data_JFK # _chem_comp.id JFK _chem_comp.name "(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 N3 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _chem_comp.pdbx_modified_date 2013-08-23 _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 547.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFK _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 4JFK _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 JFK C C C 0 1 N N N 11.333 -14.297 -17.904 -0.944 2.196 1.064 C JFK 1 JFK N N N 0 1 N N N 8.985 -14.018 -18.144 1.121 1.597 -0.072 N JFK 2 JFK O O O 0 1 N N N 12.418 -14.044 -17.388 -1.732 1.885 1.932 O JFK 3 JFK CA CA C 0 1 N N S 10.192 -13.697 -17.330 0.495 1.805 1.242 CA JFK 4 JFK CB CB C 0 1 N N N 10.056 -14.145 -15.883 1.233 2.927 1.976 CB JFK 5 JFK CAA CAA C 0 1 N N N 19.094 -13.106 -17.674 -7.892 -2.800 -2.008 CAA JFK 6 JFK CAB CAB C 0 1 N N N 15.911 -9.651 -20.399 -4.590 -3.163 2.510 CAB JFK 7 JFK OAD OAD O 0 1 N N N 6.223 -11.608 -25.534 8.348 -2.750 0.147 OAD JFK 8 JFK OAE OAE O 0 1 N N N 8.424 -11.481 -17.828 0.065 -0.629 -0.220 OAE JFK 9 JFK OAF OAF O 0 1 N N N 6.618 -13.183 -17.309 1.288 0.325 -2.180 OAF JFK 10 JFK CAG CAG C 0 1 Y N N 15.598 -14.432 -19.412 -5.378 0.253 -0.984 CAG JFK 11 JFK CAH CAH C 0 1 Y N N 16.812 -14.009 -18.864 -6.221 -0.793 -1.310 CAH JFK 12 JFK CAI CAI C 0 1 Y N N 6.094 -13.518 -20.111 2.621 -1.479 0.892 CAI JFK 13 JFK CAJ CAJ C 0 1 Y N N 5.550 -13.541 -21.384 3.764 -2.117 1.312 CAJ JFK 14 JFK CAK CAK C 0 1 Y N N 15.171 -12.189 -20.148 -4.588 -0.973 0.925 CAK JFK 15 JFK CAL CAL C 0 1 Y N N 7.704 -11.975 -20.847 3.788 -0.567 -0.982 CAL JFK 16 JFK CAM CAM C 0 1 N N N 9.731 -15.625 -15.860 2.704 2.940 1.576 CAM JFK 17 JFK CAN CAN C 0 1 N N N 13.226 -15.226 -20.721 -3.757 2.338 -0.408 CAN JFK 18 JFK CAO CAO C 0 1 N N N 8.383 -15.868 -16.517 2.864 3.319 0.108 CAO JFK 19 JFK CAQ CAQ C 0 1 N N N 9.271 -16.360 -18.836 0.645 3.824 -0.961 CAQ JFK 20 JFK CAR CAR C 0 1 N N N 12.695 -15.675 -19.356 -2.768 3.385 0.107 CAR JFK 21 JFK CAS CAS C 0 1 N N N 10.169 -15.503 -19.734 -0.688 3.109 -1.229 CAS JFK 22 JFK NAT NAT N 0 1 N N N 5.655 -12.704 -23.624 6.187 -2.569 0.869 NAT JFK 23 JFK OAU OAU O 0 1 N N N 18.360 -12.159 -18.452 -7.084 -2.959 -0.840 OAU JFK 24 JFK OAV OAV O 0 1 N N N 16.807 -10.484 -19.659 -5.466 -3.135 1.381 OAV JFK 25 JFK OAW OAW O 0 1 N N N 13.564 -13.860 -20.615 -3.733 1.196 0.452 OAW JFK 26 JFK SAX SAX S 0 1 N N N 7.517 -11.253 -23.465 6.578 -1.271 -1.229 SAX JFK 27 JFK CAZ CAZ C 0 1 Y N N 14.771 -13.517 -20.060 -4.561 0.166 0.133 CAZ JFK 28 JFK CBA CBA C 0 1 Y N N 7.180 -12.742 -19.818 2.621 -0.703 -0.255 CBA JFK 29 JFK CBB CBB C 0 1 Y N N 17.196 -12.674 -18.955 -6.254 -1.929 -0.518 CBB JFK 30 JFK CBC CBC C 0 1 Y N N 16.371 -11.771 -19.600 -5.439 -2.017 0.606 CBC JFK 31 JFK CBD CBD C 0 1 N N N 6.392 -11.866 -24.347 7.211 -2.328 0.044 CBD JFK 32 JFK CBE CBE C 0 1 Y N N 6.076 -12.794 -22.346 4.959 -1.997 0.587 CBE JFK 33 JFK CBF CBF C 0 1 Y N N 7.145 -12.018 -22.069 4.939 -1.212 -0.566 CBF JFK 34 JFK CBG CBG C 0 1 N N R 8.432 -15.395 -17.969 1.723 2.760 -0.728 CBG JFK 35 JFK NBI NBI N 0 1 N N N 11.356 -15.120 -18.974 -1.405 2.857 0.012 NBI JFK 36 JFK SBK SBK S 0 1 N N N 7.787 -12.795 -18.178 1.146 0.102 -0.784 SBK JFK 37 JFK HA HA H 0 1 N N N 10.322 -12.605 -17.330 0.554 0.885 1.823 HA JFK 38 JFK HB HB H 0 1 N N N 11.001 -13.965 -15.350 0.780 3.885 1.719 HB JFK 39 JFK HBA HBA H 0 1 N N N 9.247 -13.581 -15.396 1.152 2.769 3.051 HBA JFK 40 JFK HAA HAA H 0 1 N N N 20.015 -12.637 -17.298 -8.504 -3.691 -2.150 HAA JFK 41 JFK HAAA HAAA H 0 0 N N N 18.479 -13.438 -16.825 -8.538 -1.931 -1.888 HAAA JFK 42 JFK HAAB HAAB H 0 0 N N N 19.353 -13.973 -18.300 -7.250 -2.659 -2.878 HAAB JFK 43 JFK HAB HAB H 0 1 N N N 16.300 -8.622 -20.422 -3.559 -3.066 2.171 HAB JFK 44 JFK HABA HABA H 0 0 N N N 15.821 -10.032 -21.427 -4.832 -2.336 3.178 HABA JFK 45 JFK HABB HABB H 0 0 N N N 14.922 -9.658 -19.918 -4.712 -4.107 3.040 HABB JFK 46 JFK HAG HAG H 0 1 N N N 15.301 -15.467 -19.333 -5.353 1.138 -1.602 HAG JFK 47 JFK HAH HAH H 0 1 N N N 17.455 -14.721 -18.368 -6.854 -0.725 -2.182 HAH JFK 48 JFK HAI HAI H 0 1 N N N 5.652 -14.125 -19.335 1.709 -1.587 1.462 HAI JFK 49 JFK HAJ HAJ H 0 1 N N N 4.696 -14.168 -21.594 3.741 -2.717 2.210 HAJ JFK 50 JFK HAK HAK H 0 1 N N N 14.537 -11.474 -20.651 -3.951 -1.041 1.795 HAK JFK 51 JFK HAL HAL H 0 1 N N N 8.561 -11.343 -20.667 3.799 0.035 -1.878 HAL JFK 52 JFK HAM HAM H 0 1 N N N 10.509 -16.178 -16.407 3.236 3.663 2.194 HAM JFK 53 JFK HAMA HAMA H 0 0 N N N 9.697 -15.975 -14.818 3.128 1.949 1.738 HAMA JFK 54 JFK HAN HAN H 0 1 N N N 12.451 -15.363 -21.489 -4.761 2.762 -0.420 HAN JFK 55 JFK HANA HANA H 0 0 N N N 14.116 -15.814 -20.990 -3.477 2.038 -1.418 HANA JFK 56 JFK HAO HAO H 0 1 N N N 8.150 -16.943 -16.489 2.874 4.406 0.018 HAO JFK 57 JFK HAOA HAOA H 0 0 N N N 7.605 -15.310 -15.975 3.808 2.921 -0.264 HAOA JFK 58 JFK HAQ HAQ H 0 1 N N N 8.608 -16.985 -19.453 0.914 4.435 -1.823 HAQ JFK 59 JFK HAQA HAQA H 0 0 N N N 9.888 -17.005 -18.192 0.555 4.456 -0.077 HAQA JFK 60 JFK HAR HAR H 0 1 N N N 12.618 -16.772 -19.366 -2.850 4.289 -0.496 HAR JFK 61 JFK HARA HARA H 0 0 N N N 13.422 -15.366 -18.590 -2.995 3.619 1.147 HARA JFK 62 JFK HAS HAS H 0 1 N N N 10.467 -16.082 -20.621 -1.304 3.733 -1.876 HAS JFK 63 JFK HASA HASA H 0 0 N N N 9.624 -14.601 -20.051 -0.490 2.161 -1.730 HASA JFK 64 JFK HNAT HNAT H 0 0 N N N 4.874 -13.212 -23.988 6.303 -3.133 1.650 HNAT JFK 65 JFK HBG HBG H 0 1 N N N 7.404 -15.405 -18.361 2.127 2.450 -1.692 HBG JFK 66 # 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 JFK NBI C SING N N 1 JFK C O DOUB N N 2 JFK C CA SING N N 3 JFK SBK N SING N N 4 JFK N CBG SING N N 5 JFK N CA SING N N 6 JFK CA CB SING N N 7 JFK CA HA SING N N 8 JFK CB CAM SING N N 9 JFK CB HB SING N N 10 JFK CB HBA SING N N 11 JFK OAU CAA SING N N 12 JFK CAA HAA SING N N 13 JFK CAA HAAA SING N N 14 JFK CAA HAAB SING N N 15 JFK CAB OAV SING N N 16 JFK CAB HAB SING N N 17 JFK CAB HABA SING N N 18 JFK CAB HABB SING N N 19 JFK OAD CBD DOUB N N 20 JFK SBK OAE DOUB N N 21 JFK SBK OAF DOUB N N 22 JFK CAZ CAG DOUB Y N 23 JFK CAG CAH SING Y N 24 JFK CAG HAG SING N N 25 JFK CBB CAH DOUB Y N 26 JFK CAH HAH SING N N 27 JFK CAJ CAI DOUB Y N 28 JFK CAI CBA SING Y N 29 JFK CAI HAI SING N N 30 JFK CBE CAJ SING Y N 31 JFK CAJ HAJ SING N N 32 JFK CAK CAZ SING Y N 33 JFK CAK CBC DOUB Y N 34 JFK CAK HAK SING N N 35 JFK CBF CAL SING Y N 36 JFK CAL CBA DOUB Y N 37 JFK CAL HAL SING N N 38 JFK CAO CAM SING N N 39 JFK CAM HAM SING N N 40 JFK CAM HAMA SING N N 41 JFK CAN OAW SING N N 42 JFK CAN CAR SING N N 43 JFK CAN HAN SING N N 44 JFK CAN HANA SING N N 45 JFK CBG CAO SING N N 46 JFK CAO HAO SING N N 47 JFK CAO HAOA SING N N 48 JFK CAS CAQ SING N N 49 JFK CAQ CBG SING N N 50 JFK CAQ HAQ SING N N 51 JFK CAQ HAQA SING N N 52 JFK CAR NBI SING N N 53 JFK CAR HAR SING N N 54 JFK CAR HARA SING N N 55 JFK CAS NBI SING N N 56 JFK CAS HAS SING N N 57 JFK CAS HASA SING N N 58 JFK CBD NAT SING N N 59 JFK NAT CBE SING N N 60 JFK NAT HNAT SING N N 61 JFK CBB OAU SING N N 62 JFK OAV CBC SING N N 63 JFK OAW CAZ SING N N 64 JFK CBD SAX SING N N 65 JFK SAX CBF SING N N 66 JFK CBA SBK SING N N 67 JFK CBC CBB SING Y N 68 JFK CBE CBF DOUB Y N 69 JFK CBG HBG SING N N 70 # 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 JFK SMILES ACDLabs 12.01 "O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5" JFK InChI InChI 1.03 "InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,20+/m1/s1" JFK InChIKey InChI 1.03 ZRLORMGNOHTVCB-UZLBHIALSA-N JFK SMILES_CANONICAL CACTVS 3.370 "COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC" JFK SMILES CACTVS 3.370 "COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC" JFK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5" JFK SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5" # 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 JFK "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one" JFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(1R,6S,10R)-4-[2-(3,4-dimethoxyphenoxy)ethyl]-5-oxidanylidene-4,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]-3H-1,3-benzothiazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JFK "Create component" 2013-03-13 RCSB JFK "Initial release" 2013-08-28 RCSB #