data_C7U # _chem_comp.id C7U _chem_comp.name "(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 Cl N4 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-05 _chem_comp.pdbx_modified_date 2015-05-01 _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 637.144 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7U _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 5AH6 _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 C7U CBR CBR C 0 1 N N S 7.708 26.088 6.950 -5.902 1.530 0.851 CBR C7U 1 C7U CBM CBM C 0 1 N N R 7.532 25.538 5.545 -5.243 2.244 -0.345 CBM C7U 2 C7U CL CL CL 0 0 N N N 5.775 25.356 5.265 -6.434 2.468 -1.681 CL C7U 3 C7U CAS CAS C 0 1 N N N 8.043 26.625 4.603 -4.807 3.611 0.226 CAS C7U 4 C7U OBA OBA O 0 1 N N N 8.199 27.844 5.354 -4.636 3.382 1.639 OBA C7U 5 C7U CBQ CBQ C 0 1 N N S 7.810 27.596 6.753 -5.721 2.517 2.037 CBQ C7U 6 C7U OBB OBB O 0 1 N N N 8.851 28.036 7.675 -5.292 1.745 3.166 OBB C7U 7 C7U CAT CAT C 0 1 N N N 9.271 26.883 8.456 -5.213 0.355 2.816 CAT C7U 8 C7U CBO CBO C 0 1 N N R 9.057 25.706 7.536 -5.013 0.335 1.279 CBO C7U 9 C7U OBC OBC O 0 1 N N N 10.026 25.806 6.504 -3.623 0.565 0.929 OBC C7U 10 C7U CBE CBE C 0 1 N N N 10.683 24.668 6.160 -2.875 -0.520 0.654 CBE C7U 11 C7U OAD OAD O 0 1 N N N 10.439 23.586 6.711 -3.369 -1.628 0.704 OAD C7U 12 C7U NAZ NAZ N 0 1 N N N 11.578 24.773 5.171 -1.576 -0.376 0.322 NAZ C7U 13 C7U CBN CBN C 0 1 N N S 12.258 23.639 4.536 -0.762 -1.556 0.022 CBN C7U 14 C7U CAU CAU C 0 1 N N N 11.855 23.628 3.050 -0.943 -1.941 -1.448 CAU C7U 15 C7U CBF CBF C 0 1 Y N N 10.481 23.406 2.930 -2.368 -2.370 -1.682 CBF C7U 16 C7U CAN CAN C 0 1 Y N N 9.915 22.200 3.351 -3.320 -1.436 -2.049 CAN C7U 17 C7U CAL CAL C 0 1 Y N N 8.537 21.991 3.281 -4.627 -1.830 -2.264 CAL C7U 18 C7U CAK CAK C 0 1 Y N N 7.716 23.011 2.811 -4.983 -3.157 -2.113 CAK C7U 19 C7U CAM CAM C 0 1 Y N N 8.294 24.177 2.313 -4.032 -4.091 -1.747 CAM C7U 20 C7U CAO CAO C 0 1 Y N N 9.673 24.378 2.358 -2.723 -3.698 -1.536 CAO C7U 21 C7U CBL CBL C 0 1 N N R 13.762 23.876 4.699 0.711 -1.240 0.289 CBL C7U 22 C7U OAG OAG O 0 1 N N N 14.163 25.026 3.951 1.155 -0.233 -0.623 OAG C7U 23 C7U CAW CAW C 0 1 N N N 14.571 22.639 4.309 1.548 -2.507 0.095 CAW C7U 24 C7U NBP NBP N 0 1 N N N 14.345 21.590 5.308 2.935 -2.240 0.484 NBP C7U 25 C7U CAV CAV C 0 1 N N N 15.489 21.392 6.214 3.309 -2.224 1.900 CAV C7U 26 C7U CBK CBK C 0 1 N N N 15.499 22.460 7.318 3.655 -3.644 2.352 CBK C7U 27 C7U CAC CAC C 0 1 N N N 16.515 22.068 8.397 4.176 -3.608 3.790 CAC C7U 28 C7U CAB CAB C 0 1 N N N 14.107 22.578 7.954 2.403 -4.520 2.286 CAB C7U 29 C7U SBS SBS S 0 1 N N N 13.756 20.228 4.623 4.080 -1.956 -0.678 SBS C7U 30 C7U OAE OAE O 0 1 N N N 12.624 20.611 3.677 5.313 -2.422 -0.148 OAE C7U 31 C7U OAF OAF O 0 1 N N N 13.255 19.320 5.730 3.534 -2.426 -1.903 OAF C7U 32 C7U CBG CBG C 0 1 Y N N 15.009 19.409 3.698 4.237 -0.209 -0.841 CBG C7U 33 C7U CAR CAR C 0 1 Y N N 15.869 18.526 4.331 5.057 0.489 0.022 CAR C7U 34 C7U CBJ CBJ C 0 1 Y N N 16.847 17.940 3.648 5.182 1.863 -0.104 CBJ C7U 35 C7U OBD OBD O 0 1 Y N N 17.797 17.071 4.044 5.885 2.805 0.567 OBD C7U 36 C7U CBH CBH C 0 1 Y N N 18.514 16.759 2.967 5.627 4.000 0.008 CBH C7U 37 C7U NAY NAY N 0 1 N N N 19.647 16.064 2.973 6.164 5.197 0.422 NAY C7U 38 C7U CAA CAA C 0 1 N N N 20.014 15.405 4.235 5.806 6.438 -0.269 CAA C7U 39 C7U NAX NAX N 0 1 Y N N 18.145 17.543 1.958 4.791 3.858 -0.989 NAX C7U 40 C7U CBI CBI C 0 1 Y N N 17.073 18.236 2.361 4.474 2.539 -1.109 CBI C7U 41 C7U CAQ CAQ C 0 1 Y N N 16.264 19.063 1.701 3.649 1.821 -1.975 CAQ C7U 42 C7U CAP CAP C 0 1 Y N N 15.212 19.701 2.355 3.540 0.454 -1.839 CAP C7U 43 C7U HBR HBR H 0 1 N N N 6.874 25.812 7.612 -6.943 1.260 0.667 HBR C7U 44 C7U HBM HBM H 0 1 N N N 8.030 24.569 5.394 -4.378 1.681 -0.697 HBM C7U 45 C7U HBQ HBQ H 0 1 N N N 6.847 28.075 6.984 -6.633 3.079 2.240 HBQ C7U 46 C7U HBO HBO H 0 1 N N N 9.041 24.740 8.063 -5.376 -0.599 0.848 HBO C7U 47 C7U HAS1 HAS1 H 0 0 N N N 9.012 26.323 4.180 -3.867 3.928 -0.225 HAS1 C7U 48 C7U HAS2 HAS2 H 0 0 N N N 7.320 26.781 3.789 -5.582 4.359 0.054 HAS2 C7U 49 C7U HAT1 HAT1 H 0 0 N N N 10.331 26.969 8.737 -4.364 -0.113 3.313 HAT1 C7U 50 C7U HAT2 HAT2 H 0 0 N N N 8.658 26.784 9.364 -6.138 -0.156 3.083 HAT2 C7U 51 C7U HAZ HAZ H 0 1 N N N 11.799 25.691 4.841 -1.181 0.509 0.282 HAZ C7U 52 C7U HBN HBN H 0 1 N N N 11.971 22.689 5.011 -1.076 -2.385 0.656 HBN C7U 53 C7U HAU1 HAU1 H 0 0 N N N 12.108 24.598 2.596 -0.713 -1.082 -2.079 HAU1 C7U 54 C7U HAU2 HAU2 H 0 0 N N N 12.400 22.826 2.530 -0.271 -2.763 -1.694 HAU2 C7U 55 C7U HBL HBL H 0 1 N N N 13.950 24.068 5.766 0.827 -0.881 1.311 HBL C7U 56 C7U HAN HAN H 0 1 N N N 10.553 21.418 3.736 -3.042 -0.400 -2.167 HAN C7U 57 C7U HAO HAO H 0 1 N N N 10.107 25.280 1.952 -1.979 -4.428 -1.254 HAO C7U 58 C7U HAL HAL H 0 1 N N N 8.112 21.047 3.589 -5.371 -1.101 -2.550 HAL C7U 59 C7U HAK HAK H 0 1 N N N 6.642 22.900 2.832 -6.005 -3.465 -2.281 HAK C7U 60 C7U HAM HAM H 0 1 N N N 7.661 24.940 1.884 -4.310 -5.128 -1.629 HAM C7U 61 C7U HAG HAG H 0 1 N N N 15.097 25.164 4.058 1.147 -0.510 -1.550 HAG C7U 62 C7U HAW1 HAW1 H 0 0 N N N 14.247 22.283 3.320 1.144 -3.306 0.716 HAW1 C7U 63 C7U HAW2 HAW2 H 0 0 N N N 15.641 22.893 4.275 1.515 -2.807 -0.952 HAW2 C7U 64 C7U HAV1 HAV1 H 0 0 N N N 15.416 20.396 6.676 4.175 -1.576 2.040 HAV1 C7U 65 C7U HAV2 HAV2 H 0 0 N N N 16.423 21.461 5.637 2.474 -1.847 2.492 HAV2 C7U 66 C7U HBK HBK H 0 1 N N N 15.784 23.430 6.884 4.423 -4.056 1.698 HBK C7U 67 C7U HAC1 HAC1 H 0 0 N N N 16.523 22.832 9.188 3.409 -3.195 4.445 HAC1 C7U 68 C7U HAC2 HAC2 H 0 0 N N N 16.234 21.096 8.829 4.423 -4.620 4.113 HAC2 C7U 69 C7U HAC3 HAC3 H 0 0 N N N 17.517 21.994 7.948 5.069 -2.984 3.838 HAC3 C7U 70 C7U HAB1 HAB1 H 0 0 N N N 14.127 23.345 8.742 2.614 -5.490 2.736 HAB1 C7U 71 C7U HAB2 HAB2 H 0 0 N N N 13.375 22.863 7.184 1.591 -4.036 2.829 HAB2 C7U 72 C7U HAB3 HAB3 H 0 0 N N N 13.821 21.610 8.392 2.111 -4.658 1.244 HAB3 C7U 73 C7U HAR HAR H 0 1 N N N 15.744 18.313 5.382 5.599 -0.034 0.795 HAR C7U 74 C7U HAP HAP H 0 1 N N N 14.575 20.400 1.834 2.905 -0.103 -2.512 HAP C7U 75 C7U HAA1 HAA1 H 0 0 N N N 20.965 14.868 4.106 6.097 6.368 -1.317 HAA1 C7U 76 C7U HAA2 HAA2 H 0 0 N N N 20.125 16.162 5.025 4.730 6.595 -0.200 HAA2 C7U 77 C7U HAA3 HAA3 H 0 0 N N N 19.226 14.692 4.519 6.325 7.276 0.197 HAA3 C7U 78 C7U HAQ HAQ H 0 1 N N N 16.425 19.241 0.648 3.101 2.334 -2.752 HAQ C7U 79 C7U HAY HAY H 0 1 N N N 19.570 15.355 2.272 6.779 5.219 1.172 HAY C7U 80 # 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 C7U CBR CBM SING N N 1 C7U CBR CBQ SING N N 2 C7U CBR CBO SING N N 3 C7U CBM CL SING N N 4 C7U CBM CAS SING N N 5 C7U CAS OBA SING N N 6 C7U OBA CBQ SING N N 7 C7U CBQ OBB SING N N 8 C7U OBB CAT SING N N 9 C7U CAT CBO SING N N 10 C7U CBO OBC SING N N 11 C7U OBC CBE SING N N 12 C7U CBE OAD DOUB N N 13 C7U CBE NAZ SING N N 14 C7U NAZ CBN SING N N 15 C7U CBN CAU SING N N 16 C7U CBN CBL SING N N 17 C7U CAU CBF SING N N 18 C7U CBF CAN SING Y N 19 C7U CBF CAO DOUB Y N 20 C7U CAN CAL DOUB Y N 21 C7U CAL CAK SING Y N 22 C7U CAK CAM DOUB Y N 23 C7U CAM CAO SING Y N 24 C7U CBL OAG SING N N 25 C7U CBL CAW SING N N 26 C7U CAW NBP SING N N 27 C7U NBP CAV SING N N 28 C7U NBP SBS SING N N 29 C7U CAV CBK SING N N 30 C7U CBK CAC SING N N 31 C7U CBK CAB SING N N 32 C7U SBS OAE DOUB N N 33 C7U SBS OAF DOUB N N 34 C7U SBS CBG SING N N 35 C7U CBG CAR SING Y N 36 C7U CBG CAP DOUB Y N 37 C7U CAR CBJ DOUB Y N 38 C7U CBJ OBD SING Y N 39 C7U CBJ CBI SING Y N 40 C7U OBD CBH SING Y N 41 C7U CBH NAY SING N N 42 C7U CBH NAX DOUB Y N 43 C7U NAY CAA SING N N 44 C7U NAX CBI SING Y N 45 C7U CBI CAQ DOUB Y N 46 C7U CAQ CAP SING Y N 47 C7U CBR HBR SING N N 48 C7U CBM HBM SING N N 49 C7U CBQ HBQ SING N N 50 C7U CBO HBO SING N N 51 C7U CAS HAS1 SING N N 52 C7U CAS HAS2 SING N N 53 C7U CAT HAT1 SING N N 54 C7U CAT HAT2 SING N N 55 C7U NAZ HAZ SING N N 56 C7U CBN HBN SING N N 57 C7U CAU HAU1 SING N N 58 C7U CAU HAU2 SING N N 59 C7U CBL HBL SING N N 60 C7U CAN HAN SING N N 61 C7U CAO HAO SING N N 62 C7U CAL HAL SING N N 63 C7U CAK HAK SING N N 64 C7U CAM HAM SING N N 65 C7U OAG HAG SING N N 66 C7U CAW HAW1 SING N N 67 C7U CAW HAW2 SING N N 68 C7U CAV HAV1 SING N N 69 C7U CAV HAV2 SING N N 70 C7U CBK HBK SING N N 71 C7U CAC HAC1 SING N N 72 C7U CAC HAC2 SING N N 73 C7U CAC HAC3 SING N N 74 C7U CAB HAB1 SING N N 75 C7U CAB HAB2 SING N N 76 C7U CAB HAB3 SING N N 77 C7U CAR HAR SING N N 78 C7U CAP HAP SING N N 79 C7U CAA HAA1 SING N N 80 C7U CAA HAA2 SING N N 81 C7U CAA HAA3 SING N N 82 C7U CAQ HAQ SING N N 83 C7U NAY HAY SING N N 84 # 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 C7U SMILES ACDLabs 12.01 "O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(Cl)COC4OC3)Cc5ccccc5" C7U InChI InChI 1.03 ;InChI=1S/C29H37ClN4O8S/c1-17(2)13-34(43(37,38)19-9-10-21-24(12-19)41-28(31-3)32-21)14-23(35)22(11-18-7-5-4-6-8-18)33-29(36)42-25-16-40-27-26(25)20(30)15-39-27/h4-10,12,17,20,22-23,25-27,35H,11,13-16H2,1-3H3,(H,31,32)(H,33,36)/t20-,22-,23+,25-,26-,27+/m0/s1 ; C7U InChIKey InChI 1.03 NMOHOBUCXYUGEV-UUVBTYKWSA-N C7U SMILES_CANONICAL CACTVS 3.385 "CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45" C7U SMILES CACTVS 3.385 "CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](Cl)[CH]45" C7U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC" C7U SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC" # 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 C7U "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" C7U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R,3aS,4R,6aS)-4-chloranyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7U "Create component" 2015-02-05 EBI C7U "Initial release" 2015-05-06 RCSB #