data_C7L # _chem_comp.id C7L _chem_comp.name "(3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H43 N3 O9 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 621.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7L _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 5AH9 _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 C7L CAB CAB C 0 1 N N N 3.979 24.114 4.416 8.425 4.748 -0.410 CAB C7L 1 C7L CAC CAC C 0 1 N N N 14.057 22.757 7.841 -5.591 -3.297 -2.506 CAC C7L 2 C7L CAD CAD C 0 1 N N N 16.402 22.079 8.389 -4.577 -2.928 -0.253 CAD C7L 3 C7L OAE OAE O 0 1 N N N 10.257 23.703 6.527 1.912 -1.829 1.208 OAE C7L 4 C7L OAF OAF O 0 1 N N N 12.535 20.651 3.664 -4.957 1.275 -2.714 OAF C7L 5 C7L OAG OAG O 0 1 N N N 13.130 19.390 5.750 -3.643 2.170 -0.785 OAG C7L 6 C7L OAH OAH O 0 1 N N N 14.092 25.052 3.831 -1.207 1.150 -1.154 OAH C7L 7 C7L CAK CAK C 0 1 Y N N 7.771 22.984 2.358 2.314 -0.648 4.575 CAK C7L 8 C7L CAL CAL C 0 1 Y N N 8.359 24.158 1.895 2.721 0.216 3.576 CAL C7L 9 C7L CAM CAM C 0 1 Y N N 8.534 22.027 3.019 1.028 -1.157 4.567 CAM C7L 10 C7L CAN CAN C 0 1 Y N N 9.713 24.381 2.105 1.844 0.572 2.569 CAN C7L 11 C7L CAO CAO C 0 1 Y N N 9.906 22.220 3.154 0.150 -0.800 3.560 CAO C7L 12 C7L CAP CAP C 0 1 Y N N 14.978 19.595 2.361 -5.879 1.545 0.961 CAP C7L 13 C7L CAQ CAQ C 0 1 Y N N 15.961 18.921 1.655 -7.007 1.499 1.756 CAQ C7L 14 C7L CAR CAR C 0 1 Y N N 15.769 18.522 4.337 -7.139 0.687 -0.888 CAR C7L 15 C7L CAS CAS C 0 1 N N N 4.159 26.254 3.464 6.304 3.632 -0.440 CAS C7L 16 C7L CAT CAT C 0 1 N N N 5.330 26.674 4.354 5.583 2.412 -1.017 CAT C7L 17 C7L CAU CAU C 0 1 N N N 7.840 26.850 4.368 6.293 -0.490 -2.231 CAU C7L 18 C7L CAV CAV C 0 1 N N N 9.043 26.970 8.166 4.500 -3.176 -0.352 CAV C7L 19 C7L CAW CAW C 0 1 N N N 11.850 23.642 2.954 -0.400 0.454 1.465 CAW C7L 20 C7L CAX CAX C 0 1 N N N 15.413 21.471 6.163 -4.061 -1.358 -2.127 CAX C7L 21 C7L CAY CAY C 0 1 N N N 14.464 22.687 4.276 -2.727 -0.450 -0.169 CAY C7L 22 C7L NAZ NAZ N 0 1 N N N 17.847 17.422 1.831 -9.352 0.998 2.028 NAZ C7L 23 C7L NBB NBB N 0 1 N N N 11.488 24.861 5.043 1.059 -0.428 -0.289 NBB C7L 24 C7L OBC OBC O 0 1 N N N 3.309 25.355 4.183 7.659 3.643 -0.894 OBC C7L 25 C7L OBD OBD O 0 1 N N N 5.915 25.509 4.939 6.168 1.219 -0.489 OBD C7L 26 C7L OBE OBE O 0 1 N N N 7.853 28.036 5.189 6.282 -1.928 -2.112 OBE C7L 27 C7L OBF OBF O 0 1 N N N 8.647 28.118 7.379 5.917 -3.453 -0.371 OBF C7L 28 C7L OBG OBG O 0 1 N N N 9.794 25.884 6.203 3.316 -1.018 -0.307 OBG C7L 29 C7L CBI CBI C 0 1 N N N 10.505 24.764 5.944 2.090 -1.117 0.239 CBI C7L 30 C7L CBJ CBJ C 0 1 Y N N 10.478 23.431 2.775 0.558 0.064 2.562 CBJ C7L 31 C7L CBK CBK C 0 1 Y N N 14.932 19.453 3.736 -5.944 1.140 -0.359 CBK C7L 32 C7L CBM CBM C 0 1 Y N N 16.838 18.158 2.297 -8.209 1.045 1.228 CBM C7L 33 C7L CBN CBN C 0 1 Y N N 16.714 17.923 3.609 -8.271 0.638 -0.099 CBN C7L 34 C7L CBO CBO C 0 1 N N N 15.462 22.538 7.267 -5.142 -2.239 -1.496 CBO C7L 35 C7L CBP CBP C 0 1 N N R 13.676 23.941 4.637 -1.333 -0.216 -0.754 CBP C7L 36 C7L CBQ CBQ C 0 1 N N S 12.179 23.708 4.453 -0.276 -0.536 0.305 CBQ C7L 37 C7L CBR CBR C 0 1 N N R 7.302 25.713 5.218 5.564 0.015 -0.966 CBR C7L 38 C7L CBS CBS C 0 1 N N R 8.810 25.799 7.234 4.379 -1.788 0.314 CBS C7L 39 C7L NBT NBT N 0 1 N N N 14.232 21.666 5.305 -3.734 -0.259 -1.216 NBT C7L 40 C7L CBU CBU C 0 1 N N R 7.519 27.702 6.570 6.549 -2.205 -0.722 CBU C7L 41 C7L CBV CBV C 0 1 N N S 7.463 26.179 6.661 5.748 -1.124 0.058 CBV C7L 42 C7L SBW SBW S 0 1 N N N 13.661 20.284 4.631 -4.502 1.200 -1.370 SBW C7L 43 C7L HAB HAB H 0 1 N N N 3.313 23.435 4.969 7.968 5.680 -0.742 HAB C7L 44 C7L HABA HABA H 0 0 N N N 4.250 23.657 3.453 8.451 4.723 0.679 HABA C7L 45 C7L HABB HABB H 0 0 N N N 4.890 24.294 5.006 9.441 4.683 -0.799 HABB C7L 46 C7L HAC HAC H 0 1 N N N 13.380 23.086 7.039 -6.361 -3.924 -2.057 HAC C7L 47 C7L HACA HACA H 0 0 N N N 13.686 21.815 8.270 -5.994 -2.806 -3.392 HACA C7L 48 C7L HACB HACB H 0 0 N N N 14.098 23.527 8.626 -4.739 -3.914 -2.789 HACB C7L 49 C7L HAD HAD H 0 1 N N N 17.411 21.921 7.981 -3.645 -3.432 -0.509 HAD C7L 50 C7L HADA HADA H 0 0 N N N 16.440 22.849 9.173 -4.387 -2.184 0.520 HADA C7L 51 C7L HADB HADB H 0 0 N N N 16.028 21.138 8.818 -5.296 -3.660 0.116 HADB C7L 52 C7L HOAH HOAH H 0 0 N N N 13.591 25.823 4.070 -1.324 1.784 -0.433 HOAH C7L 53 C7L HAK HAK H 0 1 N N N 6.716 22.815 2.203 3.001 -0.930 5.359 HAK C7L 54 C7L HAL HAL H 0 1 N N N 7.763 24.893 1.374 3.726 0.613 3.583 HAL C7L 55 C7L HAM HAM H 0 1 N N N 8.066 21.142 3.424 0.710 -1.832 5.347 HAM C7L 56 C7L HAN HAN H 0 1 N N N 10.172 25.291 1.749 2.162 1.247 1.789 HAN C7L 57 C7L HAO HAO H 0 1 N N N 10.526 21.431 3.553 -0.854 -1.197 3.554 HAO C7L 58 C7L HAP HAP H 0 1 N N N 14.262 20.219 1.848 -4.945 1.902 1.370 HAP C7L 59 C7L HAQ HAQ H 0 1 N N N 16.014 19.016 0.581 -6.956 1.815 2.787 HAQ C7L 60 C7L HAR HAR H 0 1 N N N 15.656 18.285 5.385 -7.187 0.372 -1.920 HAR C7L 61 C7L HAS HAS H 0 1 N N N 3.585 27.145 3.170 5.802 4.541 -0.772 HAS C7L 62 C7L HASA HASA H 0 0 N N N 4.544 25.753 2.564 6.286 3.584 0.649 HASA C7L 63 C7L HAT HAT H 0 1 N N N 6.083 27.199 3.748 4.528 2.451 -0.744 HAT C7L 64 C7L HATA HATA H 0 0 N N N 4.967 27.342 5.149 5.678 2.413 -2.102 HATA C7L 65 C7L HAU HAU H 0 1 N N N 7.191 27.005 3.494 7.318 -0.119 -2.252 HAU C7L 66 C7L HAUA HAUA H 0 0 N N N 8.860 26.616 4.030 5.757 -0.179 -3.128 HAUA C7L 67 C7L HAV HAV H 0 1 N N N 10.103 27.038 8.453 4.105 -3.146 -1.367 HAV C7L 68 C7L HAVA HAVA H 0 0 N N N 8.423 26.881 9.070 3.975 -3.928 0.238 HAVA C7L 69 C7L HAW HAW H 0 1 N N N 12.409 22.814 2.494 -1.419 0.437 1.850 HAW C7L 70 C7L HAWA HAWA H 0 0 N N N 12.139 24.589 2.475 -0.160 1.457 1.113 HAWA C7L 71 C7L HAX HAX H 0 1 N N N 16.322 21.545 5.548 -3.168 -1.955 -2.312 HAX C7L 72 C7L HAXA HAXA H 0 0 N N N 15.363 20.474 6.626 -4.428 -0.952 -3.070 HAXA C7L 73 C7L HAY HAY H 0 1 N N N 14.129 22.309 3.299 -2.794 -1.467 0.217 HAY C7L 74 C7L HAYA HAYA H 0 0 N N N 15.537 22.926 4.228 -2.906 0.259 0.640 HAYA C7L 75 C7L HNAZ HNAZ H 0 0 N N N 18.310 16.969 2.593 -9.308 1.282 2.955 HNAZ C7L 76 C7L HNAA HNAA H 0 0 N N N 17.493 16.732 1.200 -10.191 0.680 1.658 HNAA C7L 77 C7L HNBB HNBB H 0 0 N N N 11.770 25.776 4.753 1.201 0.140 -1.063 HNBB C7L 78 C7L HBN HBN H 0 1 N N N 17.393 17.234 4.089 -9.204 0.285 -0.513 HBN C7L 79 C7L HBO HBO H 0 1 N N N 15.834 23.483 6.844 -5.994 -1.621 -1.214 HBO C7L 80 C7L HBP HBP H 0 1 N N N 13.860 24.169 5.697 -1.189 -0.863 -1.619 HBP C7L 81 C7L HBQ HBQ H 0 1 N N N 11.877 22.772 4.947 -0.428 -1.550 0.675 HBQ C7L 82 C7L HBR HBR H 0 1 N N N 7.888 24.798 5.047 4.507 0.177 -1.175 HBR C7L 83 C7L HBS HBS H 0 1 N N N 8.791 24.834 7.761 4.198 -1.893 1.384 HBS C7L 84 C7L HBU HBU H 0 1 N N N 6.573 28.159 6.896 7.615 -2.198 -0.492 HBU C7L 85 C7L HBV HBV H 0 1 N N N 6.633 25.838 7.297 6.237 -0.794 0.975 HBV C7L 86 # 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 C7L CAB OBC SING N N 1 C7L CAC CBO SING N N 2 C7L CAD CBO SING N N 3 C7L OAE CBI DOUB N N 4 C7L OAF SBW DOUB N N 5 C7L OAG SBW DOUB N N 6 C7L OAH CBP SING N N 7 C7L CAK CAL DOUB Y N 8 C7L CAK CAM SING Y N 9 C7L CAL CAN SING Y N 10 C7L CAM CAO DOUB Y N 11 C7L CAN CBJ DOUB Y N 12 C7L CAO CBJ SING Y N 13 C7L CAP CAQ DOUB Y N 14 C7L CAP CBK SING Y N 15 C7L CAQ CBM SING Y N 16 C7L CAR CBK DOUB Y N 17 C7L CAR CBN SING Y N 18 C7L CAS CAT SING N N 19 C7L CAS OBC SING N N 20 C7L CAT OBD SING N N 21 C7L CAU OBE SING N N 22 C7L CAU CBR SING N N 23 C7L CAV OBF SING N N 24 C7L CAV CBS SING N N 25 C7L CAW CBJ SING N N 26 C7L CAW CBQ SING N N 27 C7L CAX CBO SING N N 28 C7L CAX NBT SING N N 29 C7L CAY CBP SING N N 30 C7L CAY NBT SING N N 31 C7L NAZ CBM SING N N 32 C7L NBB CBI SING N N 33 C7L NBB CBQ SING N N 34 C7L OBD CBR SING N N 35 C7L OBE CBU SING N N 36 C7L OBF CBU SING N N 37 C7L OBG CBI SING N N 38 C7L OBG CBS SING N N 39 C7L CBK SBW SING N N 40 C7L CBM CBN DOUB Y N 41 C7L CBP CBQ SING N N 42 C7L CBR CBV SING N N 43 C7L CBS CBV SING N N 44 C7L NBT SBW SING N N 45 C7L CBU CBV SING N N 46 C7L CAB HAB SING N N 47 C7L CAB HABA SING N N 48 C7L CAB HABB SING N N 49 C7L CAC HAC SING N N 50 C7L CAC HACA SING N N 51 C7L CAC HACB SING N N 52 C7L CAD HAD SING N N 53 C7L CAD HADA SING N N 54 C7L CAD HADB SING N N 55 C7L OAH HOAH SING N N 56 C7L CAK HAK SING N N 57 C7L CAL HAL SING N N 58 C7L CAM HAM SING N N 59 C7L CAN HAN SING N N 60 C7L CAO HAO SING N N 61 C7L CAP HAP SING N N 62 C7L CAQ HAQ SING N N 63 C7L CAR HAR SING N N 64 C7L CAS HAS SING N N 65 C7L CAS HASA SING N N 66 C7L CAT HAT SING N N 67 C7L CAT HATA SING N N 68 C7L CAU HAU SING N N 69 C7L CAU HAUA SING N N 70 C7L CAV HAV SING N N 71 C7L CAV HAVA SING N N 72 C7L CAW HAW SING N N 73 C7L CAW HAWA SING N N 74 C7L CAX HAX SING N N 75 C7L CAX HAXA SING N N 76 C7L CAY HAY SING N N 77 C7L CAY HAYA SING N N 78 C7L NAZ HNAZ SING N N 79 C7L NAZ HNAA SING N N 80 C7L NBB HNBB SING N N 81 C7L CBN HBN SING N N 82 C7L CBO HBO SING N N 83 C7L CBP HBP SING N N 84 C7L CBQ HBQ SING N N 85 C7L CBR HBR SING N N 86 C7L CBS HBS SING N N 87 C7L CBU HBU SING N N 88 C7L CBV HBV SING N N 89 # 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 C7L SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2C3C(OCCOC)COC3OC2)Cc4ccccc4" C7L InChI InChI 1.03 "InChI=1S/C30H43N3O9S/c1-20(2)16-33(43(36,37)23-11-9-22(31)10-12-23)17-25(34)24(15-21-7-5-4-6-8-21)32-30(35)42-27-19-41-29-28(27)26(18-40-29)39-14-13-38-3/h4-12,20,24-29,34H,13-19,31H2,1-3H3,(H,32,35)/t24-,25+,26-,27-,28-,29+/m0/s1" C7L InChIKey InChI 1.03 HVEXFKWATSITDD-IAGKRMBSSA-N C7L SMILES_CANONICAL CACTVS 3.385 "COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[C@H]12" C7L SMILES CACTVS 3.385 "COCCO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[CH]12" C7L 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)OCCOC)O)S(=O)(=O)c4ccc(cc4)N" C7L SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCCOC)O)S(=O)(=O)c4ccc(cc4)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 C7L "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" C7L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R,3aS,4R,6aR)-3-(2-methoxyethoxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)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 C7L "Create component" 2015-02-05 EBI C7L "Initial release" 2015-05-06 RCSB #