data_CX1
# 
_chem_comp.id                                    CX1 
_chem_comp.name                                  N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H35 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-07 
_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                        613.660 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CX1 
_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        3C72 
_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 
CX1 C40  C40  C 0 1 Y N N 3.110 17.973 26.842 -2.673 -2.787 1.613  C40  CX1 1  
CX1 C41  C41  C 0 1 Y N N 2.819 19.339 26.894 -1.467 -3.292 2.059  C41  CX1 2  
CX1 C42  C42  C 0 1 Y N N 3.810 20.265 27.265 -0.908 -4.399 1.438  C42  CX1 3  
CX1 O47  O47  O 0 1 N N N 3.524 21.614 27.311 0.279  -4.898 1.875  O47  CX1 4  
CX1 C43  C43  C 0 1 Y N N 5.095 19.797 27.583 -1.561 -4.997 0.370  C43  CX1 5  
CX1 C44  C44  C 0 1 Y N N 5.397 18.431 27.525 -2.767 -4.488 -0.072 C44  CX1 6  
CX1 C39  C39  C 0 1 Y N N 4.406 17.515 27.149 -3.323 -3.385 0.549  C39  CX1 7  
CX1 C24  C24  C 0 1 N N N 4.720 16.001 27.096 -4.639 -2.832 0.065  C24  CX1 8  
CX1 C23  C23  C 0 1 N N S 5.427 15.491 25.818 -4.383 -1.777 -1.013 C23  CX1 9  
CX1 C25  C25  C 0 1 N N N 4.748 14.218 25.268 -5.699 -1.314 -1.584 C25  CX1 10 
CX1 O26  O26  O 0 1 N N N 5.208 13.120 25.672 -6.520 -2.193 -2.179 O26  CX1 11 
CX1 O27  O27  O 0 1 N N N 3.813 14.352 24.446 -6.015 -0.150 -1.506 O27  CX1 12 
CX1 N22  N22  N 0 1 N N N 5.531 16.498 24.727 -3.678 -0.637 -0.424 N22  CX1 13 
CX1 C20  C20  C 0 1 N N N 6.710 16.838 24.198 -2.914 0.157  -1.200 C20  CX1 14 
CX1 O21  O21  O 0 1 N N N 7.775 16.364 24.571 -2.810 -0.072 -2.386 O21  CX1 15 
CX1 C18  C18  C 0 1 N N S 6.657 17.868 23.063 -2.188 1.330  -0.593 C18  CX1 16 
CX1 C19  C19  C 0 1 N N N 7.450 17.363 21.804 -3.202 2.290  0.032  C19  CX1 17 
CX1 C33  C33  C 0 1 Y N N 7.653 18.460 20.699 -2.472 3.367  0.792  C33  CX1 18 
CX1 C34  C34  C 0 1 Y N N 8.775 18.443 19.869 -2.104 4.536  0.151  C34  CX1 19 
CX1 C35  C35  C 0 1 Y N N 8.966 19.424 18.922 -1.434 5.524  0.848  C35  CX1 20 
CX1 C36  C36  C 0 1 Y N N 8.036 20.423 18.745 -1.132 5.344  2.185  C36  CX1 21 
CX1 C37  C37  C 0 1 Y N N 6.905 20.448 19.545 -1.501 4.175  2.825  C37  CX1 22 
CX1 C38  C38  C 0 1 Y N N 6.720 19.480 20.522 -2.176 3.190  2.130  C38  CX1 23 
CX1 N16  N16  N 0 1 N N N 7.140 19.205 23.511 -1.433 2.029  -1.636 N16  CX1 24 
CX1 C17  C17  C 0 1 N N N 8.570 19.557 23.626 -2.142 2.740  -2.703 C17  CX1 25 
CX1 C14  C14  C 0 1 N N N 6.251 20.176 23.785 -0.085 2.018  -1.614 C14  CX1 26 
CX1 O15  O15  O 0 1 N N N 5.039 20.013 23.741 0.540  2.690  -2.408 O15  CX1 27 
CX1 C12  C12  C 0 1 N N S 6.824 21.537 24.215 0.645  1.171  -0.604 C12  CX1 28 
CX1 C13  C13  C 0 1 N N N 5.995 22.168 25.386 0.438  1.754  0.795  C13  CX1 29 
CX1 C28  C28  C 0 1 Y N N 6.608 23.494 25.910 1.027  0.820  1.821  C28  CX1 30 
CX1 C29  C29  C 0 1 Y N N 7.101 23.706 27.142 1.942  1.144  2.754  C29  CX1 31 
CX1 N30  N30  N 0 1 Y N N 7.551 24.964 27.230 2.197  0.006  3.471  N30  CX1 32 
CX1 C31  C31  C 0 1 Y N N 7.311 25.528 26.056 1.428  -0.974 2.951  C31  CX1 33 
CX1 N32  N32  N 0 1 Y N N 6.742 24.636 25.243 0.727  -0.479 1.967  N32  CX1 34 
CX1 N10  N10  N 0 1 N N N 6.889 22.523 23.109 2.076  1.158  -0.921 N10  CX1 35 
CX1 C9   C9   C 0 1 N N N 8.057 23.007 22.671 2.845  0.127  -0.519 C9   CX1 36 
CX1 O11  O11  O 0 1 N N N 9.146 22.651 23.148 2.353  -0.791 0.107  O11  CX1 37 
CX1 O8   O8   O 0 1 N N N 8.054 23.996 21.707 4.160  0.116  -0.810 O8   CX1 38 
CX1 C7   C7   C 0 1 N N N 7.992 23.781 20.298 4.928  -1.026 -0.345 C7   CX1 39 
CX1 C5   C5   C 0 1 Y N N 7.273 24.744 19.622 6.367  -0.866 -0.761 C5   CX1 40 
CX1 C6   C6   C 0 1 Y N N 7.340 26.070 20.069 7.260  -0.219 0.074  C6   CX1 41 
CX1 C1   C1   C 0 1 Y N N 6.604 27.059 19.435 8.580  -0.072 -0.308 C1   CX1 42 
CX1 C2   C2   C 0 1 Y N N 5.796 26.719 18.350 9.008  -0.572 -1.524 C2   CX1 43 
CX1 C3   C3   C 0 1 Y N N 5.721 25.390 17.925 8.116  -1.219 -2.358 C3   CX1 44 
CX1 C4   C4   C 0 1 Y N N 6.451 24.389 18.566 6.797  -1.371 -1.974 C4   CX1 45 
CX1 H40  H40  H 0 1 N N N 2.340 17.268 26.566 -3.111 -1.928 2.099  H40  CX1 46 
CX1 H41  H41  H 0 1 N N N 1.826 19.686 26.648 -0.960 -2.825 2.890  H41  CX1 47 
CX1 HO47 HO47 H 0 0 N N N 3.458 21.894 28.217 0.192  -5.573 2.562  HO47 CX1 48 
CX1 H43  H43  H 0 1 N N N 5.861 20.500 27.876 -1.128 -5.859 -0.115 H43  CX1 49 
CX1 H44  H44  H 0 1 N N N 6.390 18.085 27.769 -3.277 -4.953 -0.903 H44  CX1 50 
CX1 H24  H24  H 0 1 N N N 5.380 15.775 27.946 -5.241 -3.640 -0.352 H24  CX1 51 
CX1 H24A H24A H 0 0 N N N 3.744 15.494 27.118 -5.171 -2.376 0.900  H24A CX1 52 
CX1 H23  H23  H 0 1 N N N 6.453 15.265 26.144 -3.775 -2.210 -1.808 H23  CX1 53 
CX1 HO26 HO26 H 0 0 N N N 4.737 12.407 25.257 -7.353 -1.849 -2.530 HO26 CX1 54 
CX1 HN22 HN22 H 0 0 N N N 4.698 16.931 24.381 -3.760 -0.453 0.525  HN22 CX1 55 
CX1 H18  H18  H 0 1 N N N 5.603 17.985 22.771 -1.502 0.975  0.176  H18  CX1 56 
CX1 H19  H19  H 0 1 N N N 8.443 17.029 22.139 -3.805 2.744  -0.754 H19  CX1 57 
CX1 H19A H19A H 0 0 N N N 6.856 16.556 21.351 -3.850 1.740  0.714  H19A CX1 58 
CX1 H34  H34  H 0 1 N N N 9.502 17.651 19.971 -2.339 4.676  -0.893 H34  CX1 59 
CX1 H35  H35  H 0 1 N N N 9.856 19.409 18.311 -1.145 6.437  0.348  H35  CX1 60 
CX1 H36  H36  H 0 1 N N N 8.186 21.180 17.990 -0.608 6.115  2.729  H36  CX1 61 
CX1 H37  H37  H 0 1 N N N 6.165 21.223 19.408 -1.265 4.035  3.870  H37  CX1 62 
CX1 H38  H38  H 0 1 N N N 5.844 19.518 21.152 -2.464 2.277  2.630  H38  CX1 63 
CX1 H17  H17  H 0 1 N N N 9.009 19.644 22.621 -2.384 3.749  -2.368 H17  CX1 64 
CX1 H17A H17A H 0 0 N N N 8.670 20.517 24.154 -1.508 2.794  -3.588 H17A CX1 65 
CX1 H17B H17B H 0 0 N N N 9.097 18.772 24.188 -3.061 2.207  -2.945 H17B CX1 66 
CX1 H12  H12  H 0 1 N N N 7.850 21.319 24.548 0.257  0.153  -0.635 H12  CX1 67 
CX1 H13  H13  H 0 1 N N N 4.979 22.377 25.019 0.932  2.724  0.862  H13  CX1 68 
CX1 H13A H13A H 0 0 N N N 5.994 21.449 26.219 -0.628 1.875  0.984  H13A CX1 69 
CX1 H29  H29  H 0 1 N N N 7.130 22.976 27.937 2.390  2.115  2.906  H29  CX1 70 
CX1 H31  H31  H 0 1 N N N 7.540 26.551 25.797 1.395  -1.998 3.295  H31  CX1 71 
CX1 HN10 HN10 H 0 0 N N N 6.040 22.833 22.681 2.469  1.891  -1.420 HN10 CX1 72 
CX1 H7   H7   H 0 1 N N N 9.020 23.784 19.906 4.868  -1.086 0.742  H7   CX1 73 
CX1 H7A  H7A  H 0 1 N N N 7.478 22.822 20.139 4.523  -1.939 -0.782 H7A  CX1 74 
CX1 H6   H6   H 0 1 N N N 7.968 26.323 20.911 6.925  0.172  1.023  H6   CX1 75 
CX1 H1   H1   H 0 1 N N N 6.656 28.082 19.778 9.278  0.434  0.344  H1   CX1 76 
CX1 H2   H2   H 0 1 N N N 5.229 27.483 17.839 10.040 -0.457 -1.822 H2   CX1 77 
CX1 H3   H3   H 0 1 N N N 5.088 25.134 17.088 8.450  -1.609 -3.308 H3   CX1 78 
CX1 H4   H4   H 0 1 N N N 6.377 23.360 18.246 6.099  -1.877 -2.625 H4   CX1 79 
CX1 HN30 HN30 H 0 0 N N N 7.982 25.392 28.024 2.814  -0.079 4.214  HN30 CX1 80 
# 
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 
CX1 C40 C41  DOUB Y N 1  
CX1 C40 C39  SING Y N 2  
CX1 C40 H40  SING N N 3  
CX1 C41 C42  SING Y N 4  
CX1 C41 H41  SING N N 5  
CX1 C42 O47  SING N N 6  
CX1 C42 C43  DOUB Y N 7  
CX1 O47 HO47 SING N N 8  
CX1 C44 C43  SING N N 9  
CX1 C43 H43  SING Y N 10 
CX1 C39 C44  DOUB N N 11 
CX1 C44 H44  SING Y N 12 
CX1 C24 C39  SING N N 13 
CX1 C23 C24  SING N N 14 
CX1 C24 H24  SING N N 15 
CX1 C24 H24A SING N N 16 
CX1 N22 C23  SING N N 17 
CX1 C25 C23  SING N N 18 
CX1 C23 H23  SING N N 19 
CX1 O27 C25  DOUB N N 20 
CX1 C25 O26  SING N N 21 
CX1 O26 HO26 SING N N 22 
CX1 C20 N22  SING N N 23 
CX1 N22 HN22 SING N N 24 
CX1 C18 C20  SING N N 25 
CX1 C20 O21  DOUB N N 26 
CX1 C19 C18  SING N N 27 
CX1 C18 N16  SING N N 28 
CX1 C18 H18  SING N N 29 
CX1 C33 C19  SING N N 30 
CX1 C19 H19  SING N N 31 
CX1 C19 H19A SING N N 32 
CX1 C34 C33  DOUB Y N 33 
CX1 C38 C33  SING N N 34 
CX1 C35 C34  SING Y N 35 
CX1 C34 H34  SING N N 36 
CX1 C36 C35  DOUB Y N 37 
CX1 C35 H35  SING Y N 38 
CX1 C36 C37  SING N N 39 
CX1 C36 H36  SING Y N 40 
CX1 C37 C38  DOUB N N 41 
CX1 C37 H37  SING Y N 42 
CX1 C38 H38  SING N N 43 
CX1 N16 C17  SING N N 44 
CX1 N16 C14  SING N N 45 
CX1 C17 H17  SING N N 46 
CX1 C17 H17A SING N N 47 
CX1 C17 H17B SING N N 48 
CX1 O15 C14  DOUB N N 49 
CX1 C14 C12  SING N N 50 
CX1 N10 C12  SING N N 51 
CX1 C12 C13  SING N N 52 
CX1 C12 H12  SING N N 53 
CX1 C13 C28  SING N N 54 
CX1 C13 H13  SING N N 55 
CX1 C13 H13A SING Y N 56 
CX1 N32 C28  SING Y N 57 
CX1 C28 C29  DOUB N N 58 
CX1 C29 N30  SING N N 59 
CX1 C29 H29  SING Y N 60 
CX1 C31 N30  SING N N 61 
CX1 N32 C31  DOUB Y N 62 
CX1 C31 H31  SING Y N 63 
CX1 C9  N10  SING N N 64 
CX1 N10 HN10 SING N N 65 
CX1 O8  C9   SING N N 66 
CX1 C9  O11  DOUB N N 67 
CX1 C7  O8   SING N N 68 
CX1 C5  C7   SING N N 69 
CX1 C7  H7   SING N N 70 
CX1 C7  H7A  SING N N 71 
CX1 C4  C5   DOUB N N 72 
CX1 C5  C6   SING Y N 73 
CX1 C1  C6   DOUB N N 74 
CX1 C6  H6   SING Y N 75 
CX1 C2  C1   SING N N 76 
CX1 C1  H1   SING Y N 77 
CX1 C3  C2   DOUB N N 78 
CX1 C2  H2   SING Y N 79 
CX1 C3  C4   SING Y N 80 
CX1 C3  H3   SING N N 81 
CX1 C4  H4   SING Y N 82 
CX1 N30 HN30 SING N N 83 
# 
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 
CX1 SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2ncnc2)C)Cc3ccccc3)Cc4ccc(O)cc4 
CX1 InChI            InChI                1.02b 
;InChI=1/C33H35N5O7/c1-38(31(41)27(18-25-19-34-21-35-25)37-33(44)45-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)30(40)36-28(32(42)43)16-23-12-14-26(39)15-13-23/h2-15,19,21,27-29,39H,16-18,20H2,1H3,(H,34,35)(H,36,40)(H,37,44)(H,42,43)/t27-,28-,29-/m0/s1/f/h34,36-37,42H
;
CX1 InChIKey         InChI                1.02b CPZRYRVSOCXUSE-OSXGPXSZDK 
CX1 SMILES_CANONICAL CACTVS               3.341 CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4 
CX1 SMILES           CACTVS               3.341 CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(=O)[CH](Cc3c[nH]cn3)NC(=O)OCc4ccccc4 
CX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4 
CX1 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4 
# 
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 
CX1 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine                                                                                           
CX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-phenylmethoxycarbonylamino-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]propanoic acid" 
# 
