data_INH
# 
_chem_comp.id                                    INH 
_chem_comp.name                                  N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H35 N6 O4" 
_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                    2008-12-05 
_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                        483.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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                  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 
INH C1  C1  C 0 1 N N N -20.881 92.757  80.045 -2.105 4.342  -0.929 C1  INH 1  
INH C2  C2  C 0 1 N N R -20.674 91.761  81.203 -1.691 3.182  -1.837 C2  INH 2  
INH C3  C3  C 0 1 N N N -21.449 92.193  82.446 -2.119 3.475  -3.252 C3  INH 3  
INH O4  O4  O 0 1 N N N -22.571 92.688  82.278 -2.883 2.729  -3.819 O4  INH 4  
INH O5  O5  O 0 1 N N N -20.968 92.052  83.600 -1.652 4.563  -3.883 O5  INH 5  
INH N6  N6  N 0 1 N N N -19.218 91.552  81.401 -2.336 1.945  -1.376 N6  INH 6  
INH C7  C7  C 0 1 N N S -18.483 92.761  81.796 -1.602 1.359  -0.247 C7  INH 7  
INH C8  C8  C 0 1 N N N -17.601 92.447  83.016 -2.526 0.417  0.528  C8  INH 8  
INH C9  C9  C 0 1 N N N -16.697 93.599  83.431 -3.654 1.226  1.173  C9  INH 9  
INH C10 C10 C 0 1 Y N N -15.946 93.459  84.717 -4.564 0.299  1.936  C10 INH 10 
INH C11 C11 C 0 1 Y N N -16.108 94.399  85.732 -4.313 0.025  3.267  C11 INH 11 
INH C12 C12 C 0 1 Y N N -15.404 94.298  86.913 -5.148 -0.826 3.967  C12 INH 12 
INH C13 C13 C 0 1 Y N N -14.520 93.253  87.100 -6.235 -1.401 3.336  C13 INH 13 
INH C14 C14 C 0 1 Y N N -14.343 92.304  86.099 -6.487 -1.126 2.006  C14 INH 14 
INH C15 C15 C 0 1 Y N N -15.057 92.412  84.913 -5.654 -0.272 1.306  C15 INH 15 
INH C16 C16 C 0 1 N N N -17.612 93.192  80.625 -0.417 0.585  -0.765 C16 INH 16 
INH O17 O17 O 0 1 N N N -17.052 92.348  79.924 -0.359 0.278  -1.937 O17 INH 17 
INH N18 N18 N 0 1 N N N -17.509 94.499  80.414 0.577  0.233  0.074  N18 INH 18 
INH C19 C19 C 0 1 N N S -16.688 95.026  79.334 1.729  -0.519 -0.430 C19 INH 19 
INH C20 C20 C 0 1 N N N -17.325 96.250  78.724 2.938  -0.265 0.472  C20 INH 20 
INH C21 C21 C 0 1 N N N -18.708 96.066  78.230 3.344  1.207  0.377  C21 INH 21 
INH C22 C22 C 0 1 N N N -19.118 97.393  77.724 4.553  1.462  1.279  C22 INH 22 
INH N23 N23 N 0 1 N N N -20.480 97.426  77.232 4.942  2.872  1.188  N23 INH 23 
INH C24 C24 C 0 1 N N N -21.206 98.543  77.200 6.005  3.336  1.912  C24 INH 24 
INH N25 N25 N 0 1 N N N -22.451 98.522  76.726 6.688  2.507  2.700  N25 INH 25 
INH N26 N26 N 1 1 N N N -20.681 99.684  77.654 6.358  4.618  1.830  N26 INH 26 
INH C27 C27 C 0 1 N N N -15.318 95.441  79.841 1.405  -1.991 -0.433 C27 INH 27 
INH O28 O28 O 0 1 N N N -15.185 95.880  80.981 0.319  -2.374 -0.051 O28 INH 28 
INH N29 N29 N 0 1 N N N -14.338 95.406  78.936 2.322  -2.882 -0.859 N29 INH 29 
INH C30 C30 C 0 1 Y N N -13.010 95.709  79.052 1.989  -4.238 -0.954 C30 INH 30 
INH C31 C31 C 0 1 Y N N -12.143 95.253  78.065 0.702  -4.615 -1.313 C31 INH 31 
INH C32 C32 C 0 1 Y N N -10.766 95.494  78.153 0.376  -5.953 -1.406 C32 INH 32 
INH C33 C33 C 0 1 Y N N -10.257 96.196  79.229 1.331  -6.919 -1.142 C33 INH 33 
INH C34 C34 C 0 1 Y N N -11.110 96.660  80.216 2.614  -6.547 -0.785 C34 INH 34 
INH C35 C35 C 0 1 Y N N -12.484 96.415  80.123 2.947  -5.209 -0.696 C35 INH 35 
INH H36 H36 H 0 1 N N N -20.930 93.780  80.445 -1.874 4.093  0.107  H36 INH 36 
INH H37 H37 H 0 1 N N N -20.040 92.679  79.340 -1.559 5.241  -1.216 H37 INH 37 
INH H38 H38 H 0 1 N N N -21.820 92.522  79.523 -3.175 4.519  -1.031 H38 INH 38 
INH H39 H39 H 0 1 N N N -21.098 90.776  80.958 -0.608 3.062  -1.803 H39 INH 39 
INH HO5 HO5 H 0 1 N N N -21.588 92.374  84.244 -1.955 4.709  -4.790 HO5 INH 40 
INH H40 H40 H 0 1 N N N -19.101 90.871  82.124 -3.301 2.109  -1.134 H40 INH 41 
INH H41 H41 H 0 1 N N N -19.183 93.567  82.062 -1.256 2.153  0.414  H41 INH 42 
INH H42 H42 H 0 1 N N N -18.262 92.210  83.863 -2.952 -0.318 -0.155 H42 INH 43 
INH H43 H43 H 0 1 N N N -16.948 91.608  82.735 -1.957 -0.094 1.304  H43 INH 44 
INH H44 H44 H 0 1 N N N -15.947 93.720  82.635 -3.229 1.962  1.856  H44 INH 45 
INH H45 H45 H 0 1 N N N -17.375 94.451  83.588 -4.224 1.738  0.397  H45 INH 46 
INH H46 H46 H 0 1 N N N -16.796 95.220  85.592 -3.464 0.475  3.760  H46 INH 47 
INH H47 H47 H 0 1 N N N -15.543 95.034  87.691 -4.951 -1.041 5.007  H47 INH 48 
INH H48 H48 H 0 1 N N N -13.966 93.173  88.024 -6.887 -2.066 3.883  H48 INH 49 
INH H49 H49 H 0 1 N N N -13.653 91.486  86.244 -7.336 -1.576 1.513  H49 INH 50 
INH H50 H50 H 0 1 N N N -14.919 91.674  84.136 -5.853 -0.054 0.268  H50 INH 51 
INH H51 H51 H 0 1 N N N -18.005 95.133  81.008 0.530  0.478  1.011  H51 INH 52 
INH H52 H52 H 0 1 N N N -16.594 94.223  78.588 1.958  -0.196 -1.446 H52 INH 53 
INH H53 H53 H 0 1 N N N -17.350 97.031  79.498 2.680  -0.505 1.503  H53 INH 54 
INH H54 H54 H 0 1 N N N -16.717 96.506  77.844 3.770  -0.892 0.150  H54 INH 55 
INH H55 H55 H 0 1 N N N -18.742 95.312  77.429 3.602  1.448  -0.654 H55 INH 56 
INH H56 H56 H 0 1 N N N -19.381 95.704  79.021 2.512  1.835  0.699  H56 INH 57 
INH H57 H57 H 0 1 N N N -19.034 98.116  78.549 4.295  1.222  2.310  H57 INH 58 
INH H58 H58 H 0 1 N N N -18.459 97.638  76.878 5.385  0.835  0.957  H58 INH 59 
INH H59 H59 H 0 1 N N N -20.892 96.576  76.903 4.444  3.476  0.615  H59 INH 60 
INH H60 H60 H 0 1 N N N -22.860 99.434  76.769 6.431  1.573  2.759  H60 INH 61 
INH H61 H61 H 0 1 N N N -22.913 97.707  76.376 7.442  2.836  3.213  H61 INH 62 
INH H62 H62 H 0 1 N N N -19.746 99.538  77.977 7.112  4.947  2.343  H62 INH 63 
INH H63 H63 H 0 1 N N N -21.157 100.563 77.669 5.861  5.222  1.257  H63 INH 64 
INH H64 H64 H 0 1 N N N -14.621 95.110  78.024 3.213  -2.583 -1.100 H64 INH 65 
INH H65 H65 H 0 1 N N N -12.536 94.706  77.220 -0.045 -3.861 -1.518 H65 INH 66 
INH H66 H66 H 0 1 N N N -10.103 95.132  77.381 -0.625 -6.247 -1.684 H66 INH 67 
INH H67 H67 H 0 1 N N N -9.196  96.382  79.300 1.074  -7.965 -1.215 H67 INH 68 
INH H68 H68 H 0 1 N N N -10.715 97.211  81.057 3.357  -7.303 -0.579 H68 INH 69 
INH H69 H69 H 0 1 N N N -13.144 96.781  80.896 3.951  -4.920 -0.422 H69 INH 70 
# 
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 
INH C1  C2  SING N N 1  
INH C1  H36 SING N N 2  
INH C1  H37 SING N N 3  
INH C1  H38 SING N N 4  
INH C2  C3  SING N N 5  
INH C2  N6  SING N N 6  
INH C2  H39 SING N N 7  
INH C3  O4  DOUB N N 8  
INH C3  O5  SING N N 9  
INH O5  HO5 SING N N 10 
INH N6  C7  SING N N 11 
INH N6  H40 SING N N 12 
INH C7  C8  SING N N 13 
INH C7  C16 SING N N 14 
INH C7  H41 SING N N 15 
INH C8  C9  SING N N 16 
INH C8  H42 SING N N 17 
INH C8  H43 SING N N 18 
INH C9  C10 SING N N 19 
INH C9  H44 SING N N 20 
INH C9  H45 SING N N 21 
INH C10 C11 DOUB Y N 22 
INH C10 C15 SING Y N 23 
INH C11 C12 SING Y N 24 
INH C11 H46 SING N N 25 
INH C12 C13 DOUB Y N 26 
INH C12 H47 SING N N 27 
INH C13 C14 SING Y N 28 
INH C13 H48 SING N N 29 
INH C14 C15 DOUB Y N 30 
INH C14 H49 SING N N 31 
INH C15 H50 SING N N 32 
INH C16 O17 DOUB N N 33 
INH C16 N18 SING N N 34 
INH N18 C19 SING N N 35 
INH N18 H51 SING N N 36 
INH C19 C20 SING N N 37 
INH C19 C27 SING N N 38 
INH C19 H52 SING N N 39 
INH C20 C21 SING N N 40 
INH C20 H53 SING N N 41 
INH C20 H54 SING N N 42 
INH C21 C22 SING N N 43 
INH C21 H55 SING N N 44 
INH C21 H56 SING N N 45 
INH C22 N23 SING N N 46 
INH C22 H57 SING N N 47 
INH C22 H58 SING N N 48 
INH N23 C24 SING N N 49 
INH N23 H59 SING N N 50 
INH C24 N25 SING N N 51 
INH C24 N26 DOUB N N 52 
INH N25 H60 SING N N 53 
INH N25 H61 SING N N 54 
INH N26 H62 SING N N 55 
INH N26 H63 SING N N 56 
INH C27 O28 DOUB N N 57 
INH C27 N29 SING N N 58 
INH N29 C30 SING N N 59 
INH N29 H64 SING N N 60 
INH C30 C31 DOUB Y N 61 
INH C30 C35 SING Y N 62 
INH C31 C32 SING Y N 63 
INH C31 H65 SING N N 64 
INH C32 C33 DOUB Y N 65 
INH C32 H66 SING N N 66 
INH C33 C34 SING Y N 67 
INH C33 H67 SING N N 68 
INH C34 C35 DOUB Y N 69 
INH C34 H68 SING N N 70 
INH C35 H69 SING N N 71 
# 
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 
INH SMILES           ACDLabs              10.04 O=C(Nc1ccccc1)C(NC(=O)C(NC(C(=O)O)C)CCc2ccccc2)CCCNC(=[NH2+])\N 
INH InChI            InChI                1.02b 
;InChI=1/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1/fC25H35N6O4/h28,30-31,34H,26-27H2/q+1
;
INH InChIKey         InChI                1.02b HDGWGGCPTVXRNA-GNBFZGFZDU 
INH SMILES_CANONICAL CACTVS               3.341 C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O 
INH SMILES           CACTVS               3.341 C[CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O 
INH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2 
INH SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2 
# 
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 
INH "SYSTEMATIC NAME" ACDLabs              10.04 amino{[(4S)-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxo-5-(phenylamino)pentyl]amino}methaniminium                       
INH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[[(4S)-4-[[(2S)-2-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-4-phenyl-butanoyl]amino]-5-oxo-5-phenylazanyl-pentyl]amino]methylidene]azanium 
# 
