data_EEV # _chem_comp.id EEV _chem_comp.name "4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 F3 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-05 _chem_comp.pdbx_modified_date 2018-11-23 _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 597.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EEV _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 6BXY _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 EEV C4 C1 C 0 1 Y N N -11.834 -8.017 -11.739 -5.731 -1.673 -1.321 C4 EEV 1 EEV C5 C2 C 0 1 Y N N -11.436 -9.304 -11.582 -5.020 -0.678 -0.645 C5 EEV 2 EEV C6 C3 C 0 1 Y N N -12.368 -10.198 -11.111 -3.909 -0.098 -1.311 C6 EEV 3 EEV N1 N1 N 0 1 Y N N -13.600 -9.804 -10.746 -3.600 -0.520 -2.528 N1 EEV 4 EEV N3 N2 N 0 1 Y N N -13.071 -7.604 -11.357 -5.340 -2.032 -2.550 N3 EEV 5 EEV C2 C4 C 0 1 Y N N -14.011 -8.500 -10.848 -4.305 -1.465 -3.124 C2 EEV 6 EEV CAA C5 C 0 1 N N N -16.545 -17.631 -11.121 2.602 3.710 0.903 CAA EEV 7 EEV CAG C6 C 0 1 N N N -15.880 -22.323 -13.820 7.110 1.069 2.947 CAG EEV 8 EEV CAI C7 C 0 1 Y N N -13.014 -18.447 -10.344 3.803 1.644 -2.018 CAI EEV 9 EEV CAJ C8 C 0 1 Y N N -12.892 -19.665 -11.067 4.904 0.999 -1.500 CAJ EEV 10 EEV CAK C9 C 0 1 Y N N -10.144 -9.507 -11.994 -5.574 -0.410 0.669 CAK EEV 11 EEV CAL C10 C 0 1 Y N N -16.030 -20.187 -12.539 5.145 2.152 1.888 CAL EEV 12 EEV CAM C11 C 0 1 N N N -12.965 -13.721 -11.713 -1.758 2.891 -0.855 CAM EEV 13 EEV CAN C12 C 0 1 N N N -12.599 -13.258 -9.288 -0.775 0.618 -1.167 CAN EEV 14 EEV CAO C13 C 0 1 N N N -13.884 -14.945 -11.252 -0.525 3.479 -1.545 CAO EEV 15 EEV CAP C14 C 0 1 N N N -13.608 -14.354 -8.954 0.429 1.272 -1.848 CAP EEV 16 EEV CAQ C15 C 0 1 N N N -14.067 -24.699 -10.238 5.098 -3.171 -0.031 CAQ EEV 17 EEV CAR C16 C 0 1 N N N -11.656 -24.107 -11.706 7.972 -2.624 0.122 CAR EEV 18 EEV CAS C17 C 0 1 N N N -14.330 -16.534 -9.550 1.866 3.220 -1.824 CAS EEV 19 EEV CAT C18 C 0 1 N N N -8.051 -8.245 -12.873 -7.371 -1.036 2.290 CAT EEV 20 EEV CAU C19 C 0 1 N N N -13.033 -22.265 -12.773 7.335 -0.206 0.170 CAU EEV 21 EEV CBB C20 C 0 1 N N N -12.850 -25.357 -9.954 6.137 -4.255 0.048 CBB EEV 22 EEV CBC C21 C 0 1 Y N N -15.313 -18.311 -11.057 3.412 2.756 0.064 CBC EEV 23 EEV CBD C22 C 0 1 Y N N -9.519 -8.393 -12.395 -6.628 -1.139 0.984 CBD EEV 24 EEV CBE C23 C 0 1 Y N N -15.357 -21.279 -12.954 6.218 1.318 1.855 CBE EEV 25 EEV CBF C24 C 0 1 Y N N -14.234 -17.767 -10.325 3.064 2.521 -1.234 CBF EEV 26 EEV CBH C25 C 0 1 Y N N -15.164 -19.457 -11.771 4.531 2.116 0.612 CBH EEV 27 EEV CBK C26 C 0 1 Y N N -13.963 -20.123 -11.778 5.283 1.226 -0.180 CBK EEV 28 EEV CBL C27 C 0 1 N N N -12.980 -12.595 -10.658 -2.018 1.483 -1.398 CBL EEV 29 EEV CBM C28 C 0 1 N N S -12.927 -23.223 -11.568 6.856 -1.631 0.454 CBM EEV 30 EEV CBP C29 C 0 1 N N N -7.163 -7.672 -11.665 -8.483 0.008 2.164 CBP EEV 31 EEV FAD F1 F 0 1 N N N -7.506 -6.523 -11.326 -9.369 -0.375 1.152 FAD EEV 32 EEV FAE F2 F 0 1 N N N -7.288 -8.337 -10.542 -9.173 0.103 3.377 FAE EEV 33 EEV FAF F3 F 0 1 N N N -5.825 -7.600 -12.049 -7.922 1.250 1.848 FAF EEV 34 EEV NAB N3 N 0 1 N N N -16.272 -23.132 -14.476 7.818 0.872 3.813 NAB EEV 35 EEV NAX N4 N 0 1 N N N -11.648 -25.091 -10.583 7.446 -3.987 0.136 NAX EEV 36 EEV NAY N5 N 0 1 N N N -12.039 -11.506 -11.016 -3.162 0.893 -0.700 NAY EEV 37 EEV NBN N6 N 0 1 N N N -13.504 -15.492 -9.927 0.636 2.616 -1.294 NBN EEV 38 EEV NBO N7 N 0 1 Y N N -14.099 -21.247 -12.519 6.311 0.749 0.600 NBO EEV 39 EEV OAC O1 O 0 1 N N N -12.809 -26.176 -9.030 5.777 -5.413 0.032 OAC EEV 40 EEV OAZ O2 O 0 1 N N N -14.051 -23.963 -11.477 5.719 -1.928 -0.366 OAZ EEV 41 EEV SBA S1 S 0 1 Y N N -10.577 -7.058 -12.304 -7.058 -2.236 -0.315 SBA EEV 42 EEV H1 H1 H 0 1 N N N -15.001 -8.186 -10.553 -4.020 -1.781 -4.117 H1 EEV 43 EEV H2 H2 H 0 1 N N N -17.200 -17.981 -10.309 1.745 3.185 1.326 H2 EEV 44 EEV H3 H3 H 0 1 N N N -16.373 -16.550 -11.013 3.222 4.102 1.709 H3 EEV 45 EEV H4 H4 H 0 1 N N N -17.024 -17.831 -12.091 2.252 4.534 0.281 H4 EEV 46 EEV H5 H5 H 0 1 N N N -12.164 -18.048 -9.810 3.514 1.470 -3.043 H5 EEV 47 EEV H6 H6 H 0 1 N N N -11.965 -20.220 -11.054 5.473 0.319 -2.117 H6 EEV 48 EEV H7 H7 H 0 1 N N N -9.673 -10.479 -11.995 -5.156 0.328 1.337 H7 EEV 49 EEV H8 H8 H 0 1 N N N -17.055 -19.937 -12.768 4.820 2.738 2.735 H8 EEV 50 EEV H9 H9 H 0 1 N N N -11.932 -14.076 -11.847 -1.584 2.840 0.220 H9 EEV 51 EEV H10 H10 H 0 1 N N N -13.343 -13.326 -12.667 -2.623 3.524 -1.055 H10 EEV 52 EEV H11 H11 H 0 1 N N N -11.593 -13.696 -9.360 -0.939 -0.373 -1.590 H11 EEV 53 EEV H12 H12 H 0 1 N N N -12.611 -12.495 -8.496 -0.586 0.531 -0.098 H12 EEV 54 EEV H13 H13 H 0 1 N N N -14.927 -14.600 -11.202 -0.705 3.543 -2.618 H13 EEV 55 EEV H14 H14 H 0 1 N N N -13.799 -15.748 -11.999 -0.329 4.476 -1.150 H14 EEV 56 EEV H15 H15 H 0 1 N N N -14.624 -13.934 -8.998 1.318 0.666 -1.674 H15 EEV 57 EEV H16 H16 H 0 1 N N N -13.410 -14.729 -7.939 0.245 1.346 -2.920 H16 EEV 58 EEV H17 H17 H 0 1 N N N -14.281 -23.996 -9.419 4.364 -3.427 -0.795 H17 EEV 59 EEV H18 H18 H 0 1 N N N -14.866 -25.454 -10.292 4.599 -3.077 0.934 H18 EEV 60 EEV H19 H19 H 0 1 N N N -11.676 -24.640 -12.668 8.373 -2.401 -0.867 H19 EEV 61 EEV H20 H20 H 0 1 N N N -10.756 -23.476 -11.655 8.767 -2.535 0.862 H20 EEV 62 EEV H21 H21 H 0 1 N N N -15.368 -16.177 -9.621 1.895 4.277 -1.559 H21 EEV 63 EEV H22 H22 H 0 1 N N N -14.097 -16.780 -8.504 1.883 3.118 -2.909 H22 EEV 64 EEV H23 H23 H 0 1 N N N -7.663 -9.227 -13.182 -7.808 -2.004 2.536 H23 EEV 65 EEV H24 H24 H 0 1 N N N -8.009 -7.549 -13.724 -6.681 -0.738 3.079 H24 EEV 66 EEV H25 H25 H 0 1 N N N -13.285 -22.840 -13.676 8.259 -0.018 0.717 H25 EEV 67 EEV H26 H26 H 0 1 N N N -12.069 -21.756 -12.920 7.515 -0.089 -0.898 H26 EEV 68 EEV H27 H27 H 0 1 N N N -14.001 -12.193 -10.581 -2.230 1.538 -2.466 H27 EEV 69 EEV H28 H28 H 0 1 N N N -12.804 -22.608 -10.665 6.585 -1.723 1.506 H28 EEV 70 EEV H29 H29 H 0 1 N N N -10.803 -25.542 -10.296 8.069 -4.727 0.212 H29 EEV 71 EEV H30 H30 H 0 1 N N N -11.672 -11.755 -11.912 -3.396 1.196 0.191 H30 EEV 72 # 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 EEV NAB CAG TRIP N N 1 EEV CAG CBE SING N N 2 EEV CBE CAL DOUB Y N 3 EEV CBE NBO SING Y N 4 EEV CAT CBD SING N N 5 EEV CAT CBP SING N N 6 EEV CAU NBO SING N N 7 EEV CAU CBM SING N N 8 EEV CAL CBH SING Y N 9 EEV NBO CBK SING Y N 10 EEV CBD SBA SING Y N 11 EEV CBD CAK DOUB Y N 12 EEV SBA C4 SING Y N 13 EEV FAF CBP SING N N 14 EEV CAK C5 SING Y N 15 EEV CBK CBH DOUB Y N 16 EEV CBK CAJ SING Y N 17 EEV CBH CBC SING Y N 18 EEV C4 C5 DOUB Y N 19 EEV C4 N3 SING Y N 20 EEV CAM CAO SING N N 21 EEV CAM CBL SING N N 22 EEV CAR CBM SING N N 23 EEV CAR NAX SING N N 24 EEV CBP FAD SING N N 25 EEV CBP FAE SING N N 26 EEV C5 C6 SING Y N 27 EEV CBM OAZ SING N N 28 EEV OAZ CAQ SING N N 29 EEV N3 C2 DOUB Y N 30 EEV CAO NBN SING N N 31 EEV CAA CBC SING N N 32 EEV C6 NAY SING N N 33 EEV C6 N1 DOUB Y N 34 EEV CAJ CAI DOUB Y N 35 EEV CBC CBF DOUB Y N 36 EEV NAY CBL SING N N 37 EEV C2 N1 SING Y N 38 EEV CBL CAN SING N N 39 EEV NAX CBB SING N N 40 EEV CAI CBF SING Y N 41 EEV CBF CAS SING N N 42 EEV CAQ CBB SING N N 43 EEV CBB OAC DOUB N N 44 EEV NBN CAS SING N N 45 EEV NBN CAP SING N N 46 EEV CAN CAP SING N N 47 EEV C2 H1 SING N N 48 EEV CAA H2 SING N N 49 EEV CAA H3 SING N N 50 EEV CAA H4 SING N N 51 EEV CAI H5 SING N N 52 EEV CAJ H6 SING N N 53 EEV CAK H7 SING N N 54 EEV CAL H8 SING N N 55 EEV CAM H9 SING N N 56 EEV CAM H10 SING N N 57 EEV CAN H11 SING N N 58 EEV CAN H12 SING N N 59 EEV CAO H13 SING N N 60 EEV CAO H14 SING N N 61 EEV CAP H15 SING N N 62 EEV CAP H16 SING N N 63 EEV CAQ H17 SING N N 64 EEV CAQ H18 SING N N 65 EEV CAR H19 SING N N 66 EEV CAR H20 SING N N 67 EEV CAS H21 SING N N 68 EEV CAS H22 SING N N 69 EEV CAT H23 SING N N 70 EEV CAT H24 SING N N 71 EEV CAU H25 SING N N 72 EEV CAU H26 SING N N 73 EEV CBL H27 SING N N 74 EEV CBM H28 SING N N 75 EEV NAX H29 SING N N 76 EEV NAY H30 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 EEV SMILES ACDLabs 12.01 "c56c(c(NC1CCN(CC1)Cc4ccc3c(cc(C#N)n3CC2CNC(CO2)=O)c4C)ncn5)cc(CC(F)(F)F)s6" EEV InChI InChI 1.03 "InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1" EEV InChIKey InChI 1.03 JTUOGOXWKQAKOR-NRFANRHFSA-N EEV SMILES_CANONICAL CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@@H]6CNC(=O)CO6)c(cc15)C#N" EEV SMILES CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N" EEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2C[C@@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" EEV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" # 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 EEV "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" EEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-1-[[(2~{S})-5-oxidanylidenemorpholin-2-yl]methyl]-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EEV "Create component" 2018-01-05 RCSB EEV "Initial release" 2018-11-28 RCSB #