data_JUY
#

_chem_comp.id                                   JUY
_chem_comp.name                                 "(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H25 N5 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-25
_chem_comp.pdbx_modified_date                   2019-09-20
_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                       491.562
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JUY
_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       6MK0
_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
JUY  C10  C1   C  0  1  N  N  N  18.224  42.703  41.890   2.394   1.205   0.093  C10  JUY   1  
JUY  C13  C2   C  0  1  N  N  N  17.090  45.527  43.549   5.514  -0.553   1.508  C13  JUY   2  
JUY  C15  C3   C  0  1  Y  N  N  18.375  47.869  43.627   7.943  -0.184   1.969  C15  JUY   3  
JUY  C17  C4   C  0  1  Y  N  N  17.116  49.833  43.006   9.551  -0.530   0.251  C17  JUY   4  
JUY  C20  C5   C  0  1  Y  N  N  14.693  51.053  42.308  10.005  -1.250  -2.334  C20  JUY   5  
JUY  C22  C6   C  0  1  Y  N  N  15.994  49.098  42.770   8.497  -0.894  -0.622  C22  JUY   6  
JUY  C02  C7   C  0  1  N  N  N  21.239  37.289  39.253  -4.447   3.746  -1.027  C02  JUY   7  
JUY  C04  C8   C  0  1  N  N  S  21.218  38.335  40.371  -3.654   2.782  -0.183  C04  JUY   8  
JUY  C05  C9   C  0  1  N  N  N  20.693  39.671  39.840  -2.193   2.788  -0.638  C05  JUY   9  
JUY  C06  C10  C  0  1  N  N  N  19.651  40.252  40.798  -1.364   1.906   0.298  C06  JUY  10  
JUY  C08  C11  C  0  1  N  N  N  17.965  42.136  40.499   0.956   1.199   0.541  C08  JUY  11  
JUY  C11  C12  C  0  1  N  N  N  18.237  44.230  41.761   3.224   0.323   1.028  C11  JUY  12  
JUY  C12  C13  C  0  1  N  N  N  16.902  44.842  42.194   4.684   0.329   0.573  C12  JUY  13  
JUY  C14  C14  C  0  1  Y  N  N  17.094  47.043  43.357   6.952  -0.547   1.060  C14  JUY  14  
JUY  C16  C15  C  0  1  Y  N  N  18.359  49.155  43.456   9.252  -0.169   1.577  C16  JUY  15  
JUY  C18  C16  C  0  1  Y  N  N  17.128  51.458  42.797  10.874  -0.539  -0.227  C18  JUY  16  
JUY  C19  C17  C  0  1  Y  N  N  15.692  52.053  42.615  11.086  -0.903  -1.527  C19  JUY  17  
JUY  C25  C18  C  0  1  N  N  N  22.887  38.983  42.193  -5.247   1.043   0.431  C25  JUY  18  
JUY  C27  C19  C  0  1  Y  N  N  24.352  39.068  42.642  -5.804  -0.317   0.282  C27  JUY  19  
JUY  C29  C20  C  0  1  Y  N  N  26.542  38.847  42.450  -5.968  -2.396  -0.567  C29  JUY  20  
JUY  C30  C21  C  0  1  Y  N  N  26.325  39.413  43.876  -7.027  -2.491   0.348  C30  JUY  21  
JUY  C32  C22  C  0  1  Y  N  N  27.310  39.650  44.652  -7.766  -3.670   0.449  C32  JUY  22  
JUY  C33  C23  C  0  1  Y  N  N  28.583  39.418  44.267  -7.458  -4.746  -0.350  C33  JUY  23  
JUY  C34  C24  C  0  1  Y  N  N  28.909  38.884  42.949  -6.411  -4.661  -1.259  C34  JUY  24  
JUY  C35  C25  C  0  1  Y  N  N  27.839  38.566  41.948  -5.678  -3.522  -1.374  C35  JUY  25  
JUY  N07  N1   N  0  1  N  N  N  18.665  40.962  40.004   0.035   1.912  -0.138  N07  JUY  26  
JUY  N21  N2   N  0  1  Y  N  N  14.794  49.709  42.343   8.774  -1.239  -1.884  N21  JUY  27  
JUY  N23  N3   N  0  1  Y  N  N  16.018  47.637  42.965   7.237  -0.883  -0.175  N23  JUY  28  
JUY  N24  N4   N  0  1  N  N  N  22.579  38.465  40.867  -4.206   1.433  -0.331  N24  JUY  29  
JUY  N28  N5   N  0  1  Y  N  N  25.164  38.699  41.836  -5.365  -1.207  -0.542  N28  JUY  30  
JUY  O01  O1   O  0  1  N  N  N  22.315  37.062  38.632  -5.378   3.346  -1.686  O01  JUY  31  
JUY  O03  O2   O  0  1  N  N  N  20.198  36.640  38.955  -4.119   5.047  -1.048  O03  JUY  32  
JUY  O09  O3   O  0  1  N  N  N  17.174  42.682  39.810   0.626   0.553   1.513  O09  JUY  33  
JUY  O26  O4   O  0  1  N  N  N  22.012  39.327  42.918  -5.727   1.811   1.242  O26  JUY  34  
JUY  S31  S1   S  0  1  Y  N  N  24.586  39.603  44.075  -7.155  -0.958   1.207  S31  JUY  35  
JUY  H1   H1   H  0  1  N  N  N  17.426  42.390  42.579   2.460   0.819  -0.924  H1   JUY  36  
JUY  H2   H2   H  0  1  N  N  N  19.195  42.348  42.267   2.779   2.225   0.119  H2   JUY  37  
JUY  H3   H3   H  0  1  N  N  N  16.266  45.245  44.220   5.448  -0.166   2.525  H3   JUY  38  
JUY  H4   H4   H  0  1  N  N  N  18.047  45.211  43.990   5.129  -1.572   1.482  H4   JUY  39  
JUY  H5   H5   H  0  1  N  N  N  19.278  47.377  43.956   7.677   0.088   2.980  H5   JUY  40  
JUY  H6   H6   H  0  1  N  N  N  13.729  51.438  42.008  10.186  -1.535  -3.360  H6   JUY  41  
JUY  H7   H7   H  0  1  N  N  N  20.556  37.985  41.176  -3.710   3.085   0.863  H7   JUY  42  
JUY  H8   H8   H  0  1  N  N  N  21.531  40.377  39.744  -2.128   2.402  -1.655  H8   JUY  43  
JUY  H9   H9   H  0  1  N  N  N  20.231  39.513  38.854  -1.809   3.808  -0.611  H9   JUY  44  
JUY  H10  H10  H  0  1  N  N  N  19.165  39.440  41.359  -1.429   2.293   1.315  H10  JUY  45  
JUY  H11  H11  H  0  1  N  N  N  20.135  40.946  41.501  -1.748   0.887   0.271  H11  JUY  46  
JUY  H12  H12  H  0  1  N  N  N  19.039  44.635  42.396   3.158   0.710   2.045  H12  JUY  47  
JUY  H13  H13  H  0  1  N  N  N  18.429  44.498  40.712   2.839  -0.696   1.002  H13  JUY  48  
JUY  H14  H14  H  0  1  N  N  N  16.575  45.581  41.448   5.069   1.349   0.599  H14  JUY  49  
JUY  H15  H15  H  0  1  N  N  N  16.144  44.050  42.282   4.750  -0.057  -0.444  H15  JUY  50  
JUY  H16  H16  H  0  1  N  N  N  19.252  49.734  43.641  10.035   0.114   2.265  H16  JUY  51  
JUY  H17  H17  H  0  1  N  N  N  18.029  52.054  42.786  11.699  -0.266   0.415  H17  JUY  52  
JUY  H18  H18  H  0  1  N  N  N  15.469  53.106  42.709  12.089  -0.922  -1.928  H18  JUY  53  
JUY  H19  H19  H  0  1  N  N  N  27.121  40.045  45.639  -8.580  -3.738   1.156  H19  JUY  54  
JUY  H20  H20  H  0  1  N  N  N  29.386  39.635  44.957  -8.030  -5.659  -0.270  H20  JUY  55  
JUY  H21  H21  H  0  1  N  N  N  29.943  38.714  42.689  -6.176  -5.511  -1.883  H21  JUY  56  
JUY  H22  H22  H  0  1  N  N  N  28.033  38.170  40.962  -4.868  -3.475  -2.087  H22  JUY  57  
JUY  H23  H23  H  0  1  N  N  N  18.460  40.632  39.083   0.299   2.429  -0.915  H23  JUY  58  
JUY  H24  H24  H  0  1  N  N  N  23.334  38.187  40.273  -3.822   0.821  -0.978  H24  JUY  59  
JUY  H25  H25  H  0  1  N  N  N  20.394  36.030  38.254  -4.657   5.627  -1.605  H25  JUY  60  
#   #
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
JUY  O01  C02  DOUB  N  N   1  
JUY  O03  C02  SING  N  N   2  
JUY  C02  C04  SING  N  N   3  
JUY  O09  C08  DOUB  N  N   4  
JUY  C05  C04  SING  N  N   5  
JUY  C05  C06  SING  N  N   6  
JUY  N07  C08  SING  N  N   7  
JUY  N07  C06  SING  N  N   8  
JUY  C04  N24  SING  N  N   9  
JUY  C08  C10  SING  N  N  10  
JUY  N24  C25  SING  N  N  11  
JUY  C11  C10  SING  N  N  12  
JUY  C11  C12  SING  N  N  13  
JUY  N28  C29  SING  Y  N  14  
JUY  N28  C27  DOUB  Y  N  15  
JUY  C35  C29  DOUB  Y  N  16  
JUY  C35  C34  SING  Y  N  17  
JUY  C25  C27  SING  N  N  18  
JUY  C25  O26  DOUB  N  N  19  
JUY  C12  C13  SING  N  N  20  
JUY  C20  N21  DOUB  Y  N  21  
JUY  C20  C19  SING  Y  N  22  
JUY  N21  C22  SING  Y  N  23  
JUY  C29  C30  SING  Y  N  24  
JUY  C19  C18  DOUB  Y  N  25  
JUY  C27  S31  SING  Y  N  26  
JUY  C22  N23  DOUB  Y  N  27  
JUY  C22  C17  SING  Y  N  28  
JUY  C18  C17  SING  Y  N  29  
JUY  C34  C33  DOUB  Y  N  30  
JUY  N23  C14  SING  Y  N  31  
JUY  C17  C16  DOUB  Y  N  32  
JUY  C14  C13  SING  N  N  33  
JUY  C14  C15  DOUB  Y  N  34  
JUY  C16  C15  SING  Y  N  35  
JUY  C30  S31  SING  Y  N  36  
JUY  C30  C32  DOUB  Y  N  37  
JUY  C33  C32  SING  Y  N  38  
JUY  C10  H1   SING  N  N  39  
JUY  C10  H2   SING  N  N  40  
JUY  C13  H3   SING  N  N  41  
JUY  C13  H4   SING  N  N  42  
JUY  C15  H5   SING  N  N  43  
JUY  C20  H6   SING  N  N  44  
JUY  C04  H7   SING  N  N  45  
JUY  C05  H8   SING  N  N  46  
JUY  C05  H9   SING  N  N  47  
JUY  C06  H10  SING  N  N  48  
JUY  C06  H11  SING  N  N  49  
JUY  C11  H12  SING  N  N  50  
JUY  C11  H13  SING  N  N  51  
JUY  C12  H14  SING  N  N  52  
JUY  C12  H15  SING  N  N  53  
JUY  C16  H16  SING  N  N  54  
JUY  C18  H17  SING  N  N  55  
JUY  C19  H18  SING  N  N  56  
JUY  C32  H19  SING  N  N  57  
JUY  C33  H20  SING  N  N  58  
JUY  C34  H21  SING  N  N  59  
JUY  C35  H22  SING  N  N  60  
JUY  N07  H23  SING  N  N  61  
JUY  N24  H24  SING  N  N  62  
JUY  O03  H25  SING  N  N  63  
#   #
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
JUY  SMILES            ACDLabs               12.01  "C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O)CCCc3ccc4c(n3)nccc4"  
JUY  InChI             InChI                 1.03   "InChI=1S/C25H25N5O4S/c31-21(10-4-1-7-17-12-11-16-6-5-14-27-22(16)28-17)26-15-13-19(25(33)34)29-23(32)24-30-18-8-2-3-9-20(18)35-24/h2-3,5-6,8-9,11-12,14,19H,1,4,7,10,13,15H2,(H,26,31)(H,29,32)(H,33,34)/t19-/m0/s1"  
JUY  InChIKey          InChI                 1.03   WHGYZWMTBKTNLT-IBGZPJMESA-N  
JUY  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H](CCNC(=O)CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3"  
JUY  SMILES            CACTVS                3.385  "OC(=O)[CH](CCNC(=O)CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3"  
JUY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)nc(s2)C(=O)N[C@@H](CCNC(=O)CCCCc3ccc4cccnc4n3)C(=O)O"  
JUY  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)nc(s2)C(=O)NC(CCNC(=O)CCCCc3ccc4cccnc4n3)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
JUY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid"  
JUY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S})-2-(1,3-benzothiazol-2-ylcarbonylamino)-4-[5-(1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JUY  "Create component"  2018-09-25  RCSB  
JUY  "Initial release"   2019-09-25  RCSB  
##
