data_7NB # _chem_comp.id 7NB _chem_comp.name "2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H33 F N8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-25 _chem_comp.pdbx_modified_date 2017-08-25 _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 588.699 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NB _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 5MHP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7NB CAA C1 C 0 1 N N N 96.931 5.850 34.659 7.407 3.847 0.831 CAA 7NB 1 7NB CAB C2 C 0 1 N N N 95.930 5.017 35.438 7.726 4.284 -0.605 CAB 7NB 2 7NB OAE O1 O 0 1 N N N 95.437 5.692 36.605 6.614 4.837 -1.311 OAE 7NB 3 7NB CAC C3 C 0 1 N N N 97.054 4.047 35.749 7.927 2.779 -0.828 CAC 7NB 4 7NB NAD N1 N 0 1 N N N 98.027 4.940 35.076 7.000 2.542 0.289 NAD 7NB 5 7NB C C4 C 0 1 N N N 99.358 4.923 34.917 6.151 1.561 0.654 C 7NB 6 7NB O O2 O 0 1 N N N 100.089 4.040 35.365 5.502 1.669 1.673 O 7NB 7 7NB CA C5 C 0 1 N N N 99.946 6.092 34.123 6.009 0.329 -0.202 CA 7NB 8 7NB N N2 N 0 1 N N N 100.551 5.584 32.882 5.032 -0.581 0.408 N 7NB 9 7NB CAN C6 C 0 1 N N N 101.620 6.484 32.437 5.039 -1.888 -0.264 CAN 7NB 10 7NB CAM C7 C 0 1 N N N 102.396 5.823 31.313 4.144 -2.862 0.511 CAM 7NB 11 7NB CAJ C8 C 0 1 N N N 99.542 5.528 31.816 3.688 0.011 0.406 CAJ 7NB 12 7NB CAK C9 C 0 1 N N N 100.108 4.913 30.545 2.737 -0.885 1.208 CAK 7NB 13 7NB NAL N3 N 0 1 N N N 101.491 5.352 30.236 2.815 -2.250 0.668 NAL 7NB 14 7NB CAO C10 C 0 1 Y N N 101.988 5.138 29.005 1.655 -2.951 0.312 CAO 7NB 15 7NB CAT C11 C 0 1 Y N N 101.303 4.355 28.081 0.438 -2.425 0.587 CAT 7NB 16 7NB NAS N4 N 0 1 Y N N 101.886 4.176 26.822 -0.705 -3.100 0.244 NAS 7NB 17 7NB CAP C12 C 0 1 Y N N 103.207 5.687 28.613 1.758 -4.200 -0.336 CAP 7NB 18 7NB CAQ C13 C 0 1 Y N N 103.717 5.457 27.337 0.630 -4.877 -0.679 CAQ 7NB 19 7NB CAX C14 C 0 1 N N N 104.937 6.022 26.979 0.727 -6.212 -1.371 CAX 7NB 20 7NB CAR C15 C 0 1 Y N N 103.051 4.707 26.462 -0.630 -4.320 -0.382 CAR 7NB 21 7NB NAU N5 N 0 1 Y N N 103.314 4.343 25.208 -1.866 -4.749 -0.598 NAU 7NB 22 7NB CAV C16 C 0 1 Y N N 102.299 3.586 24.805 -2.733 -3.845 -0.131 CAV 7NB 23 7NB CAY C17 C 0 1 N N N 102.198 2.950 23.418 -4.235 -3.958 -0.183 CAY 7NB 24 7NB CAZ C18 C 0 1 N N N 101.648 3.972 22.420 -4.748 -4.547 1.132 CAZ 7NB 25 7NB CAW C19 C 0 1 Y N N 101.416 3.476 25.793 -2.033 -2.809 0.399 CAW 7NB 26 7NB NBA N6 N 0 1 N N N 100.260 2.818 25.825 -2.570 -1.659 0.991 NBA 7NB 27 7NB CBB C20 C 0 1 N N N 99.002 3.577 25.749 -2.744 -1.597 2.444 CBB 7NB 28 7NB CBC C21 C 0 1 Y N N 100.232 1.497 25.988 -2.934 -0.586 0.206 CBC 7NB 29 7NB NBG N7 N 0 1 Y N N 99.128 0.747 26.028 -3.525 0.483 0.648 NBG 7NB 30 7NB SBD S1 S 0 1 Y N N 101.590 0.474 26.180 -2.663 -0.479 -1.477 SBD 7NB 31 7NB CBE C22 C 0 1 Y N N 100.621 -0.932 26.309 -3.418 1.112 -1.517 CBE 7NB 32 7NB CBI C23 C 0 1 N N N 101.127 -2.257 26.499 -3.591 1.936 -2.676 CBI 7NB 33 7NB N1 N8 N 0 1 N N N 101.531 -3.312 26.649 -3.728 2.589 -3.595 N1 7NB 34 7NB CBF C24 C 0 1 Y N N 99.340 -0.566 26.202 -3.809 1.424 -0.232 CBF 7NB 35 7NB CBH C25 C 0 1 Y N N 98.315 -1.415 26.259 -4.480 2.694 0.126 CBH 7NB 36 7NB CBJ C26 C 0 1 Y N N 97.129 -1.006 26.859 -5.453 2.714 1.126 CBJ 7NB 37 7NB CBK C27 C 0 1 Y N N 96.045 -1.872 26.929 -6.075 3.900 1.457 CBK 7NB 38 7NB CBL C28 C 0 1 Y N N 96.141 -3.153 26.399 -5.736 5.070 0.797 CBL 7NB 39 7NB FBO F1 F 0 1 N N N 95.079 -4.002 26.468 -6.348 6.229 1.124 FBO 7NB 40 7NB CBM C29 C 0 1 Y N N 97.325 -3.565 25.798 -4.770 5.056 -0.197 CBM 7NB 41 7NB CBN C30 C 0 1 Y N N 98.409 -2.698 25.727 -4.138 3.876 -0.531 CBN 7NB 42 7NB H1 H1 H 0 1 N N N 97.040 6.880 35.028 8.285 3.795 1.474 H1 7NB 43 7NB H2 H2 H 0 1 N N N 96.751 5.867 33.574 6.586 4.405 1.282 H2 7NB 44 7NB H3 H3 H 0 1 N N N 95.147 4.579 34.801 8.637 4.875 -0.701 H3 7NB 45 7NB H4 H4 H 0 1 N N N 94.816 5.132 37.057 6.818 5.111 -2.215 H4 7NB 46 7NB H5 H5 H 0 1 N N N 96.942 3.064 35.268 7.549 2.428 -1.788 H5 7NB 47 7NB H6 H6 H 0 1 N N N 97.242 3.910 36.824 8.944 2.442 -0.628 H6 7NB 48 7NB H7 H7 H 0 1 N N N 100.715 6.596 34.727 5.668 0.616 -1.197 H7 7NB 49 7NB H8 H8 H 0 1 N N N 99.147 6.807 33.876 6.974 -0.172 -0.280 H8 7NB 50 7NB H10 H10 H 0 1 N N N 102.298 6.694 33.278 4.661 -1.777 -1.280 H10 7NB 51 7NB H11 H11 H 0 1 N N N 101.181 7.426 32.076 6.057 -2.276 -0.294 H11 7NB 52 7NB H12 H12 H 0 1 N N N 102.949 4.963 31.718 4.054 -3.796 -0.043 H12 7NB 53 7NB H13 H13 H 0 1 N N N 103.106 6.550 30.892 4.578 -3.057 1.491 H13 7NB 54 7NB H14 H14 H 0 1 N N N 99.197 6.549 31.596 3.726 1.001 0.862 H14 7NB 55 7NB H15 H15 H 0 1 N N N 98.692 4.920 32.160 3.329 0.096 -0.620 H15 7NB 56 7NB H16 H16 H 0 1 N N N 99.458 5.194 29.703 3.034 -0.888 2.257 H16 7NB 57 7NB H17 H17 H 0 1 N N N 100.108 3.819 30.658 1.718 -0.510 1.117 H17 7NB 58 7NB H18 H18 H 0 1 N N N 100.354 3.901 28.327 0.367 -1.466 1.080 H18 7NB 59 7NB H19 H19 H 0 1 N N N 103.764 6.299 29.307 2.729 -4.616 -0.558 H19 7NB 60 7NB H20 H20 H 0 1 N N N 104.766 7.014 26.536 1.776 -6.472 -1.512 H20 7NB 61 7NB H21 H21 H 0 1 N N N 105.570 6.124 27.873 0.243 -6.974 -0.760 H21 7NB 62 7NB H22 H22 H 0 1 N N N 105.439 5.375 26.245 0.233 -6.155 -2.341 H22 7NB 63 7NB H23 H23 H 0 1 N N N 101.523 2.082 23.462 -4.668 -2.969 -0.332 H23 7NB 64 7NB H24 H24 H 0 1 N N N 103.196 2.622 23.093 -4.522 -4.608 -1.009 H24 7NB 65 7NB H25 H25 H 0 1 N N N 101.577 3.511 21.424 -5.835 -4.628 1.094 H25 7NB 66 7NB H26 H26 H 0 1 N N N 100.649 4.300 22.744 -4.315 -5.536 1.281 H26 7NB 67 7NB H27 H27 H 0 1 N N N 102.322 4.840 22.375 -4.461 -3.897 1.958 H27 7NB 68 7NB H28 H28 H 0 1 N N N 98.151 2.882 25.788 -1.880 -1.107 2.893 H28 7NB 69 7NB H29 H29 H 0 1 N N N 98.944 4.276 26.596 -3.645 -1.030 2.678 H29 7NB 70 7NB H30 H30 H 0 1 N N N 98.971 4.141 24.805 -2.837 -2.607 2.842 H30 7NB 71 7NB H31 H31 H 0 1 N N N 97.050 -0.011 27.272 -5.719 1.802 1.640 H31 7NB 72 7NB H32 H32 H 0 1 N N N 95.126 -1.549 27.396 -6.828 3.916 2.230 H32 7NB 73 7NB H33 H33 H 0 1 N N N 97.403 -4.560 25.386 -4.509 5.971 -0.708 H33 7NB 74 7NB H34 H34 H 0 1 N N N 99.327 -3.021 25.258 -3.385 3.866 -1.305 H34 7NB 75 # 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 7NB CAZ CAY SING N N 1 7NB CAY CAV SING N N 2 7NB CAV NAU SING Y N 3 7NB CAV CAW DOUB Y N 4 7NB NAU CAR DOUB Y N 5 7NB CBN CBM DOUB Y N 6 7NB CBN CBH SING Y N 7 7NB CBB NBA SING N N 8 7NB CAW NBA SING N N 9 7NB CAW NAS SING Y N 10 7NB CBM CBL SING Y N 11 7NB NBA CBC SING N N 12 7NB CBC NBG DOUB Y N 13 7NB CBC SBD SING Y N 14 7NB NBG CBF SING Y N 15 7NB SBD CBE SING Y N 16 7NB CBF CBH SING N N 17 7NB CBF CBE DOUB Y N 18 7NB CBH CBJ DOUB Y N 19 7NB CBE CBI SING N N 20 7NB CBL FBO SING N N 21 7NB CBL CBK DOUB Y N 22 7NB CAR NAS SING Y N 23 7NB CAR CAQ SING Y N 24 7NB CBI N1 TRIP N N 25 7NB NAS CAT SING Y N 26 7NB CBJ CBK SING Y N 27 7NB CAX CAQ SING N N 28 7NB CAQ CAP DOUB Y N 29 7NB CAT CAO DOUB Y N 30 7NB CAP CAO SING Y N 31 7NB CAO NAL SING N N 32 7NB NAL CAK SING N N 33 7NB NAL CAM SING N N 34 7NB CAK CAJ SING N N 35 7NB CAM CAN SING N N 36 7NB CAJ N SING N N 37 7NB CAN N SING N N 38 7NB N CA SING N N 39 7NB CA C SING N N 40 7NB CAA NAD SING N N 41 7NB CAA CAB SING N N 42 7NB C NAD SING N N 43 7NB C O DOUB N N 44 7NB NAD CAC SING N N 45 7NB CAB CAC SING N N 46 7NB CAB OAE SING N N 47 7NB CAA H1 SING N N 48 7NB CAA H2 SING N N 49 7NB CAB H3 SING N N 50 7NB OAE H4 SING N N 51 7NB CAC H5 SING N N 52 7NB CAC H6 SING N N 53 7NB CA H7 SING N N 54 7NB CA H8 SING N N 55 7NB CAN H10 SING N N 56 7NB CAN H11 SING N N 57 7NB CAM H12 SING N N 58 7NB CAM H13 SING N N 59 7NB CAJ H14 SING N N 60 7NB CAJ H15 SING N N 61 7NB CAK H16 SING N N 62 7NB CAK H17 SING N N 63 7NB CAT H18 SING N N 64 7NB CAP H19 SING N N 65 7NB CAX H20 SING N N 66 7NB CAX H21 SING N N 67 7NB CAX H22 SING N N 68 7NB CAY H23 SING N N 69 7NB CAY H24 SING N N 70 7NB CAZ H25 SING N N 71 7NB CAZ H26 SING N N 72 7NB CAZ H27 SING N N 73 7NB CBB H28 SING N N 74 7NB CBB H29 SING N N 75 7NB CBB H30 SING N N 76 7NB CBJ H31 SING N N 77 7NB CBK H32 SING N N 78 7NB CBM H33 SING N N 79 7NB CBN H34 SING N N 80 # 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 7NB InChI InChI 1.03 "InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3" 7NB InChIKey InChI 1.03 REQQVBGILUTQNN-UHFFFAOYSA-N 7NB SMILES_CANONICAL CACTVS 3.385 "CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6" 7NB SMILES CACTVS 3.385 "CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6" 7NB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F" 7NB SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)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 7NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-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 7NB "Create component" 2016-11-25 EBI 7NB "Initial release" 2017-08-30 RCSB #