data_CHY
# 
_chem_comp.id                                    CHY 
_chem_comp.name                                  CHYMOSTATIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H41 N7 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-10 
_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                        607.701 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHY 
_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        1M21 
_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 
CHY C1   C1   C 0 1 Y N N 31.940 14.397 7.597  -7.281 -0.832 3.112  C1   CHY 1  
CHY C2   C2   C 0 1 Y N N 31.103 14.238 8.736  -6.618 0.376  3.005  C2   CHY 2  
CHY C3   C3   C 0 1 Y N N 31.377 13.211 9.673  -6.580 1.039  1.793  C3   CHY 3  
CHY C4   C4   C 0 1 Y N N 32.471 12.350 9.481  -7.206 0.494  0.687  C4   CHY 4  
CHY C5   C5   C 0 1 Y N N 33.329 12.500 8.327  -7.875 -0.711 0.795  C5   CHY 5  
CHY C6   C6   C 0 1 Y N N 33.055 13.535 7.384  -7.908 -1.377 2.006  C6   CHY 6  
CHY C7   C7   C 0 1 N N N 32.707 11.265 10.522 -7.166 1.217  -0.635 C7   CHY 7  
CHY C8   C8   C 0 1 N N S 32.639 9.882  9.913  -5.937 0.764  -1.426 C8   CHY 8  
CHY C9   C9   C 0 1 N N N 32.694 8.732  10.977 -5.962 1.393  -2.795 C9   CHY 9  
CHY C10  C10  C 0 1 N N N 31.028 8.609  8.435  -3.570 0.504  -0.909 C10  CHY 10 
CHY C11  C11  C 0 1 N N S 29.682 8.543  7.627  -2.320 0.929  -0.183 C11  CHY 11 
CHY C12  C12  C 0 1 N N N 29.805 7.290  6.723  -1.973 2.369  -0.567 C12  CHY 12 
CHY C13  C13  C 0 1 N N N 28.579 7.035  5.824  -0.778 2.844  0.262  C13  CHY 13 
CHY C14  C14  C 0 1 N N N 28.744 5.806  4.931  -0.352 4.236  -0.208 C14  CHY 14 
CHY C15  C15  C 0 1 N N N 27.288 6.789  6.615  -1.173 2.903  1.739  C15  CHY 15 
CHY C16  C16  C 0 1 N N N 30.203 10.409 6.060  -0.171 -0.121 0.283  C16  CHY 16 
CHY C17  C17  C 0 1 N N S 29.522 11.509 5.239  1.028  -0.921 -0.155 C17  CHY 17 
CHY C18  C18  C 0 1 N N S 28.990 10.837 3.934  0.781  -2.405 0.126  C18  CHY 18 
CHY C19  C19  C 0 1 N N N 30.090 10.069 3.168  2.052  -3.212 -0.178 C19  CHY 19 
CHY C20  C20  C 0 1 N N N 29.472 9.492  1.918  1.761  -4.691 0.087  C20  CHY 20 
CHY C21  C21  C 0 1 N N N 28.145 11.578 1.763  -0.397 -4.268 -0.940 C21  CHY 21 
CHY C22  C22  C 0 1 N N N 30.064 13.825 4.661  3.440  -0.645 0.060  C22  CHY 22 
CHY C23  C23  C 0 1 N N S 30.282 16.084 4.085  5.863  -0.420 0.170  C23  CHY 23 
CHY C24  C24  C 0 1 N N N 30.609 16.319 2.585  6.361  -1.805 0.496  C24  CHY 24 
CHY C25  C25  C 0 1 N N N 30.909 17.080 5.119  6.820  0.618  0.760  C25  CHY 25 
CHY C26  C26  C 0 1 Y N N 32.451 17.172 5.345  6.391  1.997  0.331  C26  CHY 26 
CHY C27  C27  C 0 1 Y N N 33.415 16.811 4.345  5.501  2.717  1.106  C27  CHY 27 
CHY C28  C28  C 0 1 Y N N 34.807 16.925 4.614  5.108  3.982  0.712  C28  CHY 28 
CHY C29  C29  C 0 1 Y N N 35.255 17.400 5.881  5.605  4.528  -0.456 C29  CHY 29 
CHY C30  C30  C 0 1 Y N N 34.310 17.759 6.879  6.497  3.809  -1.230 C30  CHY 30 
CHY C31  C31  C 0 1 Y N N 32.916 17.647 6.612  6.893  2.546  -0.834 C31  CHY 31 
CHY N1   N1   N 0 1 N N N 31.346 9.731  9.124  -4.722 1.178  -0.720 N1   CHY 32 
CHY N2   N2   N 0 1 N N N 29.357 9.699  6.769  -1.214 0.044  -0.556 N2   CHY 33 
CHY N3   N3   N 0 1 N N N 28.302 11.896 3.102  -0.283 -2.910 -0.755 N3   CHY 34 
CHY N4   N4   N 0 1 N N N 27.304 12.397 1.112  -1.534 -4.763 -1.535 N4   CHY 35 
CHY N5   N5   N 0 1 N N N 28.793 10.543 1.147  0.525  -5.096 -0.572 N5   CHY 36 
CHY N6   N6   N 0 1 N N N 30.459 12.598 4.919  2.210  -0.474 0.586  N6   CHY 37 
CHY N7   N7   N 0 1 N N N 30.951 14.773 4.362  4.527  -0.234 0.741  N7   CHY 38 
CHY O1   O1   O 0 1 N N N 31.833 7.660  8.444  -3.540 -0.445 -1.663 O1   CHY 39 
CHY O2   O2   O 0 1 N N N 31.431 10.228 5.997  -0.198 0.375  1.389  O2   CHY 40 
CHY O3   O3   O 0 1 N N N 28.842 14.063 4.700  3.567  -1.171 -1.029 O3   CHY 41 
CHY O4   O4   O 0 1 N N N 30.439 15.391 1.748  7.571  -2.200 0.072  O4   CHY 42 
CHY O5   O5   O 0 1 N N N 30.982 17.285 2.225  5.670  -2.559 1.140  O5   CHY 43 
CHY O6   O6   O 0 1 N N N 33.082 8.888  12.557 -5.057 2.113  -3.145 O6   CHY 44 
CHY H1   H1   H 0 1 N N N 31.728 15.181 6.885  -7.310 -1.351 4.059  H1   CHY 45 
CHY H2   H2   H 0 1 N N N 30.261 14.898 8.886  -6.128 0.801  3.868  H2   CHY 46 
CHY H3   H3   H 0 1 N N N 30.742 13.089 10.538 -6.062 1.983  1.709  H3   CHY 47 
CHY H5   H5   H 0 1 N N N 34.168 11.836 8.180  -8.364 -1.136 -0.068 H5   CHY 48 
CHY H6   H6   H 0 1 N N N 33.686 13.664 6.517  -8.426 -2.320 2.090  H6   CHY 49 
CHY H71  1H7  H 0 1 N N N 31.920 11.344 11.286 -7.109 2.292  -0.459 H71  CHY 50 
CHY H72  2H7  H 0 1 N N N 33.705 11.409 10.962 -8.068 0.988  -1.202 H72  CHY 51 
CHY H8   H8   H 0 1 N N N 33.523 9.788  9.266  -5.948 -0.321 -1.525 H8   CHY 52 
CHY H9   H9   H 0 1 N N N 32.451 7.738  10.632 -6.788 1.201  -3.463 H9   CHY 53 
CHY H11  H11  H 0 1 N N N 28.868 8.524  8.367  -2.487 0.870  0.892  H11  CHY 54 
CHY H121 1H12 H 0 0 N N N 29.895 6.422  7.393  -2.829 3.014  -0.372 H121 CHY 55 
CHY H122 2H12 H 0 0 N N N 30.680 7.428  6.071  -1.719 2.412  -1.626 H122 CHY 56 
CHY H13  H13  H 0 1 N N N 28.508 7.958  5.230  0.052  2.148  0.136  H13  CHY 57 
CHY H141 1H14 H 0 0 N N N 28.200 5.963  3.988  0.500  4.574  0.383  H141 CHY 58 
CHY H142 2H14 H 0 0 N N N 28.339 4.922  5.446  -0.070 4.194  -1.260 H142 CHY 59 
CHY H143 3H14 H 0 0 N N N 29.811 5.649  4.716  -1.181 4.932  -0.081 H143 CHY 60 
CHY H151 1H15 H 0 0 N N N 26.832 5.844  6.287  -1.477 1.911  2.074  H151 CHY 61 
CHY H152 2H15 H 0 0 N N N 26.586 7.617  6.437  -0.322 3.241  2.330  H152 CHY 62 
CHY H153 3H15 H 0 0 N N N 27.521 6.730  7.688  -2.002 3.599  1.866  H153 CHY 63 
CHY H17  H17  H 0 1 N N N 28.700 11.962 5.813  1.192  -0.776 -1.223 H17  CHY 64 
CHY H18  H18  H 0 1 N N N 28.256 10.059 4.192  0.495  -2.542 1.169  H18  CHY 65 
CHY H191 1H19 H 0 0 N N N 30.502 9.265  3.796  2.333  -3.075 -1.222 H191 CHY 66 
CHY H192 2H19 H 0 0 N N N 30.909 10.753 2.901  2.863  -2.877 0.470  H192 CHY 67 
CHY H201 1H20 H 0 0 N N N 28.735 8.728  2.205  2.586  -5.294 -0.295 H201 CHY 68 
CHY H202 2H20 H 0 0 N N N 30.263 9.044  1.298  1.666  -4.852 1.161  H202 CHY 69 
CHY H23  H23  H 0 1 N N N 29.193 16.175 4.209  5.816  -0.297 -0.912 H23  CHY 70 
CHY H251 1H25 H 0 0 N N N 30.548 16.686 6.081  6.799  0.553  1.848  H251 CHY 71 
CHY H252 2H25 H 0 0 N N N 30.600 18.082 4.787  7.831  0.424  0.404  H252 CHY 72 
CHY H27  H27  H 0 1 N N N 33.082 16.451 3.383  5.112  2.290  2.019  H27  CHY 73 
CHY H28  H28  H 0 1 N N N 35.526 16.651 3.856  4.411  4.544  1.317  H28  CHY 74 
CHY H29  H29  H 0 1 N N N 36.313 17.487 6.082  5.298  5.517  -0.764 H29  CHY 75 
CHY H30  H30  H 0 1 N N N 34.649 18.117 7.840  6.885  4.236  -2.143 H30  CHY 76 
CHY H31  H31  H 0 1 N N N 32.202 17.923 7.374  7.589  1.984  -1.439 H31  CHY 77 
CHY HN1  HN1  H 0 1 N N N 30.702 10.496 9.114  -4.746 1.937  -0.117 HN1  CHY 78 
CHY HN2  HN2  H 0 1 N N N 28.395 9.969  6.723  -1.232 -0.423 -1.405 HN2  CHY 79 
CHY HN3  HN3  H 0 1 N N N 27.984 12.761 3.490  -0.891 -2.298 -1.199 HN3  CHY 80 
CHY HN41 1HN4 H 0 0 N N N 26.817 13.172 1.515  -1.633 -5.718 -1.673 HN41 CHY 81 
CHY HN42 2HN4 H 0 0 N N N 27.245 12.104 0.158  -2.236 -4.156 -1.818 HN42 CHY 82 
CHY HN6  HN6  H 0 1 N N N 31.438 12.396 4.897  2.109  -0.055 1.454  HN6  CHY 83 
CHY HN7  HN7  H 0 1 N N N 31.940 14.627 4.327  4.425  0.185  1.610  HN7  CHY 84 
CHY HO4  HO4  H 0 1 N N N 30.677 15.698 0.881  7.890  -3.089 0.281  HO4  CHY 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 
CHY C1  C2   DOUB Y N 1  
CHY C1  C6   SING Y N 2  
CHY C1  H1   SING N N 3  
CHY C2  C3   SING Y N 4  
CHY C2  H2   SING N N 5  
CHY C3  C4   DOUB Y N 6  
CHY C3  H3   SING N N 7  
CHY C4  C5   SING Y N 8  
CHY C4  C7   SING N N 9  
CHY C5  C6   DOUB Y N 10 
CHY C5  H5   SING N N 11 
CHY C6  H6   SING N N 12 
CHY C7  C8   SING N N 13 
CHY C7  H71  SING N N 14 
CHY C7  H72  SING N N 15 
CHY C8  C9   SING N N 16 
CHY C8  N1   SING N N 17 
CHY C8  H8   SING N N 18 
CHY C9  O6   DOUB N N 19 
CHY C9  H9   SING N N 20 
CHY C10 C11  SING N N 21 
CHY C10 N1   SING N N 22 
CHY C10 O1   DOUB N N 23 
CHY C11 C12  SING N N 24 
CHY C11 N2   SING N N 25 
CHY C11 H11  SING N N 26 
CHY C12 C13  SING N N 27 
CHY C12 H121 SING N N 28 
CHY C12 H122 SING N N 29 
CHY C13 C14  SING N N 30 
CHY C13 C15  SING N N 31 
CHY C13 H13  SING N N 32 
CHY C14 H141 SING N N 33 
CHY C14 H142 SING N N 34 
CHY C14 H143 SING N N 35 
CHY C15 H151 SING N N 36 
CHY C15 H152 SING N N 37 
CHY C15 H153 SING N N 38 
CHY C16 C17  SING N N 39 
CHY C16 N2   SING N N 40 
CHY C16 O2   DOUB N N 41 
CHY C17 C18  SING N N 42 
CHY C17 N6   SING N N 43 
CHY C17 H17  SING N N 44 
CHY C18 C19  SING N N 45 
CHY C18 N3   SING N N 46 
CHY C18 H18  SING N N 47 
CHY C19 C20  SING N N 48 
CHY C19 H191 SING N N 49 
CHY C19 H192 SING N N 50 
CHY C20 N5   SING N N 51 
CHY C20 H201 SING N N 52 
CHY C20 H202 SING N N 53 
CHY C21 N3   SING N N 54 
CHY C21 N4   SING N N 55 
CHY C21 N5   DOUB N N 56 
CHY C22 N6   SING N N 57 
CHY C22 N7   SING N N 58 
CHY C22 O3   DOUB N N 59 
CHY C23 C24  SING N N 60 
CHY C23 C25  SING N N 61 
CHY C23 N7   SING N N 62 
CHY C23 H23  SING N N 63 
CHY C24 O4   SING N N 64 
CHY C24 O5   DOUB N N 65 
CHY C25 C26  SING N N 66 
CHY C25 H251 SING N N 67 
CHY C25 H252 SING N N 68 
CHY C26 C27  DOUB Y N 69 
CHY C26 C31  SING Y N 70 
CHY C27 C28  SING Y N 71 
CHY C27 H27  SING N N 72 
CHY C28 C29  DOUB Y N 73 
CHY C28 H28  SING N N 74 
CHY C29 C30  SING Y N 75 
CHY C29 H29  SING N N 76 
CHY C30 C31  DOUB Y N 77 
CHY C30 H30  SING N N 78 
CHY C31 H31  SING N N 79 
CHY N1  HN1  SING N N 80 
CHY N2  HN2  SING N N 81 
CHY N3  HN3  SING N N 82 
CHY N4  HN41 SING N N 83 
CHY N4  HN42 SING N N 84 
CHY N6  HN6  SING N N 85 
CHY N7  HN7  SING N N 86 
CHY O4  HO4  SING N N 87 
# 
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 
CHY SMILES           ACDLabs              10.04 O=CC(NC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)Cc1ccccc1)C2NC(=NCC2)N)CC(C)C)Cc3ccccc3 
CHY InChI            InChI                1.02b 
;InChI=1/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1/f/h34-38,42H,32H2
;
CHY InChIKey         InChI                1.02b MRXDGVXSWIXTQL-KITSMZNXDM 
CHY SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@@H](Cc3ccccc3)C=O 
CHY SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](Cc3ccccc3)C=O 
CHY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)[C@H]([C@@H]2CCN=C(N2)N)NC(=O)N[C@@H](Cc3ccccc3)C(=O)O 
CHY SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(Cc3ccccc3)C(=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 
CHY "SYSTEMATIC NAME" ACDLabs              10.04 N-{[(1S)-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-{[(1S)-1-{[(1S)-1-benzyl-2-oxoethyl]carbamoyl}-3-methylbutyl]amino}-2-oxoethyl]carbamoyl}-L-phenylalanine                                     
CHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(1S)-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxo-ethyl]carbamoylamino]-3-phenyl-propanoic acid" 
# 
