data_KJV # _chem_comp.id KJV _chem_comp.name "4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H33 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-25 _chem_comp.pdbx_modified_date 2013-06-14 _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 535.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJV _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 4JRV _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 KJV C35 C35 C 0 1 N N N -26.736 -48.011 -7.921 9.724 -1.788 -0.893 C35 KJV 1 KJV N34 N34 N 0 1 N N N -26.466 -49.455 -8.007 8.580 -1.268 -0.132 N34 KJV 2 KJV C36 C36 C 0 1 N N N -27.227 -50.013 -9.136 8.908 0.018 0.497 C36 KJV 3 KJV C33 C33 C 0 1 N N N -25.012 -49.680 -8.188 7.390 -1.148 -0.986 C33 KJV 4 KJV C32 C32 C 0 1 N N N -24.363 -50.171 -6.889 6.168 -0.846 -0.117 C32 KJV 5 KJV C31 C31 C 0 1 N N N -22.843 -50.014 -6.933 4.929 -0.722 -1.006 C31 KJV 6 KJV C29 C29 C 0 1 N N N -22.371 -49.579 -5.537 3.724 -0.425 -0.151 C29 KJV 7 KJV O30 O30 O 0 1 N N N -21.928 -48.444 -5.358 3.845 -0.323 1.052 O30 KJV 8 KJV N28 N28 N 0 1 N N N -22.502 -50.528 -4.580 2.513 -0.272 -0.722 N28 KJV 9 KJV C21 C21 C 0 1 Y N N -22.170 -50.289 -3.295 1.379 -0.097 0.079 C21 KJV 10 KJV C22 C22 C 0 1 Y N N -21.965 -51.377 -2.450 0.332 0.696 -0.365 C22 KJV 11 KJV C20 C20 C 0 1 Y N N -22.072 -48.995 -2.765 1.299 -0.722 1.318 C20 KJV 12 KJV C19 C19 C 0 1 Y N N -21.752 -48.816 -1.423 0.181 -0.551 2.113 C19 KJV 13 KJV C18 C18 C 0 1 Y N N -21.545 -49.912 -0.588 -0.863 0.241 1.681 C18 KJV 14 KJV C10 C10 C 0 1 Y N N -21.649 -51.207 -1.097 -0.795 0.868 0.436 C10 KJV 15 KJV C7 C7 C 0 1 Y N N -21.459 -52.277 -0.302 -1.917 1.714 -0.032 C7 KJV 16 KJV C1 C1 C 0 1 Y N N -22.430 -53.151 0.077 -3.271 1.273 -0.387 C1 KJV 17 KJV C8 C8 C 0 1 Y N N -20.298 -52.662 0.263 -1.908 3.069 -0.217 C8 KJV 18 KJV C11 C11 C 0 1 Y N N -19.050 -52.160 0.201 -0.752 3.954 0.021 C11 KJV 19 KJV C23 C23 C 0 1 Y N N -18.611 -51.279 -0.799 -0.391 4.910 -0.932 C23 KJV 20 KJV C24 C24 C 0 1 Y N N -17.292 -50.819 -0.813 0.691 5.734 -0.703 C24 KJV 21 KJV C25 C25 C 0 1 Y N N -16.388 -51.248 0.155 1.419 5.615 0.468 C25 KJV 22 KJV C26 C26 C 0 1 Y N N -16.806 -52.136 1.141 1.068 4.670 1.416 C26 KJV 23 KJV C27 C27 C 0 1 Y N N -18.123 -52.591 1.158 -0.015 3.843 1.203 C27 KJV 24 KJV O9 O9 O 0 1 Y N N -20.538 -53.742 0.960 -3.119 3.472 -0.651 O9 KJV 25 KJV C2 C2 C 0 1 Y N N -21.810 -54.055 0.865 -3.965 2.434 -0.768 C2 KJV 26 KJV N3 N3 N 0 1 Y N N -22.459 -55.091 1.426 -5.236 2.316 -1.144 N3 KJV 27 KJV C4 C4 C 0 1 Y N N -23.819 -55.258 1.208 -5.829 1.141 -1.158 C4 KJV 28 KJV N5 N5 N 0 1 Y N N -24.456 -54.331 0.399 -5.214 0.027 -0.808 N5 KJV 29 KJV C6 C6 C 0 1 Y N N -23.766 -53.312 -0.153 -3.941 0.043 -0.418 C6 KJV 30 KJV N N N 0 1 N N N -24.451 -52.430 -0.908 -3.297 -1.125 -0.052 N KJV 31 KJV CA CA C 0 1 N N S -25.879 -52.643 -1.273 -4.016 -2.401 -0.092 CA KJV 32 KJV C C C 0 1 N N N -26.368 -51.535 -2.185 -4.790 -2.592 1.214 C KJV 33 KJV O O O 0 1 N N N -25.367 -51.459 -3.206 -3.869 -2.710 2.300 O KJV 34 KJV C12 C12 C 0 1 Y N N -26.736 -52.693 -0.148 -3.030 -3.528 -0.260 C12 KJV 35 KJV C13 C13 C 0 1 Y N N -26.283 -52.499 1.164 -3.329 -4.591 -1.092 C13 KJV 36 KJV C14 C14 C 0 1 Y N N -27.171 -52.569 2.234 -2.424 -5.624 -1.247 C14 KJV 37 KJV C15 C15 C 0 1 Y N N -28.521 -52.822 2.012 -1.220 -5.596 -0.569 C15 KJV 38 KJV C16 C16 C 0 1 Y N N -28.979 -53.011 0.712 -0.920 -4.533 0.263 C16 KJV 39 KJV C17 C17 C 0 1 Y N N -28.090 -52.947 -0.360 -1.823 -3.497 0.413 C17 KJV 40 KJV H1 H1 H 0 1 N N N -26.172 -47.581 -7.080 10.591 -1.866 -0.238 H1 KJV 41 KJV H2 H2 H 0 1 N N N -26.426 -47.524 -8.857 9.479 -2.773 -1.291 H2 KJV 42 KJV H3 H3 H 0 1 N N N -27.812 -47.848 -7.762 9.951 -1.110 -1.717 H3 KJV 43 KJV H5 H5 H 0 1 N N N -28.301 -49.834 -8.979 9.173 0.743 -0.273 H5 KJV 44 KJV H6 H6 H 0 1 N N N -26.907 -49.527 -10.070 8.043 0.381 1.054 H6 KJV 45 KJV H7 H7 H 0 1 N N N -27.042 -51.095 -9.204 9.749 -0.114 1.178 H7 KJV 46 KJV H8 H8 H 0 1 N N N -24.860 -50.435 -8.973 7.536 -0.339 -1.701 H8 KJV 47 KJV H9 H9 H 0 1 N N N -24.537 -48.735 -8.492 7.233 -2.084 -1.523 H9 KJV 48 KJV H10 H10 H 0 1 N N N -24.759 -49.585 -6.047 6.022 -1.656 0.598 H10 KJV 49 KJV H11 H11 H 0 1 N N N -24.609 -51.233 -6.745 6.325 0.089 0.419 H11 KJV 50 KJV H12 H12 H 0 1 N N N -22.376 -50.973 -7.203 5.075 0.087 -1.722 H12 KJV 51 KJV H13 H13 H 0 1 N N N -22.568 -49.250 -7.675 4.771 -1.657 -1.543 H13 KJV 52 KJV H14 H14 H 0 1 N N N -22.854 -51.429 -4.833 2.427 -0.285 -1.688 H14 KJV 53 KJV H15 H15 H 0 1 N N N -22.052 -52.377 -2.849 0.391 1.180 -1.329 H15 KJV 54 KJV H16 H16 H 0 1 N N N -22.245 -48.137 -3.398 2.114 -1.343 1.661 H16 KJV 55 KJV H17 H17 H 0 1 N N N -21.663 -47.816 -1.024 0.125 -1.039 3.074 H17 KJV 56 KJV H18 H18 H 0 1 N N N -21.304 -49.759 0.454 -1.735 0.371 2.305 H18 KJV 57 KJV H19 H19 H 0 1 N N N -19.299 -50.953 -1.565 -0.959 5.003 -1.847 H19 KJV 58 KJV H20 H20 H 0 1 N N N -16.972 -50.127 -1.578 0.970 6.473 -1.439 H20 KJV 59 KJV H21 H21 H 0 1 N N N -15.368 -50.893 0.141 2.265 6.262 0.642 H21 KJV 60 KJV H22 H22 H 0 1 N N N -16.109 -52.473 1.894 1.641 4.583 2.328 H22 KJV 61 KJV H23 H23 H 0 1 N N N -18.434 -53.288 1.922 -0.290 3.109 1.946 H23 KJV 62 KJV H24 H24 H 0 1 N N N -24.361 -56.080 1.652 -6.861 1.087 -1.469 H24 KJV 63 KJV H25 H25 H 0 1 N N N -23.951 -52.352 -1.770 -2.370 -1.100 0.231 H25 KJV 64 KJV H26 H26 H 0 1 N N N -25.954 -53.591 -1.826 -4.713 -2.400 -0.930 H26 KJV 65 KJV H27 H27 H 0 1 N N N -26.442 -50.583 -1.639 -5.439 -1.732 1.380 H27 KJV 66 KJV H28 H28 H 0 1 N N N -27.348 -51.788 -2.616 -5.394 -3.497 1.150 H28 KJV 67 KJV H29 H29 H 0 1 N N N -25.599 -50.779 -3.828 -4.291 -2.833 3.162 H29 KJV 68 KJV H30 H30 H 0 1 N N N -25.238 -52.294 1.346 -4.271 -4.613 -1.621 H30 KJV 69 KJV H31 H31 H 0 1 N N N -26.810 -52.426 3.242 -2.659 -6.455 -1.896 H31 KJV 70 KJV H32 H32 H 0 1 N N N -29.209 -52.871 2.843 -0.513 -6.403 -0.689 H32 KJV 71 KJV H33 H33 H 0 1 N N N -30.026 -53.208 0.533 0.021 -4.511 0.793 H33 KJV 72 KJV H34 H34 H 0 1 N N N -28.454 -53.096 -1.366 -1.587 -2.664 1.060 H34 KJV 73 # 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 KJV C36 N34 SING N N 1 KJV C33 N34 SING N N 2 KJV C33 C32 SING N N 3 KJV N34 C35 SING N N 4 KJV C31 C32 SING N N 5 KJV C31 C29 SING N N 6 KJV C29 O30 DOUB N N 7 KJV C29 N28 SING N N 8 KJV N28 C21 SING N N 9 KJV C21 C20 DOUB Y N 10 KJV C21 C22 SING Y N 11 KJV O C SING N N 12 KJV C20 C19 SING Y N 13 KJV C22 C10 DOUB Y N 14 KJV C CA SING N N 15 KJV C19 C18 DOUB Y N 16 KJV CA N SING N N 17 KJV CA C12 SING N N 18 KJV C10 C18 SING Y N 19 KJV C10 C7 SING N N 20 KJV N C6 SING N N 21 KJV C24 C23 DOUB Y N 22 KJV C24 C25 SING Y N 23 KJV C23 C11 SING Y N 24 KJV C17 C12 DOUB Y N 25 KJV C17 C16 SING Y N 26 KJV C7 C1 SING Y N 27 KJV C7 C8 DOUB Y N 28 KJV C6 C1 DOUB Y N 29 KJV C6 N5 SING Y N 30 KJV C12 C13 SING Y N 31 KJV C1 C2 SING Y N 32 KJV C25 C26 DOUB Y N 33 KJV C11 C8 SING N N 34 KJV C11 C27 DOUB Y N 35 KJV C8 O9 SING Y N 36 KJV N5 C4 DOUB Y N 37 KJV C16 C15 DOUB Y N 38 KJV C2 O9 SING Y N 39 KJV C2 N3 DOUB Y N 40 KJV C26 C27 SING Y N 41 KJV C13 C14 DOUB Y N 42 KJV C4 N3 SING Y N 43 KJV C15 C14 SING Y N 44 KJV C35 H1 SING N N 45 KJV C35 H2 SING N N 46 KJV C35 H3 SING N N 47 KJV C36 H5 SING N N 48 KJV C36 H6 SING N N 49 KJV C36 H7 SING N N 50 KJV C33 H8 SING N N 51 KJV C33 H9 SING N N 52 KJV C32 H10 SING N N 53 KJV C32 H11 SING N N 54 KJV C31 H12 SING N N 55 KJV C31 H13 SING N N 56 KJV N28 H14 SING N N 57 KJV C22 H15 SING N N 58 KJV C20 H16 SING N N 59 KJV C19 H17 SING N N 60 KJV C18 H18 SING N N 61 KJV C23 H19 SING N N 62 KJV C24 H20 SING N N 63 KJV C25 H21 SING N N 64 KJV C26 H22 SING N N 65 KJV C27 H23 SING N N 66 KJV C4 H24 SING N N 67 KJV N H25 SING N N 68 KJV CA H26 SING N N 69 KJV C H27 SING N N 70 KJV C H28 SING N N 71 KJV O H29 SING N N 72 KJV C13 H30 SING N N 73 KJV C14 H31 SING N N 74 KJV C15 H32 SING N N 75 KJV C16 H33 SING N N 76 KJV C17 H34 SING N N 77 # 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 KJV SMILES ACDLabs 12.01 "O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCCN(C)C" KJV InChI InChI 1.03 "InChI=1S/C32H33N5O3/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/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t26-/m1/s1" KJV InChIKey InChI 1.03 KPTUKIAZZFDEOC-AREMUKBSSA-N KJV SMILES_CANONICAL CACTVS 3.370 "CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5" KJV SMILES CACTVS 3.370 "CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5" KJV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5" KJV SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5" # 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 KJV "SYSTEMATIC NAME" ACDLabs 12.01 "4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide" KJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJV "Create component" 2013-03-25 PDBJ KJV "Initial release" 2013-06-19 RCSB #