data_POZ # _chem_comp.id POZ _chem_comp.name "2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H42 F2 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 700.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code POZ _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 3K1O _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 POZ CAA CAA C 0 1 N N N -51.786 1.338 -6.451 12.146 -2.685 -1.928 CAA POZ 1 POZ CAB CAB C 0 1 N N N -48.405 1.867 -4.117 12.710 -0.242 2.392 CAB POZ 2 POZ OAC OAC O 0 1 N N N -50.031 4.594 -8.113 9.526 -1.661 0.747 OAC POZ 3 POZ OAD OAD O 0 1 N N N -49.813 0.563 -5.555 13.919 0.465 0.423 OAD POZ 4 POZ FAE FAE F 0 1 N N N -36.199 15.065 -21.476 -12.455 0.677 -2.719 FAE POZ 5 POZ FAF FAF F 0 1 N N N -37.729 12.344 -18.041 -11.111 -0.181 1.743 FAF POZ 6 POZ CAG CAG C 0 1 Y N N -36.931 13.737 -19.724 -11.800 0.249 -0.483 CAG POZ 7 POZ CAH CAH C 0 1 Y N N -43.305 7.666 -17.461 -2.415 1.071 -1.416 CAH POZ 8 POZ CAI CAI C 0 1 Y N N -44.224 9.596 -16.467 -2.293 0.856 0.974 CAI POZ 9 POZ CAJ CAJ C 0 1 Y N N -44.258 6.872 -16.858 -1.050 0.882 -1.504 CAJ POZ 10 POZ CAK CAK C 0 1 Y N N -45.194 8.800 -15.854 -0.927 0.667 0.888 CAK POZ 11 POZ CAL CAL C 0 1 Y N N -46.613 3.764 -11.694 5.990 1.886 -0.671 CAL POZ 12 POZ CAM CAM C 0 1 Y N N -48.660 5.011 -11.713 5.774 -0.205 0.499 CAM POZ 13 POZ CAN CAN C 0 1 Y N N -46.970 3.197 -10.491 7.354 1.696 -0.757 CAN POZ 14 POZ CAO CAO C 0 1 Y N N -49.024 4.438 -10.507 7.137 -0.400 0.401 CAO POZ 15 POZ CAP CAP C 0 1 Y N N -37.683 12.679 -19.313 -10.797 0.096 0.458 CAP POZ 16 POZ CAQ CAQ C 0 1 Y N N -35.165 8.692 -19.869 -8.517 -3.439 -1.211 CAQ POZ 17 POZ CAR CAR C 0 1 Y N N -37.646 13.300 -21.955 -10.149 0.655 -2.173 CAR POZ 18 POZ CAS CAS C 0 1 Y N N -36.920 9.158 -20.893 -7.322 -3.295 0.583 CAS POZ 19 POZ CAT CAT C 0 1 N N N -47.940 1.908 -8.200 10.216 1.220 -0.899 CAT POZ 20 POZ CAU CAU C 0 1 N N N -51.532 2.784 -6.077 13.110 -1.851 -1.083 CAU POZ 21 POZ CAV CAV C 0 1 N N N -41.235 9.834 -19.954 -7.097 1.548 2.525 CAV POZ 22 POZ CAW CAW C 0 1 N N N -46.956 7.204 -14.484 1.672 0.292 0.891 CAW POZ 23 POZ CAX CAX C 0 1 N N N -45.484 5.329 -15.105 1.725 1.607 -1.140 CAX POZ 24 POZ CAY CAY C 0 1 N N N -47.957 6.176 -13.998 3.169 0.007 0.746 CAY POZ 25 POZ CAZ CAZ C 0 1 N N N -46.497 4.400 -14.449 3.222 1.322 -1.286 CAZ POZ 26 POZ CBA CBA C 0 1 N N N -39.966 10.115 -20.698 -8.561 1.123 2.230 CBA POZ 27 POZ CBB CBB C 0 1 N N N -42.475 10.987 -18.306 -4.960 1.220 1.216 CBB POZ 28 POZ CBC CBC C 0 1 N N N -38.239 9.877 -18.910 -8.420 -1.333 1.706 CBC POZ 29 POZ NBD NBD N 0 1 Y N N -35.710 8.689 -21.045 -7.498 -3.961 -0.529 NBD POZ 30 POZ NBE NBE N 0 1 Y N N -36.057 9.114 -19.013 -9.006 -2.430 -0.539 NBE POZ 31 POZ NBF NBF N 0 1 N N N -48.517 1.784 -7.011 11.404 0.719 -0.795 NBF POZ 32 POZ OBG OBG O 0 1 N N N -42.272 9.687 -17.913 -4.384 1.245 -0.092 OBG POZ 33 POZ OBH OBH O 0 1 N N N -40.090 11.302 -18.707 -7.103 0.310 0.502 OBH POZ 34 POZ CBI CBI C 0 1 Y N N -36.922 14.036 -21.055 -11.476 0.528 -1.799 CBI POZ 35 POZ CBJ CBJ C 0 1 Y N N -38.394 12.234 -21.527 -9.148 0.514 -1.230 CBJ POZ 36 POZ CBK CBK C 0 1 Y N N -43.271 9.025 -17.282 -3.039 1.059 -0.177 CBK POZ 37 POZ CBL CBL C 0 1 Y N N -45.208 7.425 -16.040 -0.302 0.679 -0.352 CBL POZ 38 POZ CBM CBM C 0 1 Y N N -47.470 4.648 -12.302 5.195 0.935 -0.042 CBM POZ 39 POZ CBN CBN C 0 1 Y N N -48.175 3.527 -9.914 7.932 0.553 -0.222 CBN POZ 40 POZ CBO CBO C 0 1 Y N N -38.398 11.942 -20.192 -9.470 0.229 0.083 CBO POZ 41 POZ CBP CBP C 0 1 N N N -49.294 3.493 -7.909 10.001 -0.701 0.166 CBP POZ 42 POZ CBQ CBQ C 0 1 N N S -49.777 1.726 -4.755 13.410 -0.683 1.105 CBQ POZ 43 POZ CBR CBR C 0 1 N N S -41.369 11.318 -19.294 -6.470 1.446 1.112 CBR POZ 44 POZ CBS CBS C 0 1 N N S -50.096 2.893 -5.658 12.410 -1.410 0.204 CBS POZ 45 POZ NBT NBT N 0 1 N N N -46.116 6.592 -15.516 1.081 0.487 -0.440 NBT POZ 46 POZ NBU NBU N 0 1 N N N -47.065 5.215 -13.408 3.812 1.128 0.046 NBU POZ 47 POZ NBV NBV N 0 1 Y N N -37.063 9.397 -19.617 -8.247 -2.320 0.637 NBV POZ 48 POZ NBW NBW N 0 1 N N N -48.470 2.969 -8.767 9.319 0.360 -0.310 NBW POZ 49 POZ NBX NBX N 0 1 N N N -49.290 2.721 -6.850 11.304 -0.508 -0.126 NBX POZ 50 POZ CBY CBY C 0 1 N N S -39.174 10.809 -19.643 -8.378 0.075 1.110 CBY POZ 51 POZ HAA HAA H 0 1 N N N -52.833 1.218 -6.765 12.644 -2.999 -2.845 HAA POZ 52 POZ HAAA HAAA H 0 0 N N N -51.120 1.051 -7.278 11.836 -3.565 -1.364 HAAA POZ 53 POZ HAAB HAAB H 0 0 N N N -51.588 0.694 -5.581 11.270 -2.086 -2.178 HAAB POZ 54 POZ HAB HAB H 0 1 N N N -48.381 2.774 -3.495 11.887 0.429 2.147 HAB POZ 55 POZ HABA HABA H 0 0 N N N -48.200 0.987 -3.490 12.322 -1.118 2.913 HABA POZ 56 POZ HABB HABB H 0 0 N N N -47.641 1.942 -4.904 13.422 0.276 3.034 HABB POZ 57 POZ HOAD HOAD H 0 0 N N N -50.672 0.478 -5.952 13.240 1.107 0.173 HOAD POZ 58 POZ HAG HAG H 0 1 N N N -36.359 14.321 -19.018 -12.835 0.146 -0.191 HAG POZ 59 POZ HAH HAH H 0 1 N N N -42.562 7.203 -18.094 -2.997 1.233 -2.312 HAH POZ 60 POZ HAI HAI H 0 1 N N N -44.221 10.663 -16.302 -2.779 0.847 1.938 HAI POZ 61 POZ HAJ HAJ H 0 1 N N N -44.255 5.806 -17.032 -0.564 0.891 -2.469 HAJ POZ 62 POZ HAK HAK H 0 1 N N N -45.943 9.261 -15.227 -0.346 0.510 1.785 HAK POZ 63 POZ HAL HAL H 0 1 N N N -45.668 3.516 -12.155 5.541 2.775 -1.088 HAL POZ 64 POZ HAM HAM H 0 1 N N N -49.304 5.737 -12.188 5.155 -0.947 0.984 HAM POZ 65 POZ HAN HAN H 0 1 N N N -46.308 2.497 -10.003 7.973 2.437 -1.242 HAN POZ 66 POZ HAO HAO H 0 1 N N N -49.960 4.701 -10.037 7.585 -1.294 0.810 HAO POZ 67 POZ HAQ HAQ H 0 1 N N N -34.152 8.398 -19.638 -8.879 -3.791 -2.166 HAQ POZ 68 POZ HAR HAR H 0 1 N N N -37.628 13.560 -23.003 -9.896 0.877 -3.200 HAR POZ 69 POZ HAS HAS H 0 1 N N N -37.655 9.316 -21.668 -6.566 -3.493 1.328 HAS POZ 70 POZ HAT HAT H 0 1 N N N -47.183 1.263 -8.620 9.969 2.161 -1.367 HAT POZ 71 POZ HAU HAU H 0 1 N N N -51.726 3.439 -6.939 13.986 -2.449 -0.834 HAU POZ 72 POZ HAUA HAUA H 0 0 N N N -52.192 3.083 -5.250 13.420 -0.971 -1.647 HAUA POZ 73 POZ HAV HAV H 0 1 N N N -42.081 9.545 -20.594 -7.052 2.570 2.901 HAV POZ 74 POZ HAVA HAVA H 0 0 N N N -41.159 9.017 -19.221 -6.618 0.856 3.218 HAVA POZ 75 POZ HAW HAW H 0 1 N N N -46.329 7.537 -13.644 1.188 -0.550 1.385 HAW POZ 76 POZ HAWA HAWA H 0 0 N N N -47.488 8.070 -14.904 1.530 1.194 1.488 HAWA POZ 77 POZ HAX HAX H 0 1 N N N -45.066 4.833 -15.993 1.584 2.524 -0.567 HAX POZ 78 POZ HAXA HAXA H 0 0 N N N -44.682 5.548 -14.385 1.279 1.724 -2.128 HAXA POZ 79 POZ HAY HAY H 0 1 N N N -48.674 6.590 -13.274 3.615 -0.109 1.734 HAY POZ 80 POZ HAYA HAYA H 0 0 N N N -48.560 5.751 -14.814 3.310 -0.909 0.173 HAYA POZ 81 POZ HAZ HAZ H 0 1 N N N -47.262 4.065 -15.165 3.364 0.421 -1.882 HAZ POZ 82 POZ HAZA HAZA H 0 0 N N N -46.016 3.499 -14.041 3.706 2.165 -1.779 HAZA POZ 83 POZ HBA HBA H 0 1 N N N -39.476 9.198 -21.057 -9.020 0.674 3.110 HBA POZ 84 POZ HBAA HBAA H 0 0 N N N -40.129 10.745 -21.585 -9.147 1.971 1.875 HBAA POZ 85 POZ HBB HBB H 0 1 N N N -42.431 11.662 -17.439 -4.768 0.252 1.679 HBB POZ 86 POZ HBBA HBBA H 0 0 N N N -43.461 11.095 -18.782 -4.516 2.008 1.824 HBBA POZ 87 POZ HBC HBC H 0 1 N N N -37.877 10.422 -18.026 -9.382 -1.492 2.195 HBC POZ 88 POZ HBCA HBCA H 0 0 N N N -38.828 8.989 -18.635 -7.619 -1.443 2.436 HBCA POZ 89 POZ HBJ HBJ H 0 1 N N N -38.965 11.641 -22.226 -8.113 0.612 -1.523 HBJ POZ 90 POZ HBQ HBQ H 0 1 N N N -50.510 1.680 -3.936 14.233 -1.354 1.351 HBQ POZ 91 POZ HBR HBR H 0 1 N N N -41.584 12.251 -19.836 -6.678 2.350 0.539 HBR POZ 92 POZ HBS HBS H 0 1 N N N -49.907 3.853 -5.156 12.022 -2.286 0.725 HBS POZ 93 # 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 POZ CAA CAU SING N N 1 POZ CAA HAA SING N N 2 POZ CAA HAAA SING N N 3 POZ CAA HAAB SING N N 4 POZ CBQ CAB SING N N 5 POZ CAB HAB SING N N 6 POZ CAB HABA SING N N 7 POZ CAB HABB SING N N 8 POZ OAC CBP DOUB N N 9 POZ OAD CBQ SING N N 10 POZ OAD HOAD SING N N 11 POZ FAE CBI SING N N 12 POZ CAP FAF SING N N 13 POZ CBI CAG DOUB Y N 14 POZ CAG CAP SING Y N 15 POZ CAG HAG SING N N 16 POZ CAH CBK DOUB Y N 17 POZ CAH CAJ SING Y N 18 POZ CAH HAH SING N N 19 POZ CBK CAI SING Y N 20 POZ CAI CAK DOUB Y N 21 POZ CAI HAI SING N N 22 POZ CAJ CBL DOUB Y N 23 POZ CAJ HAJ SING N N 24 POZ CBL CAK SING Y N 25 POZ CAK HAK SING N N 26 POZ CBM CAL DOUB Y N 27 POZ CAL CAN SING Y N 28 POZ CAL HAL SING N N 29 POZ CBM CAM SING Y N 30 POZ CAM CAO DOUB Y N 31 POZ CAM HAM SING N N 32 POZ CAN CBN DOUB Y N 33 POZ CAN HAN SING N N 34 POZ CAO CBN SING Y N 35 POZ CAO HAO SING N N 36 POZ CBO CAP DOUB Y N 37 POZ NBD CAQ SING Y N 38 POZ CAQ NBE DOUB Y N 39 POZ CAQ HAQ SING N N 40 POZ CAR CBJ DOUB Y N 41 POZ CAR CBI SING Y N 42 POZ CAR HAR SING N N 43 POZ NBD CAS DOUB Y N 44 POZ CAS NBV SING Y N 45 POZ CAS HAS SING N N 46 POZ NBW CAT SING N N 47 POZ CAT NBF DOUB N N 48 POZ CAT HAT SING N N 49 POZ CAU CBS SING N N 50 POZ CAU HAU SING N N 51 POZ CAU HAUA SING N N 52 POZ CBA CAV SING N N 53 POZ CAV CBR SING N N 54 POZ CAV HAV SING N N 55 POZ CAV HAVA SING N N 56 POZ NBT CAW SING N N 57 POZ CAW CAY SING N N 58 POZ CAW HAW SING N N 59 POZ CAW HAWA SING N N 60 POZ NBT CAX SING N N 61 POZ CAX CAZ SING N N 62 POZ CAX HAX SING N N 63 POZ CAX HAXA SING N N 64 POZ CAY NBU SING N N 65 POZ CAY HAY SING N N 66 POZ CAY HAYA SING N N 67 POZ CAZ NBU SING N N 68 POZ CAZ HAZ SING N N 69 POZ CAZ HAZA SING N N 70 POZ CBA CBY SING N N 71 POZ CBA HBA SING N N 72 POZ CBA HBAA SING N N 73 POZ CBR CBB SING N N 74 POZ CBB OBG SING N N 75 POZ CBB HBB SING N N 76 POZ CBB HBBA SING N N 77 POZ CBY CBC SING N N 78 POZ NBV CBC SING N N 79 POZ CBC HBC SING N N 80 POZ CBC HBCA SING N N 81 POZ NBV NBE SING Y N 82 POZ NBF NBX SING N N 83 POZ OBG CBK SING N N 84 POZ CBY OBH SING N N 85 POZ CBR OBH SING N N 86 POZ CBJ CBO SING Y N 87 POZ CBJ HBJ SING N N 88 POZ CBL NBT SING N N 89 POZ NBU CBM SING N N 90 POZ CBN NBW SING N N 91 POZ CBO CBY SING N N 92 POZ NBW CBP SING N N 93 POZ CBP NBX SING N N 94 POZ CBS CBQ SING N N 95 POZ CBQ HBQ SING N N 96 POZ CBR HBR SING N N 97 POZ NBX CBS SING N N 98 POZ CBS HBS SING N N 99 # 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 POZ SMILES ACDLabs 11.02 "O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC4OC(c3ccc(F)cc3F)(CC4)Cn5ncnc5)cc6)CC7)C(CC)C(O)C" POZ SMILES_CANONICAL CACTVS 3.352 "CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CC[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4" POZ SMILES CACTVS 3.352 "CC[CH]([CH](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CC[C](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4" POZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@@H]5CC[C@@](O5)(Cn6cncn6)c7ccc(cc7F)F" POZ SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C(C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5CCC(O5)(Cn6cncn6)c7ccc(cc7F)F" POZ InChI InChI 1.03 ;InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)30-7-5-28(6-8-30)43-16-18-44(19-17-43)29-9-11-31(12-10-29)50-21-32-14-15-37(51-32,22-45-24-40-23-41-45)33-13-4-27(38)20-34(33)39/h4-13,20,23-26,32,35,48H,3,14-19,21-22H2,1-2H3/t26-,32-,35-,37+/m0/s1 ; POZ InChIKey InChI 1.03 IEAWASLYDSYMSP-OLBKAPGZSA-N # 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 POZ "SYSTEMATIC NAME" ACDLabs 11.02 "2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol" POZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[4-[4-[4-[[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-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 POZ "Create component" 2009-09-30 RCSB POZ "Modify aromatic_flag" 2011-06-04 RCSB POZ "Modify descriptor" 2011-06-04 RCSB #