data_LVS
# 
_chem_comp.id                                    LVS 
_chem_comp.name                                  "4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H43 I N4 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-03-04 
_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                        722.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LVS 
_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        1KYI 
_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 
LVS CB1    CB1  C 0  1 N N N 170.713 90.924 81.536 7.042  -1.808 2.000  CB1    LVS 1  
LVS CG1    CG1  C 0  1 N N N 171.135 92.389 81.360 6.409  -0.702 1.132  CG1    LVS 2  
LVS CD1    CD1  C 0  1 N N N 170.266 93.016 80.312 4.912  -0.600 1.435  CD1    LVS 3  
LVS CD2    CD2  C 0  1 N N N 171.002 93.166 82.637 6.616  -0.944 -0.364 CD2    LVS 4  
LVS C1     C1   C 0  1 N N N 171.868 88.888 80.632 4.929  -3.156 2.135  C1     LVS 5  
LVS O1     O1   O 0  1 N N N 171.588 88.020 81.451 4.063  -3.413 1.302  O1     LVS 6  
LVS N1     N1   N 0  1 N N N 169.518 89.421 79.933 6.557  -3.688 0.473  N1     LVS 7  
LVS CA1    CA1  C 0  1 N N S 170.859 90.005 80.314 6.422  -3.200 1.821  CA1    LVS 8  
LVS N2     N2   N 0  1 N N N 173.039 88.887 80.005 4.681  -2.846 3.468  N2     LVS 9  
LVS CA2    CA2  C 0  1 N N S 173.965 87.790 80.268 3.360  -2.790 4.036  CA2    LVS 10 
LVS CB2    CB2  C 0  1 N N N 173.886 86.713 79.197 3.360  -3.101 5.539  CB2    LVS 11 
LVS CG2    CG2  C 0  1 N N N 172.522 86.112 78.887 1.968  -3.087 6.202  CG2    LVS 12 
LVS CD3    CD3  C 0  1 N N N 171.808 86.998 77.799 1.053  -4.098 5.505  CD3    LVS 13 
LVS CD4    CD4  C 0  1 N N N 172.724 84.676 78.425 1.322  -1.701 6.173  CD4    LVS 14 
LVS C2     C2   C 0  1 N N N 175.379 88.222 80.328 2.825  -1.382 3.790  C2     LVS 15 
LVS O2     O2   O 0  1 N N N 175.686 89.398 80.148 3.540  -0.383 3.801  O2     LVS 16 
LVS N3     N3   N 0  1 N N N 176.253 87.256 80.565 1.465  -1.383 3.506  N3     LVS 17 
LVS CA3    CA3  C 0  1 N N S 177.664 87.537 80.670 0.722  -0.188 3.185  CA3    LVS 18 
LVS CS     CS   C 0  1 N N N 178.654 86.425 80.654 0.242  0.412  4.481  CS     LVS 19 
LVS CB3    CB3  C 0  1 N N N 177.918 88.422 81.915 -0.464 -0.493 2.256  CB3    LVS 20 
LVS CG3    CG3  C 0  1 N N N 177.174 88.199 83.250 -0.076 -1.055 0.871  CG3    LVS 21 
LVS CD5    CD5  C 0  1 N N N 177.594 86.930 83.972 0.863  -0.124 0.104  CD5    LVS 22 
LVS CD6    CD6  C 0  1 N N N 177.398 89.391 84.129 0.583  -2.427 1.038  CD6    LVS 23 
LVS "C1'"  C1*  C 0  1 N N N 177.650 85.908 77.851 0.781  3.735  6.632  "C1'"  LVS 24 
LVS S      S    S 0  1 N N N 177.539 84.416 78.870 0.005  2.150  6.429  S      LVS 25 
LVS "O1'"  O1*  O 0  1 N N N 176.196 83.782 78.923 -1.422 2.391  6.286  "O1'"  LVS 26 
LVS "O2'"  O2*  O 0  1 N N N 178.536 83.396 78.456 0.499  1.296  7.497  "O2'"  LVS 27 
LVS "C2'"  C2*  C 0  1 N N N 178.024 85.055 80.533 0.643  1.609  4.927  "C2'"  LVS 28 
LVS C3     C3   C 0  1 N N N ?       ?      ?      7.627  -4.476 0.064  C3     LVS 29 
LVS C4     C4   C 0  1 N N N ?       ?      ?      7.515  -4.853 -1.401 C4     LVS 30 
LVS C5     C5   C 0  1 Y N N ?       ?      ?      8.678  -4.374 -2.231 C5     LVS 31 
LVS C6     C6   C 0  1 Y N N ?       ?      ?      9.788  -5.192 -2.385 C6     LVS 32 
LVS C7     C7   C 0  1 Y N N ?       ?      ?      10.865 -4.750 -3.153 C7     LVS 33 
LVS C8     C8   C 0  1 Y N N ?       ?      ?      10.820 -3.494 -3.759 C8     LVS 34 
LVS C9     C9   C 0  1 Y N N ?       ?      ?      9.699  -2.681 -3.597 C9     LVS 35 
LVS C10    C10  C 0  1 Y N N ?       ?      ?      8.622  -3.123 -2.828 C10    LVS 36 
LVS N4     N4   N 1  1 N N N ?       ?      ?      11.999 -5.595 -3.305 N4     LVS 37 
LVS O3     O3   O 0  1 N N N ?       ?      ?      12.965 -5.193 -3.996 O3     LVS 38 
LVS O4     O4   O -1 1 N N N ?       ?      ?      11.999 -6.715 -2.743 O4     LVS 39 
LVS O5     O5   O 0  1 N N N ?       ?      ?      11.883 -3.075 -4.508 O5     LVS 40 
LVS O6     O6   O 0  1 N N N ?       ?      ?      8.552  -4.835 0.787  O6     LVS 41 
LVS I      I    I 0  1 N Y N ?       ?      ?      9.575  -0.791 -4.484 I      LVS 42 
LVS HB11   1HB1 H 0  0 N N N 171.341 90.501 82.334 8.115  -1.866 1.769  HB11   LVS 43 
LVS HB12   2HB1 H 0  0 N N N 169.634 90.956 81.748 6.980  -1.515 3.056  HB12   LVS 44 
LVS HG1    HG1  H 0  1 N N N 172.193 92.410 81.061 6.865  0.263  1.390  HG1    LVS 45 
LVS HD11   1HD1 H 0  0 N N N 169.255 93.170 80.717 4.451  0.208  0.857  HD11   LVS 46 
LVS HD12   2HD1 H 0  0 N N N 170.693 93.985 80.014 4.744  -0.387 2.496  HD12   LVS 47 
LVS HD13   3HD1 H 0  0 N N N 170.213 92.353 79.436 4.392  -1.532 1.190  HD13   LVS 48 
LVS HD21   1HD2 H 0  0 N N N 170.969 92.470 83.488 6.237  -1.927 -0.663 HD21   LVS 49 
LVS HD22   2HD2 H 0  0 N N N 171.864 93.840 82.747 6.093  -0.186 -0.956 HD22   LVS 50 
LVS HD23   3HD2 H 0  0 N N N 170.075 93.757 82.611 7.675  -0.890 -0.634 HD23   LVS 51 
LVS HN1    HN1  H 0  1 N N N 169.066 89.703 80.779 5.841  -3.446 -0.208 HN1    LVS 52 
LVS HA1    HA1  H 0  1 N N N 171.231 90.590 79.460 6.898  -3.936 2.477  HA1    LVS 53 
LVS HN2    HN2  H 0  1 N N N 173.280 89.620 79.369 5.470  -2.658 4.083  HN2    LVS 54 
LVS HA2    HA2  H 0  1 N N N 173.652 87.400 81.248 2.742  -3.503 3.482  HA2    LVS 55 
LVS HB21   1HB2 H 0  0 N N N 174.251 87.167 78.264 4.001  -2.371 6.052  HB21   LVS 56 
LVS HB22   2HB2 H 0  0 N N N 174.476 85.876 79.598 3.828  -4.080 5.707  HB22   LVS 57 
LVS HG2    HG2  H 0  1 N N N 171.875 86.096 79.777 2.065  -3.398 7.250  HG2    LVS 58 
LVS HD31   1HD3 H 0  0 N N N 171.641 88.009 78.200 0.070  -4.131 5.987  HD31   LVS 59 
LVS HD32   2HD3 H 0  0 N N N 172.442 87.059 76.902 1.480  -5.105 5.550  HD32   LVS 60 
LVS HD33   3HD3 H 0  0 N N N 170.841 86.545 77.534 0.905  -3.839 4.451  HD33   LVS 61 
LVS HD41   1HD4 H 0  0 N N N 172.773 84.647 77.326 1.260  -1.314 5.150  HD41   LVS 62 
LVS HD42   2HD4 H 0  0 N N N 173.663 84.285 78.844 0.306  -1.738 6.581  HD42   LVS 63 
LVS HD43   3HD4 H 0  0 N N N 171.882 84.058 78.771 1.886  -0.985 6.777  HD43   LVS 64 
LVS HN3    HN3  H 0  1 N N N 175.930 86.316 80.673 0.958  -2.264 3.511  HN3    LVS 65 
LVS HA3    HA3  H 0  1 N N N 177.863 88.031 79.708 1.423  0.496  2.696  HA3    LVS 66 
LVS HCS    HCS  H 0  1 N N N 179.720 86.582 80.722 -0.460 -0.178 5.067  HCS    LVS 67 
LVS HB31   1HB3 H 0  0 N N N 178.985 88.296 82.150 -1.136 -1.205 2.753  HB31   LVS 68 
LVS HB32   2HB3 H 0  0 N N N 177.535 89.401 81.591 -1.047 0.427  2.104  HB32   LVS 69 
LVS HG3    HG3  H 0  1 N N N 176.106 88.076 83.017 -0.984 -1.196 0.273  HG3    LVS 70 
LVS HD51   1HD5 H 0  0 N N N 177.696 86.111 83.245 0.370  0.818  -0.154 HD51   LVS 71 
LVS HD52   2HD5 H 0  0 N N N 178.559 87.096 84.474 1.186  -0.585 -0.836 HD52   LVS 72 
LVS HD53   3HD5 H 0  0 N N N 176.832 86.664 84.720 1.759  0.108  0.690  HD53   LVS 73 
LVS HD61   1HD6 H 0  0 N N N 177.453 89.068 85.179 -0.090 -3.123 1.549  HD61   LVS 74 
LVS HD62   2HD6 H 0  0 N N N 178.341 89.882 83.847 0.831  -2.861 0.063  HD62   LVS 75 
LVS HD63   3HD6 H 0  0 N N N 176.565 90.098 84.006 1.507  -2.356 1.622  HD63   LVS 76 
LVS "H1'1" 1H1* H 0  0 N N N 177.673 86.795 78.501 1.432  3.911  5.774  "H1'1" LVS 77 
LVS "H1'2" 2H1* H 0  0 N N N 178.569 85.872 77.248 0.002  4.496  6.683  "H1'2" LVS 78 
LVS "H1'3" 3H1* H 0  0 N N N 176.776 85.963 77.186 1.362  3.718  7.555  "H1'3" LVS 79 
LVS "H2'"  H2*  H 0  1 N N N 177.859 84.454 81.415 1.341  2.233  4.385  "H2'"  LVS 80 
LVS HC41   1HC4 H 0  0 N N N ?       ?      ?      6.582  -4.439 -1.803 HC41   LVS 81 
LVS HC42   2HC4 H 0  0 N N N ?       ?      ?      7.430  -5.944 -1.477 HC42   LVS 82 
LVS HC6    HC6  H 0  1 N N N ?       ?      ?      9.818  -6.170 -1.909 HC6    LVS 83 
LVS H10    H10  H 0  1 N N N ?       ?      ?      7.740  -2.500 -2.694 H10    LVS 84 
LVS HO5    HO5  H 0  1 N N N ?       ?      ?      11.571 -2.686 -5.338 HO5    LVS 85 
# 
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 
LVS CB1   CG1    SING N N 1  
LVS CB1   CA1    SING N N 2  
LVS CB1   HB11   SING N N 3  
LVS CB1   HB12   SING N N 4  
LVS CG1   CD1    SING N N 5  
LVS CG1   CD2    SING N N 6  
LVS CG1   HG1    SING N N 7  
LVS CD1   HD11   SING N N 8  
LVS CD1   HD12   SING N N 9  
LVS CD1   HD13   SING N N 10 
LVS CD2   HD21   SING N N 11 
LVS CD2   HD22   SING N N 12 
LVS CD2   HD23   SING N N 13 
LVS C1    O1     DOUB N N 14 
LVS C1    CA1    SING N N 15 
LVS C1    N2     SING N N 16 
LVS N1    CA1    SING N N 17 
LVS N1    C3     SING N N 18 
LVS N1    HN1    SING N N 19 
LVS CA1   HA1    SING N N 20 
LVS N2    CA2    SING N N 21 
LVS N2    HN2    SING N N 22 
LVS CA2   CB2    SING N N 23 
LVS CA2   C2     SING N N 24 
LVS CA2   HA2    SING N N 25 
LVS CB2   CG2    SING N N 26 
LVS CB2   HB21   SING N N 27 
LVS CB2   HB22   SING N N 28 
LVS CG2   CD3    SING N N 29 
LVS CG2   CD4    SING N N 30 
LVS CG2   HG2    SING N N 31 
LVS CD3   HD31   SING N N 32 
LVS CD3   HD32   SING N N 33 
LVS CD3   HD33   SING N N 34 
LVS CD4   HD41   SING N N 35 
LVS CD4   HD42   SING N N 36 
LVS CD4   HD43   SING N N 37 
LVS C2    O2     DOUB N N 38 
LVS C2    N3     SING N N 39 
LVS N3    CA3    SING N N 40 
LVS N3    HN3    SING N N 41 
LVS CA3   CS     SING N N 42 
LVS CA3   CB3    SING N N 43 
LVS CA3   HA3    SING N N 44 
LVS CS    "C2'"  DOUB N N 45 
LVS CS    HCS    SING N N 46 
LVS CB3   CG3    SING N N 47 
LVS CB3   HB31   SING N N 48 
LVS CB3   HB32   SING N N 49 
LVS CG3   CD5    SING N N 50 
LVS CG3   CD6    SING N N 51 
LVS CG3   HG3    SING N N 52 
LVS CD5   HD51   SING N N 53 
LVS CD5   HD52   SING N N 54 
LVS CD5   HD53   SING N N 55 
LVS CD6   HD61   SING N N 56 
LVS CD6   HD62   SING N N 57 
LVS CD6   HD63   SING N N 58 
LVS "C1'" S      SING N N 59 
LVS "C1'" "H1'1" SING N N 60 
LVS "C1'" "H1'2" SING N N 61 
LVS "C1'" "H1'3" SING N N 62 
LVS S     "O1'"  DOUB N N 63 
LVS S     "O2'"  DOUB N N 64 
LVS S     "C2'"  SING N N 65 
LVS "C2'" "H2'"  SING N N 66 
LVS C3    C4     SING N N 67 
LVS C3    O6     DOUB N N 68 
LVS C4    C5     SING N N 69 
LVS C4    HC41   SING N N 70 
LVS C4    HC42   SING N N 71 
LVS C5    C6     DOUB Y N 72 
LVS C5    C10    SING Y N 73 
LVS C6    C7     SING Y N 74 
LVS C6    HC6    SING N N 75 
LVS C7    C8     DOUB Y N 76 
LVS C7    N4     SING N N 77 
LVS C8    C9     SING Y N 78 
LVS C8    O5     SING N N 79 
LVS C9    C10    DOUB Y N 80 
LVS C9    I      SING N N 81 
LVS C10   H10    SING N N 82 
LVS N4    O3     DOUB N N 83 
LVS N4    O4     SING N N 84 
LVS O5    HO5    SING N N 85 
# 
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 
LVS SMILES           ACDLabs              10.04 O=[N+]([O-])c1cc(cc(I)c1O)CC(=O)NC(C(=O)NC(C(=O)NC(\C=C/S(=O)(=O)C)CC(C)C)CC(C)C)CC(C)C 
LVS InChI            InChI                1.02b 
InChI=1/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1/f/h30-32H 
LVS InChIKey         InChI                1.02b RSYTXXARKSZDKY-CHBBHSJADW 
LVS SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)\C=C/[S](C)(=O)=O 
LVS SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)C=C[S](C)(=O)=O 
LVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-] 
LVS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C=CS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-] 
# 
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 
LVS "SYSTEMATIC NAME" ACDLabs              10.04 N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-L-leucyl-N-{(1S)-3-methyl-1-[(Z)-2-(methylsulfonyl)ethenyl]butyl}-L-leucinamide                                                
LVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[2-(4-hydroxy-3-iodo-5-nitro-phenyl)ethanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hex-1-en-3-yl]amino]-1-oxo-pentan-2-yl]pentanamide 
# 
