17 H15 SING N N 48 8FY C23 H16 SING N N 49 8FY C27 H17 SING N N 50 8FY C30 H18 SING N N 51 # 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 8FY SMILES ACDLabs 12.01 "c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5" 8FY InChI InChI 1.03 "InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29)" 8FY InChIKey InChI 1.03 PMWVYONICYRLNY-UHFFFAOYSA-N 8FY SMILES_CANONICAL CACTVS 3.385 "CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1" 8FY SMILES CACTVS 3.385 "CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1" 8FY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5" 8FY SMILES "OpenEye OEToolkits" 2.0.6 "CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5" # 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 8FY "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine" 8FY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-methyl-~{N}4-(pyrimidin-2-ylmethyl)-5-quinolin-6-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8FY "Create component" 2017-02-03 RCSB 8FY "Initial release" 2018-05-09 RCSB #