data_C1N
# 
_chem_comp.id                                    C1N 
_chem_comp.name                                  N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H40 F N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CBZ-LEU-LEU-TYR-CH2F 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-19 
_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                        557.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C1N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
C1N C1   C1   C 0 1 Y N N 37.506 -19.954 0.582  -11.479 -11.525 1.131  C1   C1N 1  
C1N C2   C2   C 0 1 Y N N 38.553 -19.004 0.386  -11.754 -12.634 0.331  C2   C1N 2  
C1N C3   C3   C 0 1 Y N N 38.350 -17.639 0.752  -11.649 -13.920 0.862  C3   C1N 3  
C1N C4   C4   C 0 1 Y N N 37.099 -17.231 1.314  -11.268 -14.096 2.193  C4   C1N 4  
C1N C5   C5   C 0 1 Y N N 36.048 -18.183 1.512  -10.992 -12.986 2.992  C5   C1N 5  
C1N C6   C6   C 0 1 Y N N 36.247 -19.551 1.147  -11.100 -11.708 2.456  C6   C1N 6  
C1N C7   C7   C 0 1 N N N 35.157 -20.620 1.328  -10.803 -10.514 3.315  C7   C1N 7  
C1N O8   O8   O 0 1 N N N 34.825 -20.757 2.745  -9.412  -10.192 3.205  O8   C1N 8  
C1N C9   C9   C 0 1 N N N 33.887 -21.710 3.018  -8.989  -9.119  3.937  C9   C1N 9  
C1N O10  O10  O 0 1 N N N 33.384 -22.388 2.129  -9.712  -8.440  4.659  O10  C1N 10 
C1N N11  N11  N 0 1 N N N 33.511 -21.943 4.302  -7.636  -8.920  3.739  N11  C1N 11 
C1N C12  C12  C 0 1 N N S 34.029 -21.186 5.484  -6.879  -7.869  4.367  C12  C1N 12 
C1N C13  C13  C 0 1 N N N 33.942 -18.708 6.693  -5.438  -7.230  6.425  C13  C1N 13 
C1N C14  C14  C 0 1 N N N 32.633 -18.421 7.498  -6.348  -6.035  6.721  C14  C1N 14 
C1N C15  C15  C 0 1 N N N 34.497 -17.329 6.239  -4.217  -6.764  5.630  C15  C1N 15 
C1N C16  C16  C 0 1 N N N 33.334 -22.001 6.778  -5.801  -7.439  3.377  C16  C1N 16 
C1N C17  C17  C 0 1 N N N 33.692 -19.615 5.410  -6.238  -8.322  5.685  C17  C1N 17 
C1N O18  O18  O 0 1 N N N 32.235 -21.517 6.686  -5.243  -8.224  2.613  O18  C1N 18 
C1N N19  N19  N 0 1 N N N 33.256 -23.353 6.884  -5.571  -6.068  3.412  N19  C1N 19 
C1N C20  C20  C 0 1 N N S 33.772 -23.936 8.162  -4.639  -5.397  2.544  C20  C1N 20 
C1N C21  C21  C 0 1 N N N 32.869 -25.082 8.756  -5.308  -4.877  1.265  C21  C1N 21 
C1N C22  C22  C 0 1 N N N 31.393 -24.798 9.254  -4.355  -4.175  0.276  C22  C1N 22 
C1N C23  C23  C 0 1 N N N 30.887 -23.335 9.124  -3.231  -5.134  -0.127 C23  C1N 23 
C1N C24  C24  C 0 1 N N N 30.371 -25.758 8.589  -3.755  -2.893  0.856  C24  C1N 24 
C1N C25  C25  C 0 1 N N N 35.181 -24.380 7.802  -4.042  -4.237  3.335  C25  C1N 25 
C1N N26  N26  N 0 1 N N N 36.123 -24.065 8.740  -2.691  -4.423  3.592  N26  C1N 26 
C1N C27  C27  C 0 1 N N S 37.510 -24.604 8.653  -1.897  -3.497  4.366  C27  C1N 27 
C1N C28  C28  C 0 1 N N N 38.547 -23.452 8.817  -1.836  -3.869  5.849  C28  C1N 28 
C1N O29  O29  O 0 1 N N N 35.438 -25.017 6.755  -4.709  -3.282  3.729  O29  C1N 29 
C1N C30  C30  C 0 1 N N N 37.655 -25.697 9.716  -0.500  -3.515  3.765  C30  C1N 30 
C1N O31  O31  O 0 1 N N N 38.644 -26.418 9.751  0.207   -4.523  3.765  O31  C1N 31 
C1N C32  C32  C 0 1 N N N 36.553 -25.941 10.685 -0.031  -2.238  3.117  C32  C1N 32 
C1N C33  C33  C 0 1 Y N N 38.481 -22.500 7.612  -1.009  -2.901  6.659  C33  C1N 33 
C1N C35  C35  C 0 1 Y N N 37.499 -21.462 7.549  0.348   -3.133  6.816  C35  C1N 34 
C1N C36  C36  C 0 1 Y N N 37.437 -20.600 6.420  1.113   -2.238  7.566  C36  C1N 35 
C1N C37  C37  C 0 1 Y N N 38.350 -20.763 5.343  0.510   -1.123  8.148  C37  C1N 36 
C1N C38  C38  C 0 1 Y N N 39.328 -21.788 5.405  -0.857  -0.903  7.981  C38  C1N 37 
C1N C39  C39  C 0 1 Y N N 39.392 -22.651 6.533  -1.622  -1.797  7.232  C39  C1N 38 
C1N O40  O40  O 0 1 N N N 38.304 -19.939 4.225  1.255   -0.251  8.880  O40  C1N 39 
C1N F1   F1   F 0 1 N N N ?      ?       ?      1.233   -2.368  2.631  F1   C1N 40 
C1N H1   H1   H 0 1 N N N 37.661 -20.986 0.303  -11.563 -10.527 0.708  H1   C1N 41 
C1N H2   H2   H 0 1 N N N 39.496 -19.317 -0.038 -12.051 -12.497 -0.704 H2   C1N 42 
C1N H3   H3   H 0 1 N N N 39.139 -16.916 0.605  -11.863 -14.784 0.240  H3   C1N 43 
C1N H4   H4   H 0 1 N N N 36.947 -16.198 1.591  -11.186 -15.097 2.606  H4   C1N 44 
C1N H5   H5   H 0 1 N N N 35.106 -17.868 1.937  -10.696 -13.133 4.027  H5   C1N 45 
C1N H71  1H7  H 0 1 N N N 35.528 -21.583 0.948  -11.396 -9.649  3.002  H71  C1N 46 
C1N H72  2H7  H 0 1 N N N 34.257 -20.321 0.771  -11.041 -10.723 4.364  H72  C1N 47 
C1N H11  H11  H 0 1 N N N 32.844 -22.669 4.469  -7.146  -9.555  3.113  H11  C1N 48 
C1N H12  H12  H 0 1 N N N 35.126 -21.170 5.558  -7.566  -7.031  4.525  H12  C1N 49 
C1N H13  H13  H 0 1 N N N 34.644 -19.259 7.336  -5.091  -7.628  7.386  H13  C1N 50 
C1N H141 1H14 H 0 0 N N N 31.914 -19.237 7.331  -5.807  -5.264  7.281  H141 C1N 51 
C1N H142 2H14 H 0 0 N N N 32.195 -17.471 7.159  -7.209  -6.341  7.324  H142 C1N 52 
C1N H143 3H14 H 0 0 N N N 32.869 -18.354 8.570  -6.724  -5.582  5.797  H143 C1N 53 
C1N H151 1H15 H 0 0 N N N 35.011 -17.441 5.273  -4.502  -6.417  4.631  H151 C1N 54 
C1N H152 2H15 H 0 0 N N N 35.207 -16.954 6.991  -3.713  -5.938  6.143  H152 C1N 55 
C1N H153 3H15 H 0 0 N N N 33.666 -16.616 6.132  -3.484  -7.568  5.517  H153 C1N 56 
C1N H171 1H17 H 0 0 N N N 32.602 -19.581 5.265  -5.570  -9.171  5.482  H171 C1N 57 
C1N H172 2H17 H 0 0 N N N 34.322 -19.200 4.609  -7.018  -8.710  6.354  H172 C1N 58 
C1N H19  H19  H 0 1 N N N 32.878 -23.923 6.154  -6.093  -5.499  4.077  H19  C1N 59 
C1N H20  H20  H 0 1 N N N 33.762 -23.208 8.987  -3.843  -6.113  2.315  H20  C1N 60 
C1N H211 1H21 H 0 0 N N N 33.393 -25.349 9.685  -6.106  -4.175  1.542  H211 C1N 61 
C1N H212 2H21 H 0 0 N N N 32.773 -25.829 7.955  -5.807  -5.710  0.751  H212 C1N 62 
C1N H22  H22  H 0 1 N N N 31.461 -24.986 10.336 -4.909  -3.914  -0.634 H22  C1N 63 
C1N H231 1H23 H 0 0 N N N 31.282 -22.892 8.198  -2.565  -4.666  -0.860 H231 C1N 64 
C1N H232 2H23 H 0 0 N N N 31.233 -22.749 9.988  -3.640  -6.042  -0.582 H232 C1N 65 
C1N H233 3H23 H 0 0 N N N 29.787 -23.328 9.093  -2.629  -5.428  0.739  H233 C1N 66 
C1N H241 1H24 H 0 0 N N N 30.055 -25.343 7.620  -3.244  -3.088  1.805  H241 C1N 67 
C1N H242 2H24 H 0 0 N N N 29.494 -25.870 9.244  -3.026  -2.458  0.163  H242 C1N 68 
C1N H243 3H24 H 0 0 N N N 30.839 -26.741 8.432  -4.525  -2.136  1.031  H243 C1N 69 
C1N H26  H26  H 0 1 N N N 35.878 -23.462 9.499  -2.226  -5.252  3.232  H26  C1N 70 
C1N H27  H27  H 0 1 N N N 37.706 -25.049 7.666  -2.337  -2.506  4.214  H27  C1N 71 
C1N H281 1H28 H 0 0 N N N 39.557 -23.884 8.877  -1.441  -4.887  5.973  H281 C1N 72 
C1N H282 2H28 H 0 0 N N N 38.321 -22.890 9.735  -2.849  -3.899  6.273  H282 C1N 73 
C1N H321 1H32 H 0 0 N N N 36.898 -25.678 11.696 -0.026  -1.431  3.854  H321 C1N 74 
C1N H322 2H32 H 0 0 N N N 36.267 -27.003 10.649 -0.688  -1.984  2.282  H322 C1N 75 
C1N H35  H35  H 0 1 N N N 36.801 -21.332 8.363  0.827   -3.998  6.366  H35  C1N 76 
C1N H36  H36  H 0 1 N N N 36.693 -19.818 6.381  2.177   -2.416  7.692  H36  C1N 77 
C1N H38  H38  H 0 1 N N N 40.027 -21.914 4.592  -1.333  -0.036  8.433  H38  C1N 78 
C1N H39  H39  H 0 1 N N N 40.140 -23.429 6.570  -2.687  -1.618  7.107  H39  C1N 79 
C1N H40  H40  H 0 1 N N N 37.399 -19.751 4.007  2.104   -0.655  9.122  H40  C1N 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 
C1N C1  C2   DOUB Y N 1  
C1N C1  C6   SING Y N 2  
C1N C1  H1   SING N N 3  
C1N C2  C3   SING Y N 4  
C1N C2  H2   SING N N 5  
C1N C3  C4   DOUB Y N 6  
C1N C3  H3   SING N N 7  
C1N C4  C5   SING Y N 8  
C1N C4  H4   SING N N 9  
C1N C5  C6   DOUB Y N 10 
C1N C5  H5   SING N N 11 
C1N C6  C7   SING N N 12 
C1N C7  O8   SING N N 13 
C1N C7  H71  SING N N 14 
C1N C7  H72  SING N N 15 
C1N O8  C9   SING N N 16 
C1N C9  O10  DOUB N N 17 
C1N C9  N11  SING N N 18 
C1N N11 C12  SING N N 19 
C1N N11 H11  SING N N 20 
C1N C12 C16  SING N N 21 
C1N C12 C17  SING N N 22 
C1N C12 H12  SING N N 23 
C1N C13 C14  SING N N 24 
C1N C13 C15  SING N N 25 
C1N C13 C17  SING N N 26 
C1N C13 H13  SING N N 27 
C1N C14 H141 SING N N 28 
C1N C14 H142 SING N N 29 
C1N C14 H143 SING N N 30 
C1N C15 H151 SING N N 31 
C1N C15 H152 SING N N 32 
C1N C15 H153 SING N N 33 
C1N C16 O18  DOUB N N 34 
C1N C16 N19  SING N N 35 
C1N C17 H171 SING N N 36 
C1N C17 H172 SING N N 37 
C1N N19 C20  SING N N 38 
C1N N19 H19  SING N N 39 
C1N C20 C21  SING N N 40 
C1N C20 C25  SING N N 41 
C1N C20 H20  SING N N 42 
C1N C21 C22  SING N N 43 
C1N C21 H211 SING N N 44 
C1N C21 H212 SING N N 45 
C1N C22 C23  SING N N 46 
C1N C22 C24  SING N N 47 
C1N C22 H22  SING N N 48 
C1N C23 H231 SING N N 49 
C1N C23 H232 SING N N 50 
C1N C23 H233 SING N N 51 
C1N C24 H241 SING N N 52 
C1N C24 H242 SING N N 53 
C1N C24 H243 SING N N 54 
C1N C25 N26  SING N N 55 
C1N C25 O29  DOUB N N 56 
C1N N26 C27  SING N N 57 
C1N N26 H26  SING N N 58 
C1N C27 C28  SING N N 59 
C1N C27 C30  SING N N 60 
C1N C27 H27  SING N N 61 
C1N C28 C33  SING N N 62 
C1N C28 H281 SING N N 63 
C1N C28 H282 SING N N 64 
C1N C30 O31  DOUB N N 65 
C1N C30 C32  SING N N 66 
C1N C32 F1   SING N N 67 
C1N C32 H321 SING N N 68 
C1N C32 H322 SING N N 69 
C1N C33 C35  SING Y N 70 
C1N C33 C39  DOUB Y N 71 
C1N C35 C36  DOUB Y N 72 
C1N C35 H35  SING N N 73 
C1N C36 C37  SING Y N 74 
C1N C36 H36  SING N N 75 
C1N C37 C38  DOUB Y N 76 
C1N C37 O40  SING N N 77 
C1N C38 C39  SING Y N 78 
C1N C38 H38  SING N N 79 
C1N C39 H39  SING N N 80 
C1N O40 H40  SING N N 81 
# 
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 
C1N SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)Cc2ccc(O)cc2)CC(C)C)CC(C)C 
C1N InChI            InChI                1.02b 
InChI=1/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1/f/h32-34H 
C1N InChIKey         InChI                1.02b JCRSHQCFRMCMOC-CMWLDZRLDY 
C1N SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF 
C1N SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)CF 
C1N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 
C1N SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)CF)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2 
# 
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 
C1N "SYSTEMATIC NAME" ACDLabs              10.04 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide                                                                     
C1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-1-(4-hydroxyphenyl)-3-oxo-butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate" 
# 
