data_7FT # _chem_comp.id 7FT _chem_comp.name "4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 Cl N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2017-10-06 _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 407.896 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FT _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 5H22 _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 7FT C13 C1 C 0 1 Y N N -29.362 -12.350 -23.484 -2.359 0.242 1.179 C13 7FT 1 7FT C15 C2 C 0 1 Y N N -27.118 -12.960 -23.540 -4.115 1.350 0.174 C15 7FT 2 7FT C17 C3 C 0 1 Y N N -28.736 -14.548 -24.294 -3.836 -0.987 -0.242 C17 7FT 3 7FT C20 C4 C 0 1 Y N N -29.452 -8.149 -27.570 2.898 -2.247 -0.154 C20 7FT 4 7FT C21 C5 C 0 1 Y N N -28.806 -7.389 -26.603 2.301 -3.050 -1.107 C21 7FT 5 7FT C22 C6 C 0 1 Y N N -27.478 -7.005 -26.804 2.134 -4.401 -0.866 C22 7FT 6 7FT C24 C7 C 0 1 Y N N -27.460 -8.137 -28.917 3.160 -4.146 1.281 C24 7FT 7 7FT C26 C8 C 0 1 N N N -31.193 -13.960 -24.225 -1.926 -2.205 0.855 C26 7FT 8 7FT C28 C9 C 0 1 N N N -28.901 -15.987 -26.177 -3.687 -2.431 -2.123 C28 7FT 9 7FT CL CL1 CL 0 0 N N N -34.190 -9.111 -27.798 3.786 2.236 -1.467 CL 7FT 10 7FT N01 N1 N 0 1 Y N N -34.765 -10.551 -25.663 1.787 3.699 -0.480 N01 7FT 11 7FT C02 C10 C 0 1 Y N N -34.528 -11.213 -24.544 0.664 3.901 0.199 C02 7FT 12 7FT N03 N2 N 0 1 Y N N -33.312 -11.297 -24.012 0.016 2.922 0.808 N03 7FT 13 7FT C04 C11 C 0 1 Y N N -32.272 -10.682 -24.624 0.479 1.676 0.761 C04 7FT 14 7FT C05 C12 C 0 1 Y N N -32.465 -9.983 -25.783 1.670 1.424 0.049 C05 7FT 15 7FT C06 C13 C 0 1 Y N N -33.781 -9.940 -26.295 2.317 2.490 -0.578 C06 7FT 16 7FT N07 N3 N 0 1 Y N N -30.953 -10.634 -24.309 0.054 0.480 1.271 N07 7FT 17 7FT C08 C14 C 0 1 Y N N -30.291 -9.894 -25.199 0.924 -0.519 0.913 C08 7FT 18 7FT C09 C15 C 0 1 Y N N -31.185 -9.463 -26.178 1.923 -0.012 0.173 C09 7FT 19 7FT N11 N4 N 0 1 N N N -35.638 -11.843 -23.890 0.150 5.186 0.271 N11 7FT 20 7FT C12 C16 C 0 1 N N N -30.396 -11.270 -23.119 -1.152 0.293 2.080 C12 7FT 21 7FT N14 N5 N 0 1 Y N N -28.078 -12.086 -23.269 -3.052 1.343 0.955 N14 7FT 22 7FT C16 C17 C 0 1 Y N N -27.410 -14.214 -24.055 -4.547 0.194 -0.443 C16 7FT 23 7FT C18 C18 C 0 1 Y N N -29.724 -13.604 -23.984 -2.723 -0.953 0.594 C18 7FT 24 7FT C19 C19 C 0 1 N N N -30.912 -8.595 -27.419 3.081 -0.774 -0.416 C19 7FT 25 7FT C23 C20 C 0 1 Y N N -26.808 -7.381 -27.955 2.563 -4.949 0.328 C23 7FT 26 7FT C25 C21 C 0 1 Y N N -28.782 -8.511 -28.720 3.323 -2.794 1.043 C25 7FT 27 7FT O27 O1 O 0 1 N N N -29.086 -15.806 -24.794 -4.229 -2.144 -0.832 O27 7FT 28 7FT C29 C22 C 0 1 N N N -26.275 -15.204 -24.336 -5.760 0.213 -1.337 C29 7FT 29 7FT H1 H1 H 0 1 N N N -26.089 -12.690 -23.356 -4.655 2.272 0.017 H1 7FT 30 7FT H2 H2 H 0 1 N N N -29.326 -7.097 -25.703 1.966 -2.622 -2.040 H2 7FT 31 7FT H3 H3 H 0 1 N N N -26.972 -6.412 -26.057 1.667 -5.028 -1.611 H3 7FT 32 7FT H4 H4 H 0 1 N N N -26.941 -8.434 -29.816 3.492 -4.573 2.216 H4 7FT 33 7FT H5 H5 H 0 1 N N N -31.613 -14.420 -23.318 -1.075 -2.242 0.175 H5 7FT 34 7FT H6 H6 H 0 1 N N N -31.757 -13.047 -24.467 -1.568 -2.200 1.885 H6 7FT 35 7FT H7 H7 H 0 1 N N N -31.266 -14.669 -25.063 -2.558 -3.078 0.695 H7 7FT 36 7FT H8 H8 H 0 1 N N N -29.207 -17.006 -26.458 -4.082 -3.383 -2.479 H8 7FT 37 7FT H9 H9 H 0 1 N N N -29.512 -15.256 -26.727 -3.966 -1.639 -2.818 H9 7FT 38 7FT H10 H10 H 0 1 N N N -27.840 -15.841 -26.427 -2.601 -2.490 -2.056 H10 7FT 39 7FT H11 H11 H 0 1 N N N -29.236 -9.666 -25.167 0.822 -1.559 1.187 H11 7FT 40 7FT H12 H12 H 0 1 N N N -36.473 -11.674 -24.413 0.610 5.917 -0.170 H12 7FT 41 7FT H13 H13 H 0 1 N N N -35.475 -12.828 -23.831 -0.669 5.354 0.761 H13 7FT 42 7FT H14 H14 H 0 1 N N N -29.907 -10.503 -22.500 -1.254 1.124 2.778 H14 7FT 43 7FT H15 H15 H 0 1 N N N -31.213 -11.736 -22.548 -1.075 -0.641 2.637 H15 7FT 44 7FT H16 H16 H 0 1 N N N -31.542 -7.695 -27.355 4.010 -0.436 0.043 H16 7FT 45 7FT H17 H17 H 0 1 N N N -31.189 -9.174 -28.312 3.122 -0.599 -1.491 H17 7FT 46 7FT H18 H18 H 0 1 N N N -25.780 -7.086 -28.104 2.436 -6.005 0.514 H18 7FT 47 7FT H19 H19 H 0 1 N N N -29.291 -9.091 -29.475 3.790 -2.166 1.788 H19 7FT 48 7FT H20 H20 H 0 1 N N N -25.918 -15.070 -25.368 -6.650 -0.005 -0.747 H20 7FT 49 7FT H21 H21 H 0 1 N N N -25.447 -15.021 -23.635 -5.859 1.197 -1.795 H21 7FT 50 7FT H22 H22 H 0 1 N N N -26.645 -16.232 -24.207 -5.648 -0.541 -2.117 H22 7FT 51 # 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 7FT C24 C25 DOUB Y N 1 7FT C24 C23 SING Y N 2 7FT C25 C20 SING Y N 3 7FT C23 C22 DOUB Y N 4 7FT CL C06 SING N N 5 7FT C20 C19 SING N N 6 7FT C20 C21 DOUB Y N 7 7FT C19 C09 SING N N 8 7FT C22 C21 SING Y N 9 7FT C06 C05 DOUB Y N 10 7FT C06 N01 SING Y N 11 7FT C09 C05 SING Y N 12 7FT C09 C08 DOUB Y N 13 7FT C28 O27 SING N N 14 7FT C05 C04 SING Y N 15 7FT N01 C02 DOUB Y N 16 7FT C08 N07 SING Y N 17 7FT O27 C17 SING N N 18 7FT C04 N07 SING Y N 19 7FT C04 N03 DOUB Y N 20 7FT C02 N03 SING Y N 21 7FT C02 N11 SING N N 22 7FT C29 C16 SING N N 23 7FT N07 C12 SING N N 24 7FT C17 C16 DOUB Y N 25 7FT C17 C18 SING Y N 26 7FT C26 C18 SING N N 27 7FT C16 C15 SING Y N 28 7FT C18 C13 DOUB Y N 29 7FT C15 N14 DOUB Y N 30 7FT C13 N14 SING Y N 31 7FT C13 C12 SING N N 32 7FT C15 H1 SING N N 33 7FT C21 H2 SING N N 34 7FT C22 H3 SING N N 35 7FT C24 H4 SING N N 36 7FT C26 H5 SING N N 37 7FT C26 H6 SING N N 38 7FT C26 H7 SING N N 39 7FT C28 H8 SING N N 40 7FT C28 H9 SING N N 41 7FT C28 H10 SING N N 42 7FT C08 H11 SING N N 43 7FT N11 H12 SING N N 44 7FT N11 H13 SING N N 45 7FT C12 H14 SING N N 46 7FT C12 H15 SING N N 47 7FT C19 H16 SING N N 48 7FT C19 H17 SING N N 49 7FT C23 H18 SING N N 50 7FT C25 H19 SING N N 51 7FT C29 H20 SING N N 52 7FT C29 H21 SING N N 53 7FT C29 H22 SING N N 54 # 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 7FT InChI InChI 1.03 "InChI=1S/C22H22ClN5O/c1-13-10-25-17(14(2)19(13)29-3)12-28-11-16(9-15-7-5-4-6-8-15)18-20(23)26-22(24)27-21(18)28/h4-8,10-11H,9,12H2,1-3H3,(H2,24,26,27)" 7FT InChIKey InChI 1.03 CBDCNHPEKJZUHT-UHFFFAOYSA-N 7FT SMILES_CANONICAL CACTVS 3.385 "COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C" 7FT SMILES CACTVS 3.385 "COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C" 7FT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4" 7FT SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4" # 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 7FT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-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 7FT "Create component" 2016-10-19 RCSB 7FT "Initial release" 2017-10-11 RCSB #