data_CST
# 
_chem_comp.id                                    CST 
_chem_comp.name                                  [[PHENYLALANINE-CARBONYL-AMINO-2-(2-AMINO-1,4,5,6-TETRAHYDRO-PYRIMIDIN-4-YL)-1-ACETALDEHYDYL]-2-ISOBUTYL-GLYCYL]PHENYLALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H41 N7 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        623.700 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CST 
_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        1SGC 
_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 
CST C1   C1   C 0 1 Y N N -20.245 20.516 23.337 3.855  3.150  -4.236 C1   CST 1  
CST C2   C2   C 0 1 Y N N -19.777 20.763 24.623 3.978  1.779  -4.360 C2   CST 2  
CST C3   C3   C 0 1 Y N N -18.443 20.497 24.923 3.064  1.067  -5.114 C3   CST 3  
CST C4   C4   C 0 1 Y N N -17.596 19.946 23.926 2.026  1.727  -5.745 C4   CST 4  
CST C5   C5   C 0 1 Y N N -18.032 19.718 22.650 1.906  3.099  -5.626 C5   CST 5  
CST C6   C6   C 0 1 Y N N -19.398 19.999 22.343 2.817  3.810  -4.868 C6   CST 6  
CST C7   C7   C 0 1 N N N -16.137 19.674 24.272 1.030  0.952  -6.568 C7   CST 7  
CST C8   C8   C 0 1 N N S -15.468 20.619 25.204 -0.132 0.509  -5.677 C8   CST 8  
CST C9   C9   C 0 1 N N N -14.140 20.278 25.971 -1.128 -0.265 -6.499 C9   CST 9  
CST C10  C10  C 0 1 N N N -15.523 23.024 24.899 -0.251 -0.361 -3.404 C10  CST 10 
CST C11  C11  C 0 1 N N S -15.126 24.259 24.135 0.271  -1.235 -2.293 C11  CST 11 
CST C12  C12  C 0 1 N N N -13.945 25.007 24.856 0.257  -2.697 -2.745 C12  CST 12 
CST C13  C13  C 0 1 N N N -13.383 26.101 23.941 0.843  -3.577 -1.639 C13  CST 13 
CST C14  C14  C 0 1 N N N -12.516 27.073 24.748 0.727  -5.048 -2.044 C14  CST 14 
CST C15  C15  C 0 1 N N N -12.594 25.470 22.814 2.316  -3.221 -1.430 C15  CST 15 
CST C16  C16  C 0 1 N N N -17.299 25.039 23.354 -0.114 -0.428 -0.027 C16  CST 16 
CST C17  C17  C 0 1 N N S -18.398 26.094 23.489 -0.989 -0.268 1.189  C17  CST 17 
CST C18  C18  C 0 1 N N S -19.241 25.772 24.716 -2.255 0.501  0.808  C18  CST 18 
CST C19  C19  C 0 1 N N N -19.877 24.394 24.794 -3.134 0.672  2.049  C19  CST 19 
CST C20  C20  C 0 1 N N N -21.182 24.423 25.523 -4.503 1.209  1.605  C20  CST 20 
CST C21  C21  C 0 1 N N N -21.548 26.816 24.889 -4.258 -0.336 -0.277 C21  CST 21 
CST C22  C22  C 0 1 N N N -19.621 27.259 21.712 -0.518 0.243  3.524  C22  CST 22 
CST C23  C23  C 0 1 N N S -21.685 28.158 20.826 -0.129 0.676  5.890  C23  CST 23 
CST C24  C24  C 0 1 N N N -23.065 27.493 20.861 -1.222 1.603  6.355  C24  CST 24 
CST C25  C25  C 0 1 N N N -21.308 28.936 19.567 1.135  0.927  6.713  C25  CST 25 
CST C26  C26  C 0 1 Y N N -21.025 28.068 18.344 2.229  0.001  6.249  C26  CST 26 
CST C27  C27  C 0 1 Y N N -19.896 27.245 18.297 3.087  0.395  5.239  C27  CST 27 
CST C28  C28  C 0 1 Y N N -19.994 25.909 17.852 4.090  -0.454 4.812  C28  CST 28 
CST C29  C29  C 0 1 Y N N -21.246 25.459 17.384 4.236  -1.698 5.396  C29  CST 29 
CST C30  C30  C 0 1 Y N N -22.138 26.428 16.865 3.379  -2.092 6.407  C30  CST 30 
CST C31  C31  C 0 1 Y N N -22.114 27.675 17.546 2.379  -1.241 6.836  C31  CST 31 
CST N1   N1   N 0 1 N N N -15.135 21.862 24.416 0.376  -0.339 -4.597 N1   CST 32 
CST N2   N2   N 0 1 N N N -16.244 25.246 24.147 -0.578 -1.081 -1.110 N2   CST 33 
CST N3   N3   N 0 1 N N N -20.218 26.922 24.846 -2.971 -0.233 -0.228 N3   CST 34 
CST N4   N4   N 0 1 N N N -22.333 27.823 24.624 -4.829 -1.037 -1.313 N4   CST 35 
CST N5   N5   N 0 1 N N N -22.022 25.585 25.200 -5.077 0.230  0.670  N5   CST 36 
CST N6   N6   N 0 1 N N N -19.265 26.089 22.329 -0.259 0.472  2.221  N6   CST 37 
CST N7   N7   N 0 1 N N N -20.688 27.063 20.987 0.152  0.924  4.474  N7   CST 38 
CST O1   O1   O 0 1 N N N -14.149 19.230 26.958 -2.036 0.310  -7.051 O1   CST 39 
CST O2   O2   O 0 1 N N N -16.228 23.143 25.957 -1.237 0.322  -3.225 O2   CST 40 
CST O3   O3   O 0 1 N N N -17.474 24.089 22.639 1.008  0.030  -0.031 O3   CST 41 
CST O4   O4   O 0 1 N N N -19.193 28.378 22.056 -1.357 -0.576 3.843  O4   CST 42 
CST O5   O5   O 0 1 N N N -23.154 26.394 21.508 -1.972 1.258  7.238  O5   CST 43 
CST O6   O6   O 0 1 N N N -24.088 28.278 20.817 -1.364 2.811  5.788  O6   CST 44 
CST O9   O9   O 0 1 N N N -13.223 21.346 26.795 -1.008 -1.597 -6.619 O9   CST 45 
CST H1   H1   H 0 1 N N N -21.300 20.732 23.102 4.568  3.706  -3.646 H1   CST 46 
CST H2   H2   H 0 1 N N N -20.454 21.164 25.394 4.789  1.263  -3.866 H2   CST 47 
CST H3   H3   H 0 1 N N N -18.063 20.719 25.934 3.161  -0.003 -5.210 H3   CST 48 
CST H5   H5   H 0 1 N N N -17.317 19.327 21.905 1.095  3.615  -6.120 H5   CST 49 
CST H6   H6   H 0 1 N N N -19.801 19.815 21.332 2.720  4.881  -4.772 H6   CST 50 
CST H71  1H7  H 0 1 N N N -16.037 18.635 24.664 1.515  0.074  -6.994 H71  CST 51 
CST H72  2H7  H 0 1 N N N -15.542 19.598 23.331 0.652  1.584  -7.371 H72  CST 52 
CST H8   H8   H 0 1 N N N -16.227 20.654 26.019 -0.617 1.387  -5.250 H8   CST 53 
CST H11  H11  H 0 1 N N N -14.849 23.924 23.108 1.291  -0.940 -2.048 H11  CST 54 
CST H121 1H12 H 0 0 N N N -14.249 25.409 25.850 0.856  -2.803 -3.649 H121 CST 55 
CST H122 2H12 H 0 0 N N N -13.152 24.302 25.201 -0.768 -3.004 -2.949 H122 CST 56 
CST H13  H13  H 0 1 N N N -14.225 26.681 23.497 0.293  -3.411 -0.713 H13  CST 57 
CST H141 1H14 H 0 0 N N N -12.107 27.868 24.082 1.144  -5.676 -1.256 H141 CST 58 
CST H142 2H14 H 0 0 N N N -13.068 27.500 25.617 -0.322 -5.302 -2.193 H142 CST 59 
CST H143 3H14 H 0 0 N N N -11.710 26.544 25.309 1.276  -5.215 -2.970 H143 CST 60 
CST H151 1H15 H 0 0 N N N -12.185 26.265 22.148 2.844  -3.283 -2.381 H151 CST 61 
CST H152 2H15 H 0 0 N N N -11.796 24.787 23.190 2.392  -2.207 -1.038 H152 CST 62 
CST H153 3H15 H 0 0 N N N -13.195 24.719 22.250 2.761  -3.919 -0.721 H153 CST 63 
CST H17  H17  H 0 1 N N N -17.917 27.096 23.581 -1.262 -1.251 1.572  H17  CST 64 
CST H18  H18  H 0 1 N N N -18.566 25.687 25.599 -1.978 1.483  0.426  H18  CST 65 
CST H191 1H19 H 0 0 N N N -19.988 23.941 23.781 -3.261 -0.290 2.544  H191 CST 66 
CST H192 2H19 H 0 0 N N N -19.178 23.649 25.242 -2.667 1.380  2.734  H192 CST 67 
CST H201 1H20 H 0 0 N N N -21.744 23.474 25.356 -5.155 1.322  2.471  H201 CST 68 
CST H202 2H20 H 0 0 N N N -21.017 24.353 26.623 -4.379 2.171  1.106  H202 CST 69 
CST H23  H23  H 0 1 N N N -21.703 28.926 21.633 -0.448 -0.357 6.021  H23  CST 70 
CST H251 1H25 H 0 0 N N N -22.090 29.694 19.331 1.455  1.961  6.582  H251 CST 71 
CST H252 2H25 H 0 0 N N N -20.443 29.609 19.772 0.926  0.743  7.767  H252 CST 72 
CST H27  H27  H 0 1 N N N -18.921 27.652 18.613 2.973  1.367  4.782  H27  CST 73 
CST H28  H28  H 0 1 N N N -19.119 25.237 17.869 4.759  -0.146 4.023  H28  CST 74 
CST H29  H29  H 0 1 N N N -21.517 24.390 17.422 5.020  -2.363 5.063  H29  CST 75 
CST H30  H30  H 0 1 N N N -22.796 26.228 16.002 3.493  -3.065 6.863  H30  CST 76 
CST H31  H31  H 0 1 N N N -22.971 28.362 17.451 1.709  -1.549 7.626  H31  CST 77 
CST HN1  HN1  H 0 1 N N N -14.632 21.918 23.530 1.164  -0.886 -4.740 HN1  CST 78 
CST HN2  HN2  H 0 1 N N N -16.288 26.090 24.716 -1.476 -1.450 -1.106 HN2  CST 79 
CST HN41 1HN4 H 0 0 N N N -23.349 27.742 24.656 -4.267 -1.444 -1.991 HN41 CST 80 
CST HN42 2HN4 H 0 0 N N N -22.079 28.179 23.702 -5.793 -1.125 -1.366 HN42 CST 81 
CST HN5  HN5  H 0 1 N N N -22.670 25.705 25.977 -6.015 -0.011 0.721  HN5  CST 82 
CST HN6  HN6  H 0 1 N N N -20.118 25.586 22.572 0.409  1.126  1.967  HN6  CST 83 
CST HN7  HN7  H 0 1 N N N -20.738 26.129 20.579 0.821  1.579  4.220  HN7  CST 84 
CST HO6  HO6  H 0 1 N N N -24.943 27.865 20.838 -2.066 3.406  6.086  HO6  CST 85 
CST HO9  HO9  H 0 1 N N N -12.420 21.139 27.258 -1.647 -2.094 -7.147 HO9  CST 86 
# 
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 
CST C1  C2   DOUB Y N 1  
CST C1  C6   SING Y N 2  
CST C1  H1   SING N N 3  
CST C2  C3   SING Y N 4  
CST C2  H2   SING N N 5  
CST C3  C4   DOUB Y N 6  
CST C3  H3   SING N N 7  
CST C4  C5   SING Y N 8  
CST C4  C7   SING N N 9  
CST C5  C6   DOUB Y N 10 
CST C5  H5   SING N N 11 
CST C6  H6   SING N N 12 
CST C7  C8   SING N N 13 
CST C7  H71  SING N N 14 
CST C7  H72  SING N N 15 
CST C8  C9   SING N N 16 
CST C8  N1   SING N N 17 
CST C8  H8   SING N N 18 
CST C9  O1   DOUB N N 19 
CST C9  O9   SING N N 20 
CST C10 C11  SING N N 21 
CST C10 N1   SING N N 22 
CST C10 O2   DOUB N N 23 
CST C11 C12  SING N N 24 
CST C11 N2   SING N N 25 
CST C11 H11  SING N N 26 
CST C12 C13  SING N N 27 
CST C12 H121 SING N N 28 
CST C12 H122 SING N N 29 
CST C13 C14  SING N N 30 
CST C13 C15  SING N N 31 
CST C13 H13  SING N N 32 
CST C14 H141 SING N N 33 
CST C14 H142 SING N N 34 
CST C14 H143 SING N N 35 
CST C15 H151 SING N N 36 
CST C15 H152 SING N N 37 
CST C15 H153 SING N N 38 
CST C16 C17  SING N N 39 
CST C16 N2   SING N N 40 
CST C16 O3   DOUB N N 41 
CST C17 C18  SING N N 42 
CST C17 N6   SING N N 43 
CST C17 H17  SING N N 44 
CST C18 C19  SING N N 45 
CST C18 N3   SING N N 46 
CST C18 H18  SING N N 47 
CST C19 C20  SING N N 48 
CST C19 H191 SING N N 49 
CST C19 H192 SING N N 50 
CST C20 N5   SING N N 51 
CST C20 H201 SING N N 52 
CST C20 H202 SING N N 53 
CST C21 N3   DOUB N N 54 
CST C21 N4   SING N N 55 
CST C21 N5   SING N N 56 
CST C22 N6   SING N N 57 
CST C22 N7   SING N N 58 
CST C22 O4   DOUB N N 59 
CST C23 C24  SING N N 60 
CST C23 C25  SING N N 61 
CST C23 N7   SING N N 62 
CST C23 H23  SING N N 63 
CST C24 O5   DOUB N N 64 
CST C24 O6   SING N N 65 
CST C25 C26  SING N N 66 
CST C25 H251 SING N N 67 
CST C25 H252 SING N N 68 
CST C26 C27  DOUB Y N 69 
CST C26 C31  SING Y N 70 
CST C27 C28  SING Y N 71 
CST C27 H27  SING N N 72 
CST C28 C29  DOUB Y N 73 
CST C28 H28  SING N N 74 
CST C29 C30  SING Y N 75 
CST C29 H29  SING N N 76 
CST C30 C31  DOUB Y N 77 
CST C30 H30  SING N N 78 
CST C31 H31  SING N N 79 
CST N1  HN1  SING N N 80 
CST N2  HN2  SING N N 81 
CST N4  HN41 SING N N 82 
CST N4  HN42 SING N N 83 
CST N5  HN5  SING N N 84 
CST N6  HN6  SING N N 85 
CST N7  HN7  SING N N 86 
CST O6  HO6  SING N N 87 
CST O9  HO9  SING N N 88 
# 
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 
CST SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)Cc1ccccc1)C2N=C(NCC2)N)CC(C)C)Cc3ccccc3 
CST InChI            InChI                1.02b 
;InChI=1/C31H41N7O7/c1-18(2)15-22(26(39)35-23(28(41)42)16-19-9-5-3-6-10-19)34-27(40)25(21-13-14-33-30(32)36-21)38-31(45)37-24(29(43)44)17-20-11-7-4-8-12-20/h3-12,18,21-25H,13-17H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)(H,43,44)(H3,32,33,36)(H2,37,38,45)/t21-,22-,23-,24-,25-/m0/s1/f/h33-35,37-38,41,43H,32H2
;
CST InChIKey         InChI                1.02b MNHUFUWSOBLOCE-NAKSYSAZDR 
CST 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]2CCNC(=N2)N)C(=O)N[C@@H](Cc3ccccc3)C(O)=O 
CST SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCNC(=N2)N)C(=O)N[CH](Cc3ccccc3)C(O)=O 
CST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H]([C@@H]2CCNC(=N2)N)NC(=O)N[C@@H](Cc3ccccc3)C(=O)O 
CST SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(C2CCNC(=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 
CST "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)acetyl]-L-leucyl-L-phenylalanine                                                              
CST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-[[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]carbamoylamino]ethanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid" 
# 
