data_CY6
# 
_chem_comp.id                                    CY6 
_chem_comp.name                                  N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H42 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-14 
_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                        558.666 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CY6 
_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        2ALV 
_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 
CY6 C5   C5   C 0 1 N N N 73.376 47.714 18.433 -8.420 -0.585 -4.414 C5   CY6 1  
CY6 C6   C6   C 0 1 Y N N 72.893 46.299 18.605 -7.469 -0.606 -3.246 C6   CY6 2  
CY6 O7   O7   O 0 1 Y N N 71.959 45.824 17.767 -6.571 -1.560 -2.963 O7   CY6 3  
CY6 N8   N8   N 0 1 Y N N 71.708 44.482 18.177 -5.941 -1.302 -1.963 N8   CY6 4  
CY6 C9   C9   C 0 1 Y N N 72.486 44.290 19.181 -6.324 -0.166 -1.436 C9   CY6 5  
CY6 C10  C10  C 0 1 Y N N 73.304 45.457 19.521 -7.354 0.335  -2.280 C10  CY6 6  
CY6 C11  C11  C 0 1 N N N 72.594 43.047 19.954 -5.789 0.473  -0.209 C11  CY6 7  
CY6 O12  O12  O 0 1 N N N 73.091 42.080 19.314 -6.236 1.539  0.166  O12  CY6 8  
CY6 N13  N13  N 0 1 N N N 72.227 42.939 21.272 -4.805 -0.128 0.490  N13  CY6 9  
CY6 C14  C14  C 0 1 N N S 72.326 41.774 22.182 -4.276 0.503  1.701  C14  CY6 10 
CY6 C15  C15  C 0 1 N N N 72.133 42.143 23.753 -5.155 0.128  2.897  C15  CY6 11 
CY6 C16  C16  C 0 1 N N N 72.290 40.962 24.778 -4.698 0.910  4.130  C16  CY6 12 
CY6 C17  C17  C 0 1 N N N 70.736 42.815 24.019 -6.613 0.471  2.586  C17  CY6 13 
CY6 C18  C18  C 0 1 N N N 71.359 40.649 21.702 -2.868 0.024  1.943  C18  CY6 14 
CY6 O19  O19  O 0 1 N N N 70.125 40.839 21.547 -2.648 -0.797 2.801  O19  CY6 15 
CY6 C20  C20  C 0 1 N N N 72.013 39.283 21.487 -1.734 0.571  1.114  C20  CY6 16 
CY6 C21  C21  C 0 1 N N R 71.141 38.020 21.092 -0.445 -0.178 1.458  C21  CY6 17 
CY6 C22  C22  C 0 1 N N N 72.139 36.810 20.916 -0.580 -1.645 1.042  C22  CY6 18 
CY6 C23  C23  C 0 1 N N N 73.063 37.040 19.734 0.629  -2.413 1.508  C23  CY6 19 
CY6 C24  C24  C 0 1 N N N 74.102 36.098 19.379 1.439  -2.954 0.632  C24  CY6 20 
CY6 C25  C25  C 0 1 N N N 74.674 36.115 18.000 1.260  -2.669 -0.836 C25  CY6 21 
CY6 C26  C26  C 0 1 N N N 74.640 35.110 20.392 2.550  -3.862 1.094  C26  CY6 22 
CY6 C29  C29  C 0 1 N N N 70.214 37.799 22.319 0.711  0.448  0.721  C29  CY6 23 
CY6 O30  O30  O 0 1 N N N 70.708 38.051 23.497 0.507  1.131  -0.260 O30  CY6 24 
CY6 N31  N31  N 0 1 N N N 68.919 37.377 22.192 1.973  0.249  1.153  N31  CY6 25 
CY6 C32  C32  C 0 1 N N S 68.100 37.211 23.398 3.101  0.785  0.388  C32  CY6 26 
CY6 C33  C33  C 0 1 N N N 67.573 35.869 23.853 4.332  -0.040 0.663  C33  CY6 27 
CY6 C34  C34  C 0 1 N N N 68.844 35.026 24.270 4.948  -0.669 -0.335 C34  CY6 28 
CY6 C35  C35  C 0 1 N N N 68.547 33.649 24.904 6.147  -1.475 -0.067 C35  CY6 29 
CY6 O36  O36  O 0 1 N N N 67.364 33.281 25.088 6.577  -1.566 1.066  O36  CY6 30 
CY6 O37  O37  O 0 1 N N N 69.525 32.760 25.330 6.771  -2.112 -1.078 O37  CY6 31 
CY6 C38  C38  C 0 1 N N N 70.368 33.085 26.474 7.956  -2.907 -0.814 C38  CY6 32 
CY6 C39  C39  C 0 1 N N N 69.823 32.505 27.809 8.464  -3.517 -2.122 C39  CY6 33 
CY6 C40  C40  C 0 1 N N N 66.898 38.228 23.380 3.357  2.235  0.805  C40  CY6 34 
CY6 C41  C41  C 0 1 N N S 66.922 39.359 24.447 4.454  2.834  -0.077 C41  CY6 35 
CY6 C42  C42  C 0 1 N N N 67.180 39.033 25.945 4.839  4.246  0.422  C42  CY6 36 
CY6 C43  C43  C 0 1 N N N 66.770 40.370 26.624 5.107  4.987  -0.907 C43  CY6 37 
CY6 N44  N44  N 0 1 N N N 65.608 40.710 25.796 4.313  4.279  -1.918 N44  CY6 38 
CY6 C45  C45  C 0 1 N N N 65.654 40.151 24.564 3.938  3.061  -1.481 C45  CY6 39 
CY6 O46  O46  O 0 1 N N N 64.813 40.257 23.638 3.281  2.266  -2.120 O46  CY6 40 
CY6 H51  1H5  H 0 1 N N N 72.643 48.282 17.842 -7.947 -0.086 -5.260 H51  CY6 41 
CY6 H52  2H5  H 0 1 N N N 74.344 47.710 17.911 -8.677 -1.607 -4.693 H52  CY6 42 
CY6 H53  3H5  H 0 1 N N N 73.494 48.184 19.420 -9.326 -0.046 -4.136 H53  CY6 43 
CY6 H10  H10  H 0 1 N N N 74.037 45.586 20.304 -7.915 1.252  -2.175 H10  CY6 44 
CY6 H13  H13  H 0 1 N N N 71.836 43.766 21.677 -4.448 -0.979 0.190  H13  CY6 45 
CY6 H14  H14  H 0 1 N N N 73.359 41.400 22.125 -4.276 1.586  1.577  H14  CY6 46 
CY6 H15  H15  H 0 1 N N N 72.971 42.833 23.935 -5.066 -0.941 3.091  H15  CY6 47 
CY6 H161 1H16 H 0 0 N N N 71.433 40.959 25.467 -4.847 1.976  3.960  H161 CY6 48 
CY6 H162 2H16 H 0 0 N N N 73.220 41.094 25.350 -5.281 0.596  4.996  H162 CY6 49 
CY6 H163 3H16 H 0 0 N N N 72.327 40.006 24.234 -3.642 0.716  4.314  H163 CY6 50 
CY6 H171 1H17 H 0 0 N N N 69.937 42.159 23.643 -6.938 -0.086 1.707  H171 CY6 51 
CY6 H172 2H17 H 0 0 N N N 70.690 43.784 23.500 -7.238 0.204  3.438  H172 CY6 52 
CY6 H173 3H17 H 0 0 N N N 70.604 42.972 25.100 -6.701 1.540  2.391  H173 CY6 53 
CY6 H201 1H20 H 0 0 N N N 72.391 39.025 22.487 -1.606 1.632  1.329  H201 CY6 54 
CY6 H202 2H20 H 0 0 N N N 72.733 39.420 20.667 -1.960 0.438  0.056  H202 CY6 55 
CY6 H21  H21  H 0 1 N N N 70.557 38.132 20.167 -0.266 -0.121 2.531  H21  CY6 56 
CY6 H221 1H22 H 0 0 N N N 71.556 35.895 20.735 -1.477 -2.069 1.493  H221 CY6 57 
CY6 H222 2H22 H 0 0 N N N 72.744 36.708 21.829 -0.655 -1.709 -0.044 H222 CY6 58 
CY6 H23  H23  H 0 1 N N N 72.941 37.934 19.140 0.828  -2.518 2.565  H23  CY6 59 
CY6 H251 1H25 H 0 0 N N N 75.297 35.221 17.851 0.477  -1.923 -0.969 H251 CY6 60 
CY6 H252 2H25 H 0 0 N N N 75.289 37.017 17.870 2.196  -2.291 -1.250 H252 CY6 61 
CY6 H253 3H25 H 0 0 N N N 73.857 36.119 17.264 0.979  -3.587 -1.353 H253 CY6 62 
CY6 H261 1H26 H 0 0 N N N 73.931 35.019 21.228 2.521  -3.948 2.180  H261 CY6 63 
CY6 H262 2H26 H 0 0 N N N 75.610 35.465 20.771 2.422  -4.849 0.648  H262 CY6 64 
CY6 H263 3H26 H 0 0 N N N 74.770 34.128 19.914 3.510  -3.447 0.788  H263 CY6 65 
CY6 H31  H31  H 0 1 N N N 68.535 37.184 21.289 2.133  -0.249 1.969  H31  CY6 66 
CY6 H32  H32  H 0 1 N N N 68.882 37.393 24.150 2.870  0.749  -0.676 H32  CY6 67 
CY6 H33  H33  H 0 1 N N N 66.541 35.552 23.886 4.714  -0.122 1.670  H33  CY6 68 
CY6 H34  H34  H 0 1 N N N 69.851 35.388 24.122 4.566  -0.588 -1.342 H34  CY6 69 
CY6 H381 1H38 H 0 0 N N N 70.389 34.180 26.571 7.710  -3.705 -0.112 H381 CY6 70 
CY6 H382 2H38 H 0 0 N N N 71.369 32.665 26.297 8.732  -2.273 -0.384 H382 CY6 71 
CY6 H391 1H39 H 0 0 N N N 68.853 32.969 28.041 9.353  -4.115 -1.923 H391 CY6 72 
CY6 H392 2H39 H 0 0 N N N 70.536 32.718 28.619 7.688  -4.152 -2.551 H392 CY6 73 
CY6 H393 3H39 H 0 0 N N N 69.694 31.417 27.711 8.710  -2.720 -2.823 H393 CY6 74 
CY6 H401 1H40 H 0 0 N N N 66.004 37.629 23.609 2.440  2.814  0.689  H401 CY6 75 
CY6 H402 2H40 H 0 0 N N N 66.900 38.714 22.393 3.674  2.263  1.848  H402 CY6 76 
CY6 H41  H41  H 0 1 N N N 67.790 39.869 24.003 5.328  2.183  -0.093 H41  CY6 77 
CY6 H421 1H42 H 0 0 N N N 68.212 38.719 26.163 4.014  4.706  0.966  H421 CY6 78 
CY6 H422 2H42 H 0 0 N N N 66.576 38.184 26.297 5.738  4.210  1.036  H422 CY6 79 
CY6 H431 1H43 H 0 0 N N N 67.558 41.136 26.659 4.782  6.025  -0.832 H431 CY6 80 
CY6 H432 2H43 H 0 0 N N N 66.520 40.253 27.689 6.166  4.940  -1.159 H432 CY6 81 
CY6 H44  H44  H 0 1 N N N 64.859 41.294 26.109 4.088  4.641  -2.789 H44  CY6 82 
# 
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 
CY6 C5  C6   SING N N 1  
CY6 C5  H51  SING N N 2  
CY6 C5  H52  SING N N 3  
CY6 C5  H53  SING N N 4  
CY6 C6  O7   SING Y N 5  
CY6 C6  C10  DOUB Y N 6  
CY6 O7  N8   SING Y N 7  
CY6 N8  C9   DOUB Y N 8  
CY6 C9  C10  SING Y N 9  
CY6 C9  C11  SING N N 10 
CY6 C10 H10  SING N N 11 
CY6 C11 O12  DOUB N N 12 
CY6 C11 N13  SING N N 13 
CY6 N13 C14  SING N N 14 
CY6 N13 H13  SING N N 15 
CY6 C14 C15  SING N N 16 
CY6 C14 C18  SING N N 17 
CY6 C14 H14  SING N N 18 
CY6 C15 C16  SING N N 19 
CY6 C15 C17  SING N N 20 
CY6 C15 H15  SING N N 21 
CY6 C16 H161 SING N N 22 
CY6 C16 H162 SING N N 23 
CY6 C16 H163 SING N N 24 
CY6 C17 H171 SING N N 25 
CY6 C17 H172 SING N N 26 
CY6 C17 H173 SING N N 27 
CY6 C18 O19  DOUB N N 28 
CY6 C18 C20  SING N N 29 
CY6 C20 C21  SING N N 30 
CY6 C20 H201 SING N N 31 
CY6 C20 H202 SING N N 32 
CY6 C21 C22  SING N N 33 
CY6 C21 C29  SING N N 34 
CY6 C21 H21  SING N N 35 
CY6 C22 C23  SING N N 36 
CY6 C22 H221 SING N N 37 
CY6 C22 H222 SING N N 38 
CY6 C23 C24  DOUB N N 39 
CY6 C23 H23  SING N N 40 
CY6 C24 C25  SING N N 41 
CY6 C24 C26  SING N N 42 
CY6 C25 H251 SING N N 43 
CY6 C25 H252 SING N N 44 
CY6 C25 H253 SING N N 45 
CY6 C26 H261 SING N N 46 
CY6 C26 H262 SING N N 47 
CY6 C26 H263 SING N N 48 
CY6 C29 O30  DOUB N N 49 
CY6 C29 N31  SING N N 50 
CY6 N31 C32  SING N N 51 
CY6 N31 H31  SING N N 52 
CY6 C32 C33  SING N N 53 
CY6 C32 C40  SING N N 54 
CY6 C32 H32  SING N N 55 
CY6 C33 C34  DOUB N E 56 
CY6 C33 H33  SING N N 57 
CY6 C34 C35  SING N N 58 
CY6 C34 H34  SING N N 59 
CY6 C35 O36  DOUB N N 60 
CY6 C35 O37  SING N N 61 
CY6 O37 C38  SING N N 62 
CY6 C38 C39  SING N N 63 
CY6 C38 H381 SING N N 64 
CY6 C38 H382 SING N N 65 
CY6 C39 H391 SING N N 66 
CY6 C39 H392 SING N N 67 
CY6 C39 H393 SING N N 68 
CY6 C40 C41  SING N N 69 
CY6 C40 H401 SING N N 70 
CY6 C40 H402 SING N N 71 
CY6 C41 C42  SING N N 72 
CY6 C41 C45  SING N N 73 
CY6 C41 H41  SING N N 74 
CY6 C42 C43  SING N N 75 
CY6 C42 H421 SING N N 76 
CY6 C42 H422 SING N N 77 
CY6 C43 N44  SING N N 78 
CY6 C43 H431 SING N N 79 
CY6 C43 H432 SING N N 80 
CY6 N44 C45  SING N N 81 
CY6 N44 H44  SING N N 82 
CY6 C45 O46  DOUB N N 83 
# 
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 
CY6 SMILES           ACDLabs              10.04 O=C(NC(C(=O)CC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)C\C=C(/C)C)C(C)C)c2noc(c2)C 
CY6 InChI            InChI                1.02b 
InChI=1/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1/f/h30-32H 
CY6 InChIKey         InChI                1.02b CSNQHKJCKPMZCY-UUSUJJDXDZ 
CY6 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C 
CY6 SMILES           CACTVS               3.341 CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)c2cc(C)on2)C(C)C 
CY6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)c2cc(on2)C 
CY6 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)c2cc(on2)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 
CY6 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate" 
CY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-4-oxo-heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate"   
# 
