data_I11
# 
_chem_comp.id                                    I11 
_chem_comp.name                                  [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H36 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        466.617 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I11 
_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        1UVS 
_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 
I11 C1   C1   C 0 1 N N N -14.218 71.398 179.032 6.304  -1.812 -0.002 C1   I11 1  
I11 C2   C2   C 0 1 N N N -15.258 70.490 178.327 6.103  -0.326 -0.303 C2   I11 2  
I11 C3   C3   C 0 1 N N N -14.689 69.066 178.191 4.637  0.048  -0.070 C3   I11 3  
I11 C4   C4   C 0 1 N N N -13.411 69.090 177.334 4.265  -0.233 1.387  C4   I11 4  
I11 C5   C5   C 0 1 N N N -12.369 69.955 178.072 4.467  -1.719 1.688  C5   I11 5  
I11 C6   C6   C 0 1 N N N -12.888 71.399 178.265 5.932  -2.093 1.455  C6   I11 6  
I11 S19  S19  S 0 1 N N N -15.943 67.952 177.486 4.398  1.810  -0.427 S19  I11 7  
I11 O43  O43  O 0 1 N N N -17.243 68.266 178.036 5.023  2.632  0.550  O43  I11 8  
I11 O44  O44  O 0 1 N N N -15.569 66.647 177.962 4.500  2.082  -1.818 O44  I11 9  
I11 N20  N20  N 0 1 N N N -16.132 67.978 175.856 2.787  2.041  -0.124 N20  I11 10 
I11 C21  C21  C 0 1 N N N -15.604 66.948 175.188 1.782  1.381  -0.961 C21  I11 11 
I11 C22  C22  C 0 1 N N N -14.744 67.267 174.037 0.440  1.441  -0.278 C22  I11 12 
I11 O42  O42  O 0 1 N N N -14.666 68.463 173.734 0.334  1.983  0.802  O42  I11 13 
I11 N23  N23  N 0 1 N N N -14.070 66.296 173.386 -0.640 0.889  -0.864 N23  I11 14 
I11 C24  C24  C 0 1 N N R -13.332 66.672 172.191 -1.943 0.942  -0.197 C24  I11 15 
I11 C25  C25  C 0 1 N N N -14.064 66.105 170.950 -2.815 -0.215 -0.688 C25  I11 16 
I11 C26  C26  C 0 1 N N N -13.915 67.019 169.709 -2.192 -1.543 -0.254 C26  I11 17 
I11 N27  N27  N 0 1 N N N -14.451 68.370 169.878 -3.027 -2.651 -0.724 N27  I11 18 
I11 C28  C28  C 0 1 Y N N -15.670 68.685 169.483 -2.661 -3.965 -0.448 C28  I11 19 
I11 C29  C29  C 0 1 Y N N -16.789 67.914 169.815 -3.442 -5.034 -0.887 C29  I11 20 
I11 C30  C30  C 0 1 Y N N -18.046 68.272 169.288 -3.044 -6.320 -0.592 C30  I11 21 
I11 N31  N31  N 1 1 Y N N -18.201 69.307 168.493 -1.940 -6.546 0.096  N31  I11 22 
I11 C32  C32  C 0 1 Y N N -17.251 70.221 168.385 -1.174 -5.563 0.528  C32  I11 23 
I11 C33  C33  C 0 1 Y N N -15.932 69.952 168.776 -1.499 -4.248 0.270  C33  I11 24 
I11 C34  C34  C 0 1 N N N -11.872 66.247 172.253 -2.618 2.251  -0.517 C34  I11 25 
I11 O41  O41  O 0 1 N N N -11.494 65.233 171.678 -2.292 2.876  -1.504 O41  I11 26 
I11 N35  N35  N 0 1 N N N -11.046 66.906 173.106 -3.584 2.727  0.293  N35  I11 27 
I11 C36  C36  C 0 1 N N N -11.036 68.367 173.100 -4.273 3.986  -0.022 C36  I11 28 
I11 C37  C37  C 0 1 N N N -10.968 68.851 174.572 -5.784 3.734  -0.027 C37  I11 29 
I11 C38  C38  C 0 1 N N N -9.843  68.198 175.421 -6.197 3.109  1.308  C38  I11 30 
I11 C39  C39  C 0 1 N N N -9.166  67.012 174.704 -5.484 1.766  1.486  C39  I11 31 
I11 C40  C40  C 0 1 N N N -10.247 66.127 174.053 -3.974 1.993  1.505  C40  I11 32 
I11 H11  1H1  H 0 1 N N N -14.607 72.431 179.183 5.669  -2.405 -0.660 H11  I11 33 
I11 H12  2H1  H 0 1 N N N -14.078 71.112 180.100 7.348  -2.078 -0.168 H12  I11 34 
I11 H21  1H2  H 0 1 N N N -16.245 70.501 178.843 6.368  -0.126 -1.341 H21  I11 35 
I11 H22  2H2  H 0 1 N N N -15.586 70.907 177.346 6.738  0.268  0.355  H22  I11 36 
I11 H3   H3   H 0 1 N N N -14.419 68.678 179.201 4.002  -0.545 -0.728 H3   I11 37 
I11 H41  1H4  H 0 1 N N N -13.033 68.069 177.090 4.900  0.361  2.045  H41  I11 38 
I11 H42  2H4  H 0 1 N N N -13.596 69.431 176.288 3.221  0.033  1.553  H42  I11 39 
I11 H51  1H5  H 0 1 N N N -12.062 69.494 179.040 3.831  -2.312 1.030  H51  I11 40 
I11 H52  2H5  H 0 1 N N N -11.380 69.938 177.556 4.201  -1.919 2.726  H52  I11 41 
I11 H61  1H6  H 0 1 N N N -12.970 71.942 177.294 6.075  -3.152 1.669  H61  I11 42 
I11 H62  2H6  H 0 1 N N N -12.127 72.049 178.756 6.567  -1.499 2.113  H62  I11 43 
I11 H20  H20  H 0 1 N N N -15.713 68.820 175.508 2.508  2.614  0.608  H20  I11 44 
I11 H211 1H21 H 0 0 N N N -15.047 66.291 175.896 2.065  0.340  -1.115 H211 I11 45 
I11 H212 2H21 H 0 0 N N N -16.418 66.258 174.863 1.722  1.887  -1.924 H212 I11 46 
I11 H23  H23  H 0 1 N N N -13.802 65.460 173.855 -0.555 0.456  -1.728 H23  I11 47 
I11 H24  H24  H 0 1 N N N -13.306 67.784 172.115 -1.803 0.860  0.881  H24  I11 48 
I11 H251 1H25 H 0 0 N N N -13.729 65.065 170.726 -3.814 -0.125 -0.260 H251 I11 49 
I11 H252 2H25 H 0 0 N N N -15.137 65.902 171.173 -2.882 -0.184 -1.776 H252 I11 50 
I11 H261 1H26 H 0 0 N N N -12.848 67.063 169.386 -1.194 -1.634 -0.682 H261 I11 51 
I11 H262 2H26 H 0 0 N N N -14.366 66.532 168.813 -2.125 -1.575 0.834  H262 I11 52 
I11 H27  H27  H 0 1 N N N -13.813 69.102 170.141 -3.836 -2.469 -1.228 H27  I11 53 
I11 H29  H29  H 0 1 N N N -16.682 67.040 170.479 -4.347 -4.856 -1.449 H29  I11 54 
I11 H30  H30  H 0 1 N N N -18.966 67.706 169.511 -3.643 -7.154 -0.928 H30  I11 55 
I11 H31  H31  H 0 1 N N N -18.806 69.158 167.706 -1.684 -7.462 0.288  H31  I11 56 
I11 H32  H32  H 0 1 N N N -17.555 71.197 167.973 -0.279 -5.791 1.088  H32  I11 57 
I11 H33  H33  H 0 1 N N N -15.148 70.692 168.541 -0.867 -3.447 0.627  H33  I11 58 
I11 H361 1H36 H 0 0 N N N -10.220 68.790 172.468 -4.029 4.734  0.733  H361 I11 59 
I11 H362 2H36 H 0 0 N N N -11.897 68.802 172.542 -3.958 4.339  -1.004 H362 I11 60 
I11 H371 1H37 H 0 0 N N N -10.884 69.962 174.609 -6.309 4.679  -0.164 H371 I11 61 
I11 H372 2H37 H 0 0 N N N -11.956 68.714 175.069 -6.037 3.055  -0.841 H372 I11 62 
I11 H381 1H38 H 0 0 N N N -9.089  68.956 175.737 -5.921 3.778  2.123  H381 I11 63 
I11 H382 2H38 H 0 0 N N N -10.224 67.893 176.423 -7.275 2.951  1.316  H382 I11 64 
I11 H391 1H39 H 0 0 N N N -8.394  67.345 173.971 -5.797 1.311  2.426  H391 I11 65 
I11 H392 2H39 H 0 0 N N N -8.498  66.432 175.383 -5.740 1.106  0.658  H392 I11 66 
I11 H401 1H40 H 0 0 N N N -10.884 65.622 174.816 -3.460 1.032  1.533  H401 I11 67 
I11 H402 2H40 H 0 0 N N N -9.808  65.219 173.576 -3.703 2.579  2.383  H402 I11 68 
# 
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 
I11 C1  C2   SING N N 1  
I11 C1  C6   SING N N 2  
I11 C1  H11  SING N N 3  
I11 C1  H12  SING N N 4  
I11 C2  C3   SING N N 5  
I11 C2  H21  SING N N 6  
I11 C2  H22  SING N N 7  
I11 C3  C4   SING N N 8  
I11 C3  S19  SING N N 9  
I11 C3  H3   SING N N 10 
I11 C4  C5   SING N N 11 
I11 C4  H41  SING N N 12 
I11 C4  H42  SING N N 13 
I11 C5  C6   SING N N 14 
I11 C5  H51  SING N N 15 
I11 C5  H52  SING N N 16 
I11 C6  H61  SING N N 17 
I11 C6  H62  SING N N 18 
I11 S19 O43  DOUB N N 19 
I11 S19 O44  DOUB N N 20 
I11 S19 N20  SING N N 21 
I11 N20 C21  SING N N 22 
I11 N20 H20  SING N N 23 
I11 C21 C22  SING N N 24 
I11 C21 H211 SING N N 25 
I11 C21 H212 SING N N 26 
I11 C22 O42  DOUB N N 27 
I11 C22 N23  SING N N 28 
I11 N23 C24  SING N N 29 
I11 N23 H23  SING N N 30 
I11 C24 C25  SING N N 31 
I11 C24 C34  SING N N 32 
I11 C24 H24  SING N N 33 
I11 C25 C26  SING N N 34 
I11 C25 H251 SING N N 35 
I11 C25 H252 SING N N 36 
I11 C26 N27  SING N N 37 
I11 C26 H261 SING N N 38 
I11 C26 H262 SING N N 39 
I11 N27 C28  SING N N 40 
I11 N27 H27  SING N N 41 
I11 C28 C29  DOUB Y N 42 
I11 C28 C33  SING Y N 43 
I11 C29 C30  SING Y N 44 
I11 C29 H29  SING N N 45 
I11 C30 N31  DOUB Y N 46 
I11 C30 H30  SING N N 47 
I11 N31 C32  SING Y N 48 
I11 N31 H31  SING N N 49 
I11 C32 C33  DOUB Y N 50 
I11 C32 H32  SING N N 51 
I11 C33 H33  SING N N 52 
I11 C34 O41  DOUB N N 53 
I11 C34 N35  SING N N 54 
I11 N35 C36  SING N N 55 
I11 N35 C40  SING N N 56 
I11 C36 C37  SING N N 57 
I11 C36 H361 SING N N 58 
I11 C36 H362 SING N N 59 
I11 C37 C38  SING N N 60 
I11 C37 H371 SING N N 61 
I11 C37 H372 SING N N 62 
I11 C38 C39  SING N N 63 
I11 C38 H381 SING N N 64 
I11 C38 H382 SING N N 65 
I11 C39 C40  SING N N 66 
I11 C39 H391 SING N N 67 
I11 C39 H392 SING N N 68 
I11 C40 H401 SING N N 69 
I11 C40 H402 SING N N 70 
# 
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 
I11 SMILES           ACDLabs              10.04 O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)C2CCCCC2)CCNc3cc[nH+]cc3 
I11 InChI            InChI                1.02b 
InChI=1/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1/fC22H36N5O4S/h23-24,26H/q+1 
I11 InChIKey         InChI                1.02b KMUXFASJKPVMGU-UWANEPKDDE 
I11 SMILES_CANONICAL CACTVS               3.341 O=C(CN[S](=O)(=O)C1CCCCC1)N[C@H](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3 
I11 SMILES           CACTVS               3.341 O=C(CN[S](=O)(=O)C1CCCCC1)N[CH](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3 
I11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[nH+]ccc1NCC[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3 
I11 SMILES           "OpenEye OEToolkits" 1.5.0 c1c[nH+]ccc1NCCC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3 
# 
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 
I11 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide     
I11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(cyclohexylsulfonylamino)-N-[(2R)-1-oxo-1-piperidin-1-yl-4-(pyridin-1-ium-4-ylamino)butan-2-yl]ethanamide 
# 
