data_C60
# 
_chem_comp.id                                    C60 
_chem_comp.name                                  "[[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H61 N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        727.997 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C60 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RNE 
_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 
C60 CS1  CS1  C 0 1 N N N 9.116  16.098 59.050 3.899  1.883  -5.656 CS1  C60 1   
C60 CS2  CS2  C 0 1 N N N 7.853  16.915 59.370 4.433  2.896  -6.670 CS2  C60 2   
C60 CS3  CS3  C 0 1 N N N 8.799  15.025 57.991 4.215  2.365  -4.238 CS3  C60 3   
C60 CS4  CS4  C 0 1 N N N 10.273 16.941 58.504 4.562  0.525  -5.892 CS4  C60 4   
C60 SS   SS   S 0 1 N N N 9.708  15.380 60.489 2.102  1.721  -5.852 SS   C60 5   
C60 OS1  OS1  O 0 1 N N N 10.936 14.729 60.154 1.826  1.141  -7.119 OS1  C60 6   
C60 OS2  OS2  O 0 1 N N N 8.840  14.420 60.977 1.486  2.950  -5.493 OS2  C60 7   
C60 CNF  CNF  C 0 1 N N N 9.884  16.533 61.709 1.772  0.495  -4.556 CNF  C60 8   
C60 CAF  CAF  C 0 1 N N S 10.565 15.819 62.858 0.263  0.273  -4.438 CAF  C60 9   
C60 CBF  CBF  C 0 1 N N N 11.231 16.838 63.681 -0.263 -0.350 -5.732 CBF  C60 10  
C60 C1F  C1F  C 0 1 Y N N 12.395 17.470 62.991 -1.762 -0.488 -5.649 C1F  C60 11  
C60 C2F  C2F  C 0 1 Y N N 12.162 18.686 62.428 -2.571 0.602  -5.907 C2F  C60 12  
C60 C3F  C3F  C 0 1 Y N N 13.206 19.351 61.775 -3.946 0.475  -5.831 C3F  C60 13  
C60 C4F  C4F  C 0 1 Y N N 14.505 18.794 61.726 -4.510 -0.741 -5.497 C4F  C60 14  
C60 C5F  C5F  C 0 1 Y N N 14.764 17.573 62.319 -3.701 -1.831 -5.239 C5F  C60 15  
C60 C6F  C6F  C 0 1 Y N N 13.701 16.905 62.972 -2.326 -1.706 -5.320 C6F  C60 16  
C60 CF   CF   C 0 1 N N N 9.600  15.369 63.863 -0.018 -0.653 -3.283 CF   C60 17  
C60 OF   OF   O 0 1 N N N 8.678  16.096 64.125 -0.326 -1.807 -3.493 OF   C60 18  
C60 NH   NH   N 0 1 N N N 9.913  14.245 64.443 0.071  -0.198 -2.017 NH   C60 19  
C60 CAH  CAH  C 0 1 N N S 9.107  13.687 65.446 -0.202 -1.099 -0.895 CAH  C60 20  
C60 CBH  CBH  C 0 1 N N N 8.177  12.568 64.911 1.093  -1.790 -0.467 CBH  C60 21  
C60 C1H  C1H  C 0 1 Y N N 6.877  12.233 65.682 1.645  -2.583 -1.624 C1H  C60 22  
C60 N1H  N1H  N 0 1 Y N N 6.775  11.214 66.656 2.519  -2.135 -2.577 N1H  C60 23  
C60 C2H  C2H  C 0 1 Y N N 5.648  12.774 65.560 1.377  -3.870 -1.915 C2H  C60 24  
C60 N2H  N2H  N 0 1 Y N N 4.815  12.109 66.448 2.063  -4.196 -3.021 N2H  C60 25  
C60 C3H  C3H  C 0 1 Y N N 5.521  11.189 67.086 2.751  -3.163 -3.421 C3H  C60 26  
C60 CH   CH   C 0 1 N N N 10.084 13.145 66.460 -0.754 -0.306 0.261  CH   C60 27  
C60 OH   OH   O 0 1 N N N 10.722 12.098 66.291 -0.903 0.892  0.158  OH   C60 28  
C60 NC   NC   N 0 1 N N N 10.134 13.892 67.544 -1.081 -0.930 1.411  NC   C60 29  
C60 CAC  CAC  C 0 1 N N S 10.958 13.605 68.702 -1.514 -0.147 2.571  CAC  C60 30  
C60 CBC  CBC  C 0 1 N N N 11.565 14.866 69.241 -3.019 -0.334 2.779  CBC  C60 31  
C60 C1C  C1C  C 0 1 N N N 12.319 15.498 68.117 -3.776 0.270  1.595  C1C  C60 32  
C60 C2C  C2C  C 0 1 N N N 13.170 16.664 68.605 -5.267 -0.045 1.729  C2C  C60 33  
C60 C3C  C3C  C 0 1 N N N 13.801 17.294 67.362 -6.025 0.559  0.545  C3C  C60 34  
C60 C4C  C4C  C 0 1 N N N 14.818 16.316 66.763 -5.823 2.076  0.531  C4C  C60 35  
C60 C5C  C5C  C 0 1 N N N 14.245 14.907 66.554 -4.332 2.391  0.397  C5C  C60 36  
C60 C6C  C6C  C 0 1 N N N 13.246 14.423 67.639 -3.574 1.786  1.581  C6C  C60 37  
C60 CC   CC   C 0 1 N N N 10.273 12.904 69.888 -0.776 -0.617 3.798  CC   C60 38  
C60 OC   OC   O 0 1 N N N 9.396  13.758 70.619 -0.416 -1.767 3.883  OC   C60 39  
C60 CNV  CNV  C 0 1 N N N 9.599  11.604 69.490 -0.485 0.348  4.918  CNV  C60 40  
C60 CAV  CAV  C 0 1 N N S 9.490  10.697 70.693 0.387  -0.339 5.970  CAV  C60 41  
C60 CBV  CBV  C 0 1 N N N 8.354  9.678  70.537 1.759  -0.650 5.369  CBV  C60 42  
C60 C1V  C1V  C 0 1 N N N 8.671  8.512  71.391 2.456  0.655  4.984  C1V  C60 43  
C60 C2V  C2V  C 0 1 N N N 7.038  10.174 71.090 2.609  -1.397 6.399  C2V  C60 44  
C60 CV   CV   C 0 1 N N N 10.783 9.961  70.965 0.554  0.573  7.158  CV   C60 45  
C60 OV   OV   O 0 1 N N N 11.502 9.609  70.040 0.342  1.761  7.044  OV   C60 46  
C60 NT   NT   N 0 1 N N N 10.978 9.727  72.260 0.938  0.067  8.347  NT   C60 47  
C60 C1T  C1T  C 0 1 N N N 12.011 8.991  72.911 1.156  0.961  9.486  C1T  C60 48  
C60 C2T  C2T  C 0 1 N N N 13.371 9.501  72.668 1.583  0.140  10.705 C2T  C60 49  
C60 C3T  C3T  C 0 1 N N N 14.255 8.575  73.482 1.811  1.074  11.895 C3T  C60 50  
C60 C4T  C4T  C 0 1 N N N 15.690 8.754  72.961 2.237  0.252  13.113 C4T  C60 51  
C60 HS21 1HS2 H 0 0 N N N 8.082  17.691 60.136 5.512  2.993  -6.552 HS21 C60 52  
C60 HS22 2HS2 H 0 0 N N N 7.398  17.356 58.452 4.208  2.552  -7.680 HS22 C60 53  
C60 HS23 3HS2 H 0 0 N N N 7.001  16.263 59.677 3.961  3.863  -6.501 HS23 C60 54  
C60 HS31 1HS3 H 0 0 N N N 9.714  14.432 57.759 3.743  3.333  -4.070 HS31 C60 55  
C60 HS32 2HS3 H 0 0 N N N 7.947  14.373 58.298 3.835  1.644  -3.516 HS32 C60 56  
C60 HS33 3HS3 H 0 0 N N N 8.344  15.466 57.073 5.295  2.462  -4.121 HS33 C60 57  
C60 HS41 1HS4 H 0 0 N N N 11.188 16.348 58.272 4.336  0.182  -6.902 HS41 C60 58  
C60 HS42 2HS4 H 0 0 N N N 9.946  17.526 57.612 5.641  0.622  -5.775 HS42 C60 59  
C60 HS43 3HS4 H 0 0 N N N 10.512 17.778 59.200 4.181  -0.196 -5.170 HS43 C60 60  
C60 HNF1 1HNF H 0 0 N N N 10.417 17.454 61.377 2.162  0.857  -3.605 HNF1 C60 61  
C60 HNF2 2HNF H 0 0 N N N 8.927  17.027 61.996 2.259  -0.445 -4.814 HNF2 C60 62  
C60 HAF  HAF  H 0 1 N N N 11.182 15.011 62.398 -0.232 1.228  -4.266 HAF  C60 63  
C60 HBF1 1HBF H 0 0 N N N 10.504 17.610 64.026 -0.003 0.289  -6.575 HBF1 C60 64  
C60 HBF2 2HBF H 0 0 N N N 11.532 16.418 64.669 0.184  -1.333 -5.870 HBF2 C60 65  
C60 H2F  H2F  H 0 1 N N N 11.151 19.122 62.499 -2.130 1.552  -6.168 H2F  C60 66  
C60 H3F  H3F  H 0 1 N N N 13.003 20.322 61.294 -4.579 1.327  -6.032 H3F  C60 67  
C60 H4F  H4F  H 0 1 N N N 15.329 19.320 61.216 -5.584 -0.840 -5.437 H4F  C60 68  
C60 H5F  H5F  H 0 1 N N N 15.780 17.147 62.272 -4.142 -2.782 -4.978 H5F  C60 69  
C60 H6F  H6F  H 0 1 N N N 13.891 15.938 63.468 -1.694 -2.557 -5.119 H6F  C60 70  
C60 HNH  HNH  H 0 1 N N N 10.775 13.808 64.117 0.317  0.724  -1.849 HNH  C60 71  
C60 HAH  HAH  H 0 1 N N N 8.414  14.447 65.877 -0.930 -1.850 -1.201 HAH  C60 72  
C60 HBH1 1HBH H 0 0 N N N 7.915  12.796 63.851 1.822  -1.039 -0.161 HBH1 C60 73  
C60 HBH2 2HBH H 0 0 N N N 8.773  11.633 64.792 0.889  -2.460 0.367  HBH2 C60 74  
C60 HNH1 1HNH H 0 0 N N N 7.502  10.586 66.999 2.901  -1.245 -2.635 HNH1 C60 75  
C60 H2H  H2H  H 0 1 N N N 5.378  13.594 64.873 0.720  -4.523 -1.360 H2H  C60 76  
C60 H3H  H3H  H 0 1 N N N 5.125  10.506 67.857 3.399  -3.134 -4.285 H3H  C60 77  
C60 HNC  HNC  H 0 1 N N N 9.523  14.707 67.485 -1.030 -1.897 1.469  HNC  C60 78  
C60 HAC  HAC  H 0 1 N N N 11.707 12.887 68.293 -1.300 0.906  2.399  HAC  C60 79  
C60 HBC1 1HBC H 0 0 N N N 10.817 15.549 69.707 -3.246 -1.398 2.851  HBC1 C60 80  
C60 HBC2 2HBC H 0 0 N N N 12.189 14.699 70.149 -3.323 0.165  3.698  HBC2 C60 81  
C60 H1C  H1C  H 0 1 N N N 11.623 15.886 67.337 -3.397 -0.155 0.666  H1C  C60 82  
C60 H2C1 1H2C H 0 0 N N N 12.602 17.393 69.229 -5.411 -1.125 1.739  H2C1 C60 83  
C60 H2C2 2H2C H 0 0 N N N 13.917 16.370 69.378 -5.646 0.380  2.658  H2C2 C60 84  
C60 H3C1 1H3C H 0 0 N N N 13.037 17.619 66.617 -5.646 0.134  -0.383 H3C1 C60 85  
C60 H3C2 2H3C H 0 0 N N N 14.248 18.292 67.574 -7.087 0.335  0.640  H3C2 C60 86  
C60 H4C1 1H4C H 0 0 N N N 15.244 16.717 65.813 -6.363 2.506  -0.311 H4C1 C60 87  
C60 H4C2 2H4C H 0 0 N N N 15.746 16.280 67.379 -6.202 2.501  1.460  H4C2 C60 88  
C60 H5C1 1H5C H 0 0 N N N 13.777 14.831 65.544 -3.953 1.965  -0.531 H5C1 C60 89  
C60 H5C2 2H5C H 0 0 N N N 15.074 14.170 66.443 -4.188 3.471  0.387  H5C2 C60 90  
C60 H6C1 1H6C H 0 0 N N N 13.787 13.958 68.495 -3.954 2.211  2.510  H6C1 C60 91  
C60 H6C2 2H6C H 0 0 N N N 12.672 13.536 67.280 -2.512 2.011  1.486  H6C2 C60 92  
C60 HNV1 1HNV H 0 0 N N N 8.610  11.775 69.002 -1.422 0.667  5.375  HNV1 C60 93  
C60 HNV2 2HNV H 0 0 N N N 10.115 11.107 68.635 0.039  1.217  4.521  HNV2 C60 94  
C60 HAV  HAV  H 0 1 N N N 9.264  11.361 71.559 -0.089 -1.266 6.288  HAV  C60 95  
C60 HBV  HBV  H 0 1 N N N 8.266  9.464  69.446 1.635  -1.271 4.482  HBV  C60 96  
C60 H1V1 1H1V H 0 0 N N N 7.845  7.771  71.277 3.472  0.441  4.652  H1V1 C60 97  
C60 H1V2 2H1V H 0 0 N N N 9.674  8.077  71.174 1.904  1.137  4.178  H1V2 C60 98  
C60 H1V3 3H1V H 0 0 N N N 8.857  8.792  72.453 2.489  1.318  5.849  H1V3 C60 99  
C60 H2V1 1H2V H 0 0 N N N 6.212  9.433  70.976 2.866  -0.723 7.216  H2V1 C60 100 
C60 H2V2 2H2V H 0 0 N N N 7.146  10.490 72.153 2.044  -2.243 6.792  H2V2 C60 101 
C60 H2V3 3H2V H 0 0 N N N 6.759  11.153 70.636 3.521  -1.758 5.925  H2V3 C60 102 
C60 HNT  HNT  H 0 1 N N N 10.247 10.164 72.821 1.070  -0.887 8.448  HNT  C60 103 
C60 H1T1 1H1T H 0 0 N N N 11.810 8.926  74.006 0.232  1.494  9.713  H1T1 C60 104 
C60 H1T2 2H1T H 0 0 N N N 11.947 7.911  72.640 1.938  1.680  9.240  H1T2 C60 105 
C60 H2T1 1H2T H 0 0 N N N 13.649 9.573  71.590 2.507  -0.391 10.478 H2T1 C60 106 
C60 H2T2 2H2T H 0 0 N N N 13.504 10.583 72.898 0.801  -0.577 10.951 H2T2 C60 107 
C60 H3T1 1H3T H 0 0 N N N 14.164 8.736  74.581 0.887  1.606  12.121 H3T1 C60 108 
C60 H3T2 2H3T H 0 0 N N N 13.911 7.514  73.465 2.593  1.792  11.649 H3T2 C60 109 
C60 H4T1 1H4T H 0 0 N N N 16.339 8.073  73.559 2.400  0.917  13.961 H4T1 C60 110 
C60 H4T2 2H4T H 0 0 N N N 15.780 8.592  71.861 1.455  -0.465 13.359 H4T2 C60 111 
C60 H4T3 3H4T H 0 0 N N N 16.033 9.814  72.977 3.161  -0.279 12.887 H4T3 C60 112 
# 
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 
C60 CS1 CS2  SING N N 1   
C60 CS1 CS3  SING N N 2   
C60 CS1 CS4  SING N N 3   
C60 CS1 SS   SING N N 4   
C60 CS2 HS21 SING N N 5   
C60 CS2 HS22 SING N N 6   
C60 CS2 HS23 SING N N 7   
C60 CS3 HS31 SING N N 8   
C60 CS3 HS32 SING N N 9   
C60 CS3 HS33 SING N N 10  
C60 CS4 HS41 SING N N 11  
C60 CS4 HS42 SING N N 12  
C60 CS4 HS43 SING N N 13  
C60 SS  OS1  DOUB N N 14  
C60 SS  OS2  DOUB N N 15  
C60 SS  CNF  SING N N 16  
C60 CNF CAF  SING N N 17  
C60 CNF HNF1 SING N N 18  
C60 CNF HNF2 SING N N 19  
C60 CAF CBF  SING N N 20  
C60 CAF CF   SING N N 21  
C60 CAF HAF  SING N N 22  
C60 CBF C1F  SING N N 23  
C60 CBF HBF1 SING N N 24  
C60 CBF HBF2 SING N N 25  
C60 C1F C2F  DOUB Y N 26  
C60 C1F C6F  SING Y N 27  
C60 C2F C3F  SING Y N 28  
C60 C2F H2F  SING N N 29  
C60 C3F C4F  DOUB Y N 30  
C60 C3F H3F  SING N N 31  
C60 C4F C5F  SING Y N 32  
C60 C4F H4F  SING N N 33  
C60 C5F C6F  DOUB Y N 34  
C60 C5F H5F  SING N N 35  
C60 C6F H6F  SING N N 36  
C60 CF  OF   DOUB N N 37  
C60 CF  NH   SING N N 38  
C60 NH  CAH  SING N N 39  
C60 NH  HNH  SING N N 40  
C60 CAH CBH  SING N N 41  
C60 CAH CH   SING N N 42  
C60 CAH HAH  SING N N 43  
C60 CBH C1H  SING N N 44  
C60 CBH HBH1 SING N N 45  
C60 CBH HBH2 SING N N 46  
C60 C1H N1H  SING Y N 47  
C60 C1H C2H  DOUB Y N 48  
C60 N1H C3H  SING Y N 49  
C60 N1H HNH1 SING N N 50  
C60 C2H N2H  SING Y N 51  
C60 C2H H2H  SING N N 52  
C60 N2H C3H  DOUB Y N 53  
C60 C3H H3H  SING N N 54  
C60 CH  OH   DOUB N N 55  
C60 CH  NC   SING N N 56  
C60 NC  CAC  SING N N 57  
C60 NC  HNC  SING N N 58  
C60 CAC CBC  SING N N 59  
C60 CAC CC   SING N N 60  
C60 CAC HAC  SING N N 61  
C60 CBC C1C  SING N N 62  
C60 CBC HBC1 SING N N 63  
C60 CBC HBC2 SING N N 64  
C60 C1C C2C  SING N N 65  
C60 C1C C6C  SING N N 66  
C60 C1C H1C  SING N N 67  
C60 C2C C3C  SING N N 68  
C60 C2C H2C1 SING N N 69  
C60 C2C H2C2 SING N N 70  
C60 C3C C4C  SING N N 71  
C60 C3C H3C1 SING N N 72  
C60 C3C H3C2 SING N N 73  
C60 C4C C5C  SING N N 74  
C60 C4C H4C1 SING N N 75  
C60 C4C H4C2 SING N N 76  
C60 C5C C6C  SING N N 77  
C60 C5C H5C1 SING N N 78  
C60 C5C H5C2 SING N N 79  
C60 C6C H6C1 SING N N 80  
C60 C6C H6C2 SING N N 81  
C60 CC  OC   DOUB N N 82  
C60 CC  CNV  SING N N 83  
C60 CNV CAV  SING N N 84  
C60 CNV HNV1 SING N N 85  
C60 CNV HNV2 SING N N 86  
C60 CAV CBV  SING N N 87  
C60 CAV CV   SING N N 88  
C60 CAV HAV  SING N N 89  
C60 CBV C1V  SING N N 90  
C60 CBV C2V  SING N N 91  
C60 CBV HBV  SING N N 92  
C60 C1V H1V1 SING N N 93  
C60 C1V H1V2 SING N N 94  
C60 C1V H1V3 SING N N 95  
C60 C2V H2V1 SING N N 96  
C60 C2V H2V2 SING N N 97  
C60 C2V H2V3 SING N N 98  
C60 CV  OV   DOUB N N 99  
C60 CV  NT   SING N N 100 
C60 NT  C1T  SING N N 101 
C60 NT  HNT  SING N N 102 
C60 C1T C2T  SING N N 103 
C60 C1T H1T1 SING N N 104 
C60 C1T H1T2 SING N N 105 
C60 C2T C3T  SING N N 106 
C60 C2T H2T1 SING N N 107 
C60 C2T H2T2 SING N N 108 
C60 C3T C4T  SING N N 109 
C60 C3T H3T1 SING N N 110 
C60 C3T H3T2 SING N N 111 
C60 C4T H4T1 SING N N 112 
C60 C4T H4T2 SING N N 113 
C60 C4T H4T3 SING N N 114 
# 
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 
C60 SMILES           ACDLabs              10.04 O=C(NCCCC)C(C(C)C)CC(=O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)Cc2cncn2)CC3CCCCC3 
C60 InChI            InChI                1.02b 
;InChI=1/C39H61N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-34H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+/m1/s1/f/h41-44H
;
C60 InChIKey         InChI                1.02b AZRPRQTZEDQUGX-ZQNZLCQBDH 
C60 SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)[C@@H](CC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C 
C60 SMILES           CACTVS               3.341 CCCCNC(=O)[CH](CC(=O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C 
C60 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)[C@@H](CC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc3ccccc3)CS(=O)(=O)C(C)(C)C)C(C)C 
C60 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)C(CC(=O)C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)CS(=O)(=O)C(C)(C)C)C(C)C 
# 
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 
C60 "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,4S)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-5-methyl-2-oxohexyl]-L-histidinamide                            
C60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,5S)-N-butyl-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-phenyl-propanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-oxo-2-propan-2-yl-hexanamide 
# 
