data_CKE # _chem_comp.id CKE _chem_comp.name "1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 418.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CKE _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 2R6N _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 CKE C11 C11 C 0 1 Y N N 33.909 6.145 4.344 -1.405 -0.700 1.642 C11 CKE 1 CKE C12 C12 C 0 1 N N N 32.967 5.260 3.547 -0.242 -0.217 2.469 C12 CKE 2 CKE C13 C13 C 0 1 Y N N 31.530 5.763 3.680 1.029 -0.338 1.668 C13 CKE 3 CKE C14 C14 C 0 1 Y N N 30.908 6.513 2.631 1.768 -1.505 1.719 C14 CKE 4 CKE C15 C15 C 0 1 Y N N 29.567 6.987 2.773 2.933 -1.619 0.986 C15 CKE 5 CKE C16 C16 C 0 1 Y N N 28.788 6.729 3.974 3.362 -0.559 0.197 C16 CKE 6 CKE C20 C20 C 0 1 N N N 26.437 6.462 4.932 5.678 -1.006 0.321 C20 CKE 7 CKE C21 C21 C 0 1 N N N 25.760 5.274 4.201 6.931 -1.197 -0.538 C21 CKE 8 CKE C24 C24 C 0 1 N N N 26.780 7.560 2.765 4.803 0.560 -1.304 C24 CKE 9 CKE C27 C27 C 0 1 N N N 34.110 9.559 2.696 -1.872 1.934 -0.687 C27 CKE 10 CKE C30 C30 C 0 1 N N N 35.044 9.791 0.338 -3.021 4.120 -0.303 C30 CKE 11 CKE C31 C31 C 0 1 N N N 24.470 4.580 2.263 7.515 1.149 -0.395 C31 CKE 12 CKE N01 N01 N 0 1 Y N N 36.660 8.415 7.238 -4.785 -2.617 -0.668 N01 CKE 13 CKE C02 C02 C 0 1 Y N N 35.906 7.249 7.147 -3.798 -2.983 0.135 C02 CKE 14 CKE C03 C03 C 0 1 Y N N 35.201 6.970 6.005 -2.952 -1.997 0.639 C03 CKE 15 CKE C04 C04 C 0 1 Y N N 35.268 7.849 4.992 -3.183 -0.653 0.273 C04 CKE 16 CKE N05 N05 N 0 1 Y N N 35.993 8.995 5.040 -4.199 -0.383 -0.539 N05 CKE 17 CKE C06 C06 C 0 1 Y N N 36.681 9.272 6.167 -4.970 -1.349 -0.989 C06 CKE 18 CKE C07 C07 C 0 1 Y N N 34.344 5.855 5.646 -1.794 -1.981 1.532 C07 CKE 19 CKE N08 N08 N 0 1 Y N N 34.481 7.371 3.932 -2.227 0.103 0.895 N08 CKE 20 CKE N10 N10 N 0 1 N N N 38.118 10.805 7.300 -5.648 -1.037 -3.301 N10 CKE 21 CKE C17 C17 C 0 1 Y N N 29.438 5.972 5.016 2.616 0.612 0.148 C17 CKE 22 CKE C18 C18 C 0 1 Y N N 30.777 5.502 4.870 1.449 0.717 0.879 C18 CKE 23 CKE N19 N19 N 0 1 N N N 27.405 7.239 4.102 4.540 -0.671 -0.546 N19 CKE 24 CKE N22 N22 N 0 1 N N N 25.103 5.729 2.948 7.194 0.034 -1.296 N22 CKE 25 CKE C23 C23 C 0 1 N N N 26.115 6.352 2.060 6.056 0.369 -2.163 C23 CKE 26 CKE C25 C25 C 0 1 N N N 34.262 8.006 2.606 -2.100 1.558 0.779 C25 CKE 27 CKE C26 C26 C 0 1 N N N 35.437 7.638 1.655 -3.382 2.223 1.283 C26 CKE 28 CKE C28 C28 C 0 1 N N N 35.245 8.262 0.250 -3.249 3.743 1.162 C28 CKE 29 CKE C29 C29 C 0 1 N N N 33.880 10.149 1.287 -1.739 3.454 -0.808 C29 CKE 30 CKE C09 C09 C 0 1 N N N 37.458 10.512 6.239 -6.111 -0.996 -1.908 C09 CKE 31 CKE H121 1H12 H 0 0 N N N 33.027 4.230 3.929 -0.400 0.826 2.744 H121 CKE 32 CKE H122 2H12 H 0 0 N N N 33.260 5.287 2.487 -0.161 -0.823 3.372 H122 CKE 33 CKE H14 H14 H 0 1 N N N 31.457 6.722 1.725 1.435 -2.329 2.333 H14 CKE 34 CKE H15 H15 H 0 1 N N N 29.121 7.551 1.968 3.510 -2.531 1.026 H15 CKE 35 CKE H201 1H20 H 0 0 N N N 26.986 6.056 5.794 5.464 -1.927 0.862 H201 CKE 36 CKE H202 2H20 H 0 0 N N N 25.632 7.159 5.208 5.845 -0.197 1.032 H202 CKE 37 CKE H211 1H21 H 0 0 N N N 25.001 4.831 4.863 7.783 -1.416 0.106 H211 CKE 38 CKE H212 2H21 H 0 0 N N N 26.530 4.532 3.946 6.775 -2.024 -1.230 H212 CKE 39 CKE H241 1H24 H 0 0 N N N 27.574 7.940 2.105 3.951 0.780 -1.947 H241 CKE 40 CKE H242 2H24 H 0 0 N N N 25.982 8.292 2.957 4.959 1.388 -0.612 H242 CKE 41 CKE H271 1H27 H 0 0 N N N 35.026 9.990 3.126 -0.959 1.460 -1.046 H271 CKE 42 CKE H272 2H27 H 0 0 N N N 33.248 9.802 3.335 -2.718 1.595 -1.285 H272 CKE 43 CKE H301 1H30 H 0 0 N N N 35.968 10.250 0.719 -3.867 3.780 -0.901 H301 CKE 44 CKE H302 2H30 H 0 0 N N N 34.804 10.169 -0.667 -2.927 5.202 -0.389 H302 CKE 45 CKE H311 1H31 H 0 0 N N N 24.313 4.826 1.202 8.403 0.901 0.188 H311 CKE 46 CKE H312 2H31 H 0 0 N N N 25.125 3.700 2.342 7.706 2.047 -0.982 H312 CKE 47 CKE H313 3H31 H 0 0 N N N 23.501 4.360 2.735 6.676 1.326 0.278 H313 CKE 48 CKE H02 H02 H 0 1 N N N 35.876 6.561 7.979 -3.652 -4.021 0.393 H02 CKE 49 CKE H07 H07 H 0 1 N N N 34.096 4.993 6.248 -1.339 -2.835 2.011 H07 CKE 50 CKE H101 1H10 H 0 0 N N N 39.090 10.881 7.078 -6.396 -0.803 -3.938 H101 CKE 51 CKE H102 2H10 H 0 0 N N N 37.791 11.676 7.666 -4.855 -0.428 -3.437 H102 CKE 52 CKE H17 H17 H 0 1 N N N 28.899 5.756 5.927 2.947 1.438 -0.465 H17 CKE 53 CKE H18 H18 H 0 1 N N N 31.231 4.939 5.672 0.867 1.626 0.838 H18 CKE 54 CKE H231 1H23 H 0 0 N N N 25.623 6.697 1.138 5.889 -0.440 -2.874 H231 CKE 55 CKE H232 2H23 H 0 0 N N N 26.888 5.607 1.821 6.269 1.291 -2.704 H232 CKE 56 CKE H25 H25 H 0 1 N N N 33.313 7.617 2.207 -1.254 1.897 1.377 H25 CKE 57 CKE H261 1H26 H 0 0 N N N 35.482 6.544 1.554 -4.227 1.883 0.685 H261 CKE 58 CKE H262 2H26 H 0 0 N N N 36.369 8.033 2.086 -3.544 1.955 2.327 H262 CKE 59 CKE H281 1H28 H 0 0 N N N 34.358 7.813 -0.220 -2.403 4.082 1.760 H281 CKE 60 CKE H282 2H28 H 0 0 N N N 36.148 8.063 -0.346 -4.162 4.217 1.522 H282 CKE 61 CKE H291 1H29 H 0 0 N N N 33.808 11.244 1.366 -0.894 3.794 -0.210 H291 CKE 62 CKE H292 2H29 H 0 0 N N N 32.951 9.726 0.877 -1.577 3.722 -1.852 H292 CKE 63 CKE H091 1H09 H 0 0 N N N 38.199 10.452 5.428 -6.922 -1.712 -1.773 H091 CKE 64 CKE H092 2H09 H 0 0 N N N 36.690 11.298 6.192 -6.470 0.006 -1.673 H092 CKE 65 # 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 CKE C28 C30 SING N N 1 CKE C28 C26 SING N N 2 CKE C30 C29 SING N N 3 CKE C29 C27 SING N N 4 CKE C26 C25 SING N N 5 CKE C23 C24 SING N N 6 CKE C23 N22 SING N N 7 CKE C31 N22 SING N N 8 CKE C25 C27 SING N N 9 CKE C25 N08 SING N N 10 CKE C14 C15 DOUB Y N 11 CKE C14 C13 SING Y N 12 CKE C24 N19 SING N N 13 CKE C15 C16 SING Y N 14 CKE N22 C21 SING N N 15 CKE C12 C13 SING N N 16 CKE C12 C11 SING N N 17 CKE C13 C18 DOUB Y N 18 CKE N08 C11 SING Y N 19 CKE N08 C04 SING Y N 20 CKE C16 N19 SING N N 21 CKE C16 C17 DOUB Y N 22 CKE N19 C20 SING N N 23 CKE C21 C20 SING N N 24 CKE C11 C07 DOUB Y N 25 CKE C18 C17 SING Y N 26 CKE C04 N05 DOUB Y N 27 CKE C04 C03 SING Y N 28 CKE N05 C06 SING Y N 29 CKE C07 C03 SING Y N 30 CKE C03 C02 DOUB Y N 31 CKE C06 C09 SING N N 32 CKE C06 N01 DOUB Y N 33 CKE C09 N10 SING N N 34 CKE C02 N01 SING Y N 35 CKE C12 H121 SING N N 36 CKE C12 H122 SING N N 37 CKE C14 H14 SING N N 38 CKE C15 H15 SING N N 39 CKE C20 H201 SING N N 40 CKE C20 H202 SING N N 41 CKE C21 H211 SING N N 42 CKE C21 H212 SING N N 43 CKE C24 H241 SING N N 44 CKE C24 H242 SING N N 45 CKE C27 H271 SING N N 46 CKE C27 H272 SING N N 47 CKE C30 H301 SING N N 48 CKE C30 H302 SING N N 49 CKE C31 H311 SING N N 50 CKE C31 H312 SING N N 51 CKE C31 H313 SING N N 52 CKE C02 H02 SING N N 53 CKE C07 H07 SING N N 54 CKE N10 H101 SING N N 55 CKE N10 H102 SING N N 56 CKE C17 H17 SING N N 57 CKE C18 H18 SING N N 58 CKE C23 H231 SING N N 59 CKE C23 H232 SING N N 60 CKE C25 H25 SING N N 61 CKE C26 H261 SING N N 62 CKE C26 H262 SING N N 63 CKE C28 H281 SING N N 64 CKE C28 H282 SING N N 65 CKE C29 H291 SING N N 66 CKE C29 H292 SING N N 67 CKE C09 H091 SING N N 68 CKE C09 H092 SING N N 69 # 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 CKE SMILES ACDLabs 10.04 "n1cc2cc(n(c2nc1CN)C3CCCCC3)Cc4ccc(cc4)N5CCN(C)CC5" CKE SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2" CKE SMILES CACTVS 3.341 "CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2" CKE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2ccc(cc2)Cc3cc4cnc(nc4n3C5CCCCC5)CN" CKE SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)c2ccc(cc2)Cc3cc4cnc(nc4n3C5CCCCC5)CN" CKE InChI InChI 1.03 "InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3" CKE InChIKey InChI 1.03 GCJSOJRPNOWSEH-UHFFFAOYSA-N # 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 CKE "SYSTEMATIC NAME" ACDLabs 10.04 "1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine" CKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[7-cyclohexyl-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CKE "Create component" 2007-10-24 RCSB CKE "Modify aromatic_flag" 2011-06-04 RCSB CKE "Modify descriptor" 2011-06-04 RCSB #