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 
# 
