data_CKO # _chem_comp.id CKO _chem_comp.name "E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H31 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-08 _chem_comp.pdbx_modified_date 2019-11-29 _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 533.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CKO _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 6JZ0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CKO C5 C1 C 0 1 Y N N -21.805 -52.378 0.415 1.977 -1.756 1.119 C5 CKO 1 CKO C6 C2 C 0 1 Y N N -21.135 -53.256 1.175 1.999 -2.942 1.872 C6 CKO 2 CKO N1 N1 N 0 1 Y N N -21.736 -54.299 1.760 2.858 -3.033 2.884 N1 CKO 3 CKO C2 C3 C 0 1 Y N N -23.099 -54.509 1.588 3.666 -2.035 3.174 C2 CKO 4 CKO N3 N2 N 0 1 Y N N -23.783 -53.597 0.796 3.678 -0.905 2.493 N3 CKO 5 CKO C4 C4 C 0 1 Y N N -23.129 -52.569 0.234 2.856 -0.720 1.463 C4 CKO 6 CKO CAG C5 C 0 1 Y N N -20.884 -51.481 -0.009 0.944 -1.950 0.095 CAG CKO 7 CKO CAH C6 C 0 1 Y N N -19.697 -51.833 0.521 0.441 -3.205 0.309 CAH CKO 8 CKO CAJ C7 C 0 1 Y N N -18.472 -51.289 0.433 -0.628 -3.841 -0.483 CAJ CKO 9 CKO CAK C8 C 0 1 Y N N -21.116 -50.410 -0.790 0.530 -0.989 -0.952 CAK CKO 10 CKO CAM C9 C 0 1 N N S -25.210 -51.833 -0.945 3.794 1.537 1.125 CAM CKO 11 CKO CAN C10 C 0 1 Y N N -26.166 -51.974 0.087 4.069 2.406 -0.075 CAN CKO 12 CKO CAO C11 C 0 1 N N N -25.571 -50.579 -1.745 3.171 2.383 2.236 CAO CKO 13 CKO CAQ C12 C 0 1 Y N N -18.096 -50.293 -0.466 -0.577 -3.815 -1.879 CAQ CKO 14 CKO CAR C13 C 0 1 Y N N -16.790 -49.808 -0.468 -1.580 -4.411 -2.614 CAR CKO 15 CKO CAS C14 C 0 1 Y N N -15.843 -50.305 0.421 -2.636 -5.034 -1.972 CAS CKO 16 CKO CAT C15 C 0 1 Y N N -16.206 -51.298 1.319 -2.694 -5.063 -0.589 CAT CKO 17 CKO CAU C16 C 0 1 Y N N -17.511 -51.780 1.317 -1.694 -4.476 0.159 CAU CKO 18 CKO CAV C17 C 0 1 Y N N -21.618 -49.268 -0.181 1.414 -0.646 -1.977 CAV CKO 19 CKO CAW C18 C 0 1 Y N N -21.868 -48.126 -0.926 1.026 0.250 -2.951 CAW CKO 20 CKO CAX C19 C 0 1 Y N N -21.613 -48.125 -2.289 -0.236 0.812 -2.918 CAX CKO 21 CKO CAY C20 C 0 1 Y N N -21.114 -49.255 -2.926 -1.123 0.478 -1.901 CAY CKO 22 CKO CAZ C21 C 0 1 Y N N -20.852 -50.405 -2.171 -0.745 -0.427 -0.921 CAZ CKO 23 CKO CBB C22 C 0 1 N N N -19.983 -49.817 -4.929 -2.976 1.348 -0.690 CBB CKO 24 CKO CBC C23 C 0 1 N N N -19.876 -49.368 -6.391 -4.272 2.043 -0.659 CBC CKO 25 CKO CBE C24 C 0 1 N N N -18.922 -50.091 -7.364 -4.841 2.338 0.506 CBE CKO 26 CKO CBF C25 C 0 1 N N N -18.855 -49.536 -8.810 -6.169 3.050 0.538 CBF CKO 27 CKO CBH C26 C 0 1 N N N -17.662 -47.581 -7.863 -6.720 2.221 2.744 CBH CKO 28 CKO CBI C27 C 0 1 N N N -19.863 -47.254 -8.779 -8.486 2.802 1.193 CBI CKO 29 CKO CBJ C28 C 0 1 Y N N -27.434 -52.442 -0.248 3.042 2.735 -0.940 CBJ CKO 30 CKO CBK C29 C 0 1 Y N N -28.426 -52.595 0.715 3.294 3.532 -2.041 CBK CKO 31 CKO CBL C30 C 0 1 Y N N -28.161 -52.272 2.039 4.573 4.002 -2.276 CBL CKO 32 CKO CBM C31 C 0 1 Y N N -26.901 -51.799 2.387 5.599 3.675 -1.410 CBM CKO 33 CKO CBN C32 C 0 1 Y N N -25.911 -51.644 1.418 5.346 2.881 -0.307 CBN CKO 34 CKO NAL N3 N 0 1 N N N -23.797 -51.688 -0.513 2.868 0.465 0.749 NAL CKO 35 CKO NBA N4 N 0 1 N N N -20.895 -49.105 -4.240 -2.400 1.049 -1.871 NBA CKO 36 CKO NBG N5 N 0 1 N N N -18.631 -48.061 -8.859 -7.125 2.268 1.333 NBG CKO 37 CKO OAI O1 O 0 1 Y N N -19.871 -52.902 1.222 1.077 -3.772 1.354 OAI CKO 38 CKO OAP O2 O 0 1 N N N -26.228 -50.942 -2.960 2.009 3.046 1.735 OAP CKO 39 CKO OBD O3 O 0 1 N N N -19.308 -50.742 -4.484 -2.425 1.043 0.350 OBD CKO 40 CKO H1 H1 H 0 1 N N N -23.604 -55.345 2.050 4.349 -2.147 4.003 H1 CKO 41 CKO H2 H2 H 0 1 N N N -25.278 -52.696 -1.624 4.728 1.102 1.480 H2 CKO 42 CKO H3 H3 H 0 1 N N N -24.653 -50.021 -1.981 2.891 1.739 3.070 H3 CKO 43 CKO H4 H4 H 0 1 N N N -26.241 -49.945 -1.145 3.894 3.124 2.577 H4 CKO 44 CKO H5 H5 H 0 1 N N N -18.819 -49.896 -1.163 0.246 -3.329 -2.382 H5 CKO 45 CKO H6 H6 H 0 1 N N N -16.509 -49.036 -1.169 -1.542 -4.392 -3.693 H6 CKO 46 CKO H7 H7 H 0 1 N N N -14.834 -49.921 0.412 -3.419 -5.500 -2.552 H7 CKO 47 CKO H8 H8 H 0 1 N N N -15.481 -51.694 2.015 -3.521 -5.551 -0.095 H8 CKO 48 CKO H9 H9 H 0 1 N N N -17.787 -52.554 2.018 -1.738 -4.504 1.237 H9 CKO 49 CKO H10 H10 H 0 1 N N N -21.815 -49.269 0.881 2.401 -1.083 -2.006 H10 CKO 50 CKO H11 H11 H 0 1 N N N -22.260 -47.241 -0.447 1.712 0.514 -3.743 H11 CKO 51 CKO H12 H12 H 0 1 N N N -21.805 -47.232 -2.865 -0.534 1.514 -3.683 H12 CKO 52 CKO H13 H13 H 0 1 N N N -20.448 -51.286 -2.648 -1.433 -0.688 -0.130 H13 CKO 53 CKO H14 H14 H 0 1 N N N -20.473 -48.539 -6.742 -4.761 2.314 -1.583 H14 CKO 54 CKO H15 H15 H 0 1 N N N -18.331 -50.940 -7.054 -4.352 2.067 1.430 H15 CKO 55 CKO H16 H16 H 0 1 N N N -19.804 -49.763 -9.317 -6.042 4.035 0.987 H16 CKO 56 CKO H17 H17 H 0 1 N N N -18.029 -50.034 -9.339 -6.546 3.160 -0.479 H17 CKO 57 CKO H18 H18 H 0 1 N N N -17.548 -46.491 -7.957 -6.678 3.234 3.145 H18 CKO 58 CKO H19 H19 H 0 1 N N N -18.023 -47.826 -6.853 -7.445 1.636 3.311 H19 CKO 59 CKO H20 H20 H 0 1 N N N -16.690 -48.067 -8.033 -5.737 1.757 2.825 H20 CKO 60 CKO H21 H21 H 0 1 N N N -19.605 -46.185 -8.822 -8.787 2.762 0.146 H21 CKO 61 CKO H22 H22 H 0 1 N N N -20.522 -47.506 -9.623 -9.174 2.205 1.792 H22 CKO 62 CKO H23 H23 H 0 1 N N N -20.381 -47.468 -7.832 -8.508 3.836 1.538 H23 CKO 63 CKO H24 H24 H 0 1 N N N -27.652 -52.691 -1.276 2.043 2.367 -0.757 H24 CKO 64 CKO H25 H25 H 0 1 N N N -29.401 -52.965 0.433 2.492 3.788 -2.717 H25 CKO 65 CKO H26 H26 H 0 1 N N N -28.927 -52.387 2.792 4.770 4.625 -3.136 H26 CKO 66 CKO H27 H27 H 0 1 N N N -26.688 -51.550 3.416 6.598 4.042 -1.593 H27 CKO 67 CKO H28 H28 H 0 1 N N N -24.940 -51.266 1.700 6.148 2.628 0.372 H28 CKO 68 CKO H29 H29 H 0 1 N N N -23.268 -51.600 -1.357 2.264 0.587 0.000 H29 CKO 69 CKO H30 H30 H 0 1 N N N -21.438 -48.427 -4.736 -2.870 1.230 -2.700 H30 CKO 70 CKO H32 H32 H 0 1 N N N -26.448 -50.157 -3.448 1.561 3.602 2.388 H32 CKO 71 # # 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 CKO NBG CBF SING N N 1 CKO NBG CBI SING N N 2 CKO NBG CBH SING N N 3 CKO CBF CBE SING N N 4 CKO CBE CBC DOUB N E 5 CKO CBC CBB SING N N 6 CKO CBB OBD DOUB N N 7 CKO CBB NBA SING N N 8 CKO NBA CAY SING N N 9 CKO OAP CAO SING N N 10 CKO CAY CAX DOUB Y N 11 CKO CAY CAZ SING Y N 12 CKO CAX CAW SING Y N 13 CKO CAZ CAK DOUB Y N 14 CKO CAO CAM SING N N 15 CKO CAM NAL SING N N 16 CKO CAM CAN SING N N 17 CKO CAW CAV DOUB Y N 18 CKO CAK CAV SING Y N 19 CKO CAK CAG SING N N 20 CKO NAL C4 SING N N 21 CKO CAR CAQ DOUB Y N 22 CKO CAR CAS SING Y N 23 CKO CAQ CAJ SING Y N 24 CKO CBJ CAN DOUB Y N 25 CKO CBJ CBK SING Y N 26 CKO CAG C5 SING Y N 27 CKO CAG CAH DOUB Y N 28 CKO CAN CBN SING Y N 29 CKO C4 C5 DOUB Y N 30 CKO C4 N3 SING Y N 31 CKO C5 C6 SING Y N 32 CKO CAS CAT DOUB Y N 33 CKO CAJ CAH SING N N 34 CKO CAJ CAU DOUB Y N 35 CKO CAH OAI SING Y N 36 CKO CBK CBL DOUB Y N 37 CKO N3 C2 DOUB Y N 38 CKO C6 OAI SING Y N 39 CKO C6 N1 DOUB Y N 40 CKO CAU CAT SING Y N 41 CKO CBN CBM DOUB Y N 42 CKO C2 N1 SING Y N 43 CKO CBL CBM SING Y N 44 CKO C2 H1 SING N N 45 CKO CAM H2 SING N N 46 CKO CAO H3 SING N N 47 CKO CAO H4 SING N N 48 CKO CAQ H5 SING N N 49 CKO CAR H6 SING N N 50 CKO CAS H7 SING N N 51 CKO CAT H8 SING N N 52 CKO CAU H9 SING N N 53 CKO CAV H10 SING N N 54 CKO CAW H11 SING N N 55 CKO CAX H12 SING N N 56 CKO CAZ H13 SING N N 57 CKO CBC H14 SING N N 58 CKO CBE H15 SING N N 59 CKO CBF H16 SING N N 60 CKO CBF H17 SING N N 61 CKO CBH H18 SING N N 62 CKO CBH H19 SING N N 63 CKO CBH H20 SING N N 64 CKO CBI H21 SING N N 65 CKO CBI H22 SING N N 66 CKO CBI H23 SING N N 67 CKO CBJ H24 SING N N 68 CKO CBK H25 SING N N 69 CKO CBL H26 SING N N 70 CKO CBM H27 SING N N 71 CKO CBN H28 SING N N 72 CKO NAL H29 SING N N 73 CKO NBA H30 SING N N 74 CKO OAP H32 SING N N 75 # # 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 CKO InChI InChI 1.03 "InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1" CKO InChIKey InChI 1.03 NQAMTZUVRFRJCZ-VMMYIZNOSA-N CKO SMILES_CANONICAL CACTVS 3.385 "CN(C)C\C=C\C(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5" CKO SMILES CACTVS 3.385 "CN(C)CC=CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5" CKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C/C=C/C(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5" CKO SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)CC=CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5" # _pdbx_chem_comp_identifier.comp_id CKO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-4-(dimethylamino)-~{N}-[3-[4-[[(1~{S})-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CKO "Create component" 2019-05-08 PDBJ CKO "Initial release" 2019-12-04 RCSB ##