data_FNV # _chem_comp.id FNV _chem_comp.name "4-methyl-1-{[(2R)-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 2018-04-10 _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 FNV _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 6BY8 _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 FNV C4 C1 C 0 1 Y N N 13.322 7.664 12.550 -5.926 0.257 -1.865 C4 FNV 1 FNV C5 C2 C 0 1 Y N N 13.611 8.991 12.406 -5.189 -0.399 -0.876 C5 FNV 2 FNV C6 C3 C 0 1 Y N N 12.611 9.838 12.015 -4.007 -1.072 -1.276 C6 FNV 3 FNV N1 N1 N 0 1 Y N N 11.378 9.391 11.771 -3.658 -1.049 -2.554 N1 FNV 4 FNV N3 N2 N 0 1 Y N N 12.086 7.181 12.322 -5.489 0.227 -3.131 N3 FNV 5 FNV C2 C4 C 0 1 Y N N 11.071 8.035 11.919 -4.389 -0.414 -3.452 C2 FNV 6 FNV CAA C5 C 0 1 N N N 8.120 17.090 12.075 2.883 -3.342 2.195 CAA FNV 7 FNV CAG C6 C 0 1 N N N 8.549 21.871 14.532 7.020 0.379 2.911 CAG FNV 8 FNV CAI C7 C 0 1 Y N N 11.517 18.119 11.135 3.694 -2.248 -1.325 CAI FNV 9 FNV CAJ C8 C 0 1 Y N N 11.551 19.339 11.812 4.709 -1.337 -1.133 CAJ FNV 10 FNV CAK C9 C 0 1 Y N N 14.920 9.259 12.687 -5.798 -0.263 0.434 CAK FNV 11 FNV CAL C10 C 0 1 Y N N 8.491 19.699 13.351 5.205 -1.238 2.418 CAL FNV 12 FNV CAM C11 C 0 1 N N N 12.061 12.751 10.094 -1.688 -3.556 0.214 CAM FNV 13 FNV CAN C12 C 0 1 N N N 11.892 13.338 12.510 -0.845 -1.440 -0.805 CAN FNV 14 FNV CAO C13 C 0 1 N N N 11.091 13.943 9.823 -0.381 -4.235 -0.203 CAO FNV 15 FNV CAP C14 C 0 1 N N N 10.888 14.456 12.120 0.438 -2.180 -1.193 CAP FNV 16 FNV CAQ C15 C 0 1 N N N 10.694 23.697 10.136 4.346 3.070 -1.148 CAQ FNV 17 FNV CAR C16 C 0 1 N N N 11.984 24.254 12.642 7.272 2.973 -1.034 CAR FNV 18 FNV CAS C17 C 0 1 N N N 10.341 16.062 10.512 1.999 -3.886 -0.477 CAS FNV 19 FNV CAT C18 C 0 1 N N N 17.149 8.187 13.400 -7.720 0.715 1.700 CAT FNV 20 FNV CAU C19 C 0 1 N N N 11.273 22.025 13.411 6.989 0.655 -0.140 CAU FNV 21 FNV CBB C20 C 0 1 N N N 11.355 24.919 10.327 5.222 4.238 -1.510 CBB FNV 22 FNV CBC C21 C 0 1 Y N N 9.304 17.822 11.956 3.527 -2.635 1.030 CBC FNV 23 FNV CBD C22 C 0 1 Y N N 15.648 8.178 13.047 -6.913 0.440 0.456 CBD FNV 24 FNV CBE C23 C 0 1 Y N N 9.088 20.842 13.713 6.146 -0.336 2.031 CBE FNV 25 FNV CBF C24 C 0 1 Y N N 10.384 17.309 11.208 3.108 -2.893 -0.243 CBF FNV 26 FNV CBH C25 C 0 1 Y N N 9.384 19.016 12.596 4.558 -1.713 1.250 CBH FNV 27 FNV CBK C26 C 0 1 Y N N 10.499 19.764 12.523 5.154 -1.058 0.155 CBK FNV 28 FNV CBL C27 C 0 1 N N N 11.828 12.171 11.515 -2.011 -2.432 -0.774 CBL FNV 29 FNV CBM C28 C 0 1 N N R 10.981 23.153 12.415 6.318 2.019 -0.311 CBM FNV 30 FNV CBP C29 C 0 1 N N N 17.972 7.635 12.204 -7.230 2.011 2.349 CBP FNV 31 FNV FAD F1 F 0 1 N N N 17.750 8.339 11.110 -5.879 1.881 2.688 FAD FNV 32 FNV FAE F2 F 0 1 N N N 19.215 7.662 12.474 -7.385 3.071 1.449 FAE FNV 33 FNV FAF F3 F 0 1 N N N 17.632 6.393 11.946 -7.978 2.266 3.503 FAF FNV 34 FNV NAB N3 N 0 1 N N N 8.155 22.707 15.163 7.714 0.947 3.609 NAB FNV 35 FNV NAX N4 N 0 1 N N N 11.960 25.232 11.541 6.557 4.183 -1.434 NAX FNV 36 FNV NAY N5 N 0 1 N N N 12.870 11.164 11.876 -3.230 -1.741 -0.347 NAY FNV 37 FNV NBN N6 N 0 1 N N N 11.214 15.045 10.810 0.704 -3.245 -0.217 NBN FNV 38 FNV NBO N7 N 0 1 Y N N 10.311 20.891 13.220 6.123 -0.219 0.656 NBO FNV 39 FNV OAC O1 O 0 1 N N N 11.370 25.763 9.435 4.699 5.267 -1.883 OAC FNV 40 FNV OAZ O2 O 0 1 N N N 11.136 22.691 11.058 5.130 1.875 -1.097 OAZ FNV 41 FNV SBA S1 S 0 1 Y N N 14.685 6.818 13.061 -7.339 1.015 -1.145 SBA FNV 42 FNV H1 H1 H 0 1 N N N 10.075 7.665 11.726 -4.070 -0.419 -4.484 H1 FNV 43 FNV H2 H2 H 0 1 N N N 8.184 16.429 12.952 2.036 -2.756 2.551 H2 FNV 44 FNV H3 H3 H 0 1 N N N 7.273 17.781 12.197 2.538 -4.325 1.878 H3 FNV 45 FNV H4 H4 H 0 1 N N N 7.971 16.484 11.169 3.611 -3.454 2.999 H4 FNV 46 FNV H5 H5 H 0 1 N N N 12.370 17.802 10.553 3.347 -2.460 -2.326 H5 FNV 47 FNV H6 H6 H 0 1 N N N 12.440 19.950 11.762 5.158 -0.840 -1.981 H6 FNV 48 FNV H7 H7 H 0 1 N N N 15.339 10.252 12.627 -5.370 -0.704 1.323 H7 FNV 49 FNV H8 H8 H 0 1 N N N 7.491 19.383 13.611 4.989 -1.538 3.432 H8 FNV 50 FNV H9 H9 H 0 1 N N N 11.883 11.963 9.348 -2.495 -4.288 0.209 H9 FNV 51 FNV H10 H10 H 0 1 N N N 13.100 13.104 10.013 -1.579 -3.140 1.216 H10 FNV 52 FNV H11 H11 H 0 1 N N N 11.645 12.967 13.516 -0.722 -0.991 0.180 H11 FNV 53 FNV H12 H12 H 0 1 N N N 12.910 13.754 12.512 -1.050 -0.660 -1.538 H12 FNV 54 FNV H13 H13 H 0 1 N N N 11.307 14.346 8.823 -0.140 -5.027 0.507 H13 FNV 55 FNV H14 H14 H 0 1 N N N 10.059 13.565 9.851 -0.495 -4.662 -1.199 H14 FNV 56 FNV H15 H15 H 0 1 N N N 10.919 15.246 12.884 0.320 -2.617 -2.184 H15 FNV 57 FNV H16 H16 H 0 1 N N N 9.876 14.028 12.077 1.273 -1.479 -1.202 H16 FNV 58 FNV H17 H17 H 0 1 N N N 9.614 23.853 10.274 3.891 3.247 -0.174 H17 FNV 59 FNV H18 H18 H 0 1 N N N 10.886 23.347 9.111 3.564 2.959 -1.899 H18 FNV 60 FNV H19 H19 H 0 1 N N N 12.990 23.814 12.710 8.091 3.241 -0.366 H19 FNV 61 FNV H20 H20 H 0 1 N N N 11.745 24.769 13.584 7.673 2.481 -1.920 H20 FNV 62 FNV H21 H21 H 0 1 N N N 10.488 16.295 9.447 2.032 -4.231 -1.511 H21 FNV 63 FNV H22 H22 H 0 1 N N N 9.329 15.657 10.662 2.125 -4.736 0.193 H22 FNV 64 FNV H23 H23 H 0 1 N N N 17.320 7.555 14.284 -8.772 0.816 1.435 H23 FNV 65 FNV H24 H24 H 0 1 N N N 17.467 9.217 13.618 -7.599 -0.111 2.401 H24 FNV 66 FNV H25 H25 H 0 1 N N N 12.299 21.660 13.253 7.155 0.206 -1.120 H25 FNV 67 FNV H26 H26 H 0 1 N N N 11.176 22.413 14.436 7.945 0.780 0.369 H26 FNV 68 FNV H27 H27 H 0 1 N N N 10.830 11.710 11.557 -2.159 -2.853 -1.768 H27 FNV 69 FNV H28 H28 H 0 1 N N N 9.963 23.535 12.582 6.065 2.427 0.668 H28 FNV 70 FNV H29 H29 H 0 1 N N N 12.382 26.130 11.667 7.070 4.976 -1.653 H29 FNV 71 FNV H30 H30 H 0 1 N N N 13.574 11.233 11.169 -3.493 -1.752 0.586 H30 FNV 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 FNV OAC CBB DOUB N N 1 FNV CAO CAM SING N N 2 FNV CAO NBN SING N N 3 FNV CAM CBL SING N N 4 FNV CAQ CBB SING N N 5 FNV CAQ OAZ SING N N 6 FNV CBB NAX SING N N 7 FNV CAS NBN SING N N 8 FNV CAS CBF SING N N 9 FNV NBN CAP SING N N 10 FNV OAZ CBM SING N N 11 FNV FAD CBP SING N N 12 FNV CAI CBF DOUB Y N 13 FNV CAI CAJ SING Y N 14 FNV CBF CBC SING Y N 15 FNV CBL NAY SING N N 16 FNV CBL CAN SING N N 17 FNV NAX CAR SING N N 18 FNV N1 C2 DOUB Y N 19 FNV N1 C6 SING Y N 20 FNV CAJ CBK DOUB Y N 21 FNV NAY C6 SING N N 22 FNV C2 N3 SING Y N 23 FNV FAF CBP SING N N 24 FNV CBC CAA SING N N 25 FNV CBC CBH DOUB Y N 26 FNV C6 C5 DOUB Y N 27 FNV CAP CAN SING N N 28 FNV CBP FAE SING N N 29 FNV CBP CAT SING N N 30 FNV N3 C4 DOUB Y N 31 FNV C5 C4 SING Y N 32 FNV C5 CAK SING Y N 33 FNV CBM CAR SING N N 34 FNV CBM CAU SING N N 35 FNV CBK CBH SING Y N 36 FNV CBK NBO SING Y N 37 FNV C4 SBA SING Y N 38 FNV CBH CAL SING Y N 39 FNV CAK CBD DOUB Y N 40 FNV CBD SBA SING Y N 41 FNV CBD CAT SING N N 42 FNV NBO CAU SING N N 43 FNV NBO CBE SING Y N 44 FNV CAL CBE DOUB Y N 45 FNV CBE CAG SING N N 46 FNV CAG NAB TRIP N N 47 FNV C2 H1 SING N N 48 FNV CAA H2 SING N N 49 FNV CAA H3 SING N N 50 FNV CAA H4 SING N N 51 FNV CAI H5 SING N N 52 FNV CAJ H6 SING N N 53 FNV CAK H7 SING N N 54 FNV CAL H8 SING N N 55 FNV CAM H9 SING N N 56 FNV CAM H10 SING N N 57 FNV CAN H11 SING N N 58 FNV CAN H12 SING N N 59 FNV CAO H13 SING N N 60 FNV CAO H14 SING N N 61 FNV CAP H15 SING N N 62 FNV CAP H16 SING N N 63 FNV CAQ H17 SING N N 64 FNV CAQ H18 SING N N 65 FNV CAR H19 SING N N 66 FNV CAR H20 SING N N 67 FNV CAS H21 SING N N 68 FNV CAS H22 SING N N 69 FNV CAT H23 SING N N 70 FNV CAT H24 SING N N 71 FNV CAU H25 SING N N 72 FNV CAU H26 SING N N 73 FNV CBL H27 SING N N 74 FNV CBM H28 SING N N 75 FNV NAX H29 SING N N 76 FNV 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 FNV SMILES ACDLabs 12.01 "c12sc(cc1c(ncn2)NC3CCN(CC3)Cc6ccc5c(cc(C#N)n5CC4CNC(CO4)=O)c6C)CC(F)(F)F" FNV 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-/m1/s1" FNV InChIKey InChI 1.03 JTUOGOXWKQAKOR-OAQYLSRUSA-N FNV 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" FNV SMILES CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N" FNV 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" FNV 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 FNV "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-1-{[(2R)-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" FNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-1-[[(2~{R})-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 FNV "Create component" 2018-04-10 RCSB FNV "Initial release" 2018-11-28 RCSB #