data_CV5
#

_chem_comp.id                                   CV5
_chem_comp.name                                 "(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H32 N4 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-12-06
_chem_comp.pdbx_modified_date                   2020-04-03
_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                       528.599
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CV5
_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       6F6V
_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
CV5  C4   C1   C  0  1  Y  N  N  41.376   -4.906  27.559   6.353  -0.164   1.599  C4   CV5   1  
CV5  C5   C2   C  0  1  Y  N  N  42.594   -4.224  27.713   5.010   0.012   1.921  C5   CV5   2  
CV5  C6   C3   C  0  1  Y  N  N  42.621   -6.930  27.316   6.078   1.220  -0.340  C6   CV5   3  
CV5  C11  C4   C  0  1  Y  N  N  43.833   -6.220  27.504   4.709   1.388  -0.014  C11  CV5   4  
CV5  C7   C5   C  0  1  Y  N  N  42.647   -8.328  27.097   6.594   1.842  -1.489  C7   CV5   5  
CV5  C8   C6   C  0  1  Y  N  N  43.815   -9.034  27.081   5.777   2.603  -2.267  C8   CV5   6  
CV5  C9   C7   C  0  1  Y  N  N  44.997   -8.363  27.309   4.433   2.778  -1.941  C9   CV5   7  
CV5  C10  C8   C  0  1  Y  N  N  45.027   -6.972  27.496   3.896   2.182  -0.841  C10  CV5   8  
CV5  C12  C9   C  0  1  Y  N  N  43.803   -4.764  27.678   4.194   0.771   1.138  C12  CV5   9  
CV5  C13  C10  C  0  1  N  N  N  45.025   -4.059  27.764   2.743   0.947   1.507  C13  CV5  10  
CV5  C3   C11  C  0  1  Y  N  N  41.394   -6.264  27.316   6.892   0.424   0.490  C3   CV5  11  
CV5  C1   C12  C  0  1  N  N  N  39.068   -6.369  27.128   8.968  -0.570   1.083  C1   CV5  12  
CV5  O2   O1   O  0  1  N  N  N  40.304   -6.978  27.127   8.207   0.251   0.195  O2   CV5  13  
CV5  N14  N1   N  0  1  N  N  N  45.511   -3.495  26.384   1.919   0.039   0.698  N14  CV5  14  
CV5  C15  C13  C  0  1  N  N  N  44.677   -2.351  25.916   0.486   0.346   0.855  C15  CV5  15  
CV5  C16  C14  C  0  1  Y  N  N  45.177   -1.890  24.535  -0.301  -0.689   0.100  C16  CV5  16  
CV5  C17  C15  C  0  1  N  N  N  45.800   -4.544  25.362   2.208  -1.365   1.023  C17  CV5  17  
CV5  C18  C16  C  0  1  N  N  N  46.525   -3.956  24.176   1.644  -2.279  -0.074  C18  CV5  18  
CV5  C19  C17  C  0  1  Y  N  N  46.004   -2.677  23.813   0.214  -1.872  -0.324  C19  CV5  19  
CV5  N20  N2   N  0  1  Y  N  N  46.166   -1.934  22.641  -0.766  -2.529  -0.959  N20  CV5  20  
CV5  C21  C18  C  0  1  N  N  N  47.087   -2.376  21.534  -0.630  -3.852  -1.574  C21  CV5  21  
CV5  C22  C19  C  0  1  N  N  N  48.187   -1.447  21.416  -0.973  -4.931  -0.545  C22  CV5  22  
CV5  O23  O2   O  0  1  N  N  N  49.024   -1.670  22.498  -0.840  -6.221  -1.146  O23  CV5  23  
CV5  N24  N3   N  0  1  Y  N  N  45.528   -0.824  22.639  -1.847  -1.827  -0.947  N24  CV5  24  
CV5  C25  C20  C  0  1  Y  N  N  44.893   -0.742  23.832  -1.641  -0.683  -0.315  C25  CV5  25  
CV5  C26  C21  C  0  1  N  N  N  44.107    0.310  24.193  -2.629   0.391  -0.089  C26  CV5  26  
CV5  O27  O3   O  0  1  N  N  N  43.420    0.403  25.248  -2.307   1.398   0.512  O27  CV5  27  
CV5  N28  N4   N  0  1  N  N  N  44.002    1.395  23.326  -3.889   0.256  -0.550  N28  CV5  28  
CV5  C29  C22  C  0  1  N  N  S  43.077    2.512  23.408  -4.897   1.270  -0.234  C29  CV5  29  
CV5  C30  C23  C  0  1  N  N  N  43.822    3.830  22.996  -6.035   1.194  -1.255  C30  CV5  30  
CV5  C37  C24  C  0  1  N  N  N  45.035    4.151  23.828  -5.514   1.577  -2.616  C37  CV5  31  
CV5  O39  O4   O  0  1  N  N  N  46.088    4.347  23.206  -4.380   1.977  -2.739  O39  CV5  32  
CV5  O38  O5   O  0  1  N  N  N  44.888    4.181  25.049  -6.310   1.475  -3.692  O38  CV5  33  
CV5  C31  C25  C  0  1  Y  N  N  41.844    2.296  22.654  -5.445   1.021   1.148  C31  CV5  34  
CV5  C32  C26  C  0  1  Y  N  N  40.946    3.301  22.385  -5.701   2.086   1.992  C32  CV5  35  
CV5  C33  C27  C  0  1  Y  N  N  39.771    3.115  21.687  -6.203   1.857   3.260  C33  CV5  36  
CV5  C34  C28  C  0  1  Y  N  N  39.482    1.823  21.177  -6.449   0.565   3.683  C34  CV5  37  
CV5  C35  C29  C  0  1  Y  N  N  40.330    0.801  21.456  -6.194  -0.500   2.839  C35  CV5  38  
CV5  C36  C30  C  0  1  Y  N  N  41.541    1.024  22.147  -5.697  -0.271   1.569  C36  CV5  39  
CV5  H1   H1   H  0  1  N  N  N  40.438   -4.375  27.630   6.978  -0.771   2.237  H1   CV5  40  
CV5  H2   H2   H  0  1  N  N  N  42.540   -3.158  27.875   4.610  -0.460   2.806  H2   CV5  41  
CV5  H3   H3   H  0  1  N  N  N  41.716   -8.851  26.938   7.633   1.716  -1.754  H3   CV5  42  
CV5  H4   H4   H  0  1  N  N  N  43.813  -10.098  26.893   6.176   3.080  -3.150  H4   CV5  43  
CV5  H5   H5   H  0  1  N  N  N  45.922   -8.920  27.345   3.807   3.388  -2.575  H5   CV5  44  
CV5  H6   H6   H  0  1  N  N  N  45.974   -6.472  27.635   2.853   2.326  -0.601  H6   CV5  45  
CV5  H7   H7   H  0  1  N  N  N  45.795   -4.741  28.154   2.606   0.718   2.564  H7   CV5  46  
CV5  H8   H8   H  0  1  N  N  N  44.895   -3.217  28.460   2.443   1.977   1.316  H8   CV5  47  
CV5  H9   H9   H  0  1  N  N  N  38.287   -7.124  26.956   8.947  -0.139   2.084  H9   CV5  48  
CV5  H10  H10  H  0  1  N  N  N  38.900   -5.883  28.100   8.540  -1.572   1.109  H10  CV5  49  
CV5  H11  H11  H  0  1  N  N  N  39.031   -5.614  26.329   9.999  -0.624   0.733  H11  CV5  50  
CV5  H13  H13  H  0  1  N  N  N  44.757   -1.520  26.632   0.216   0.315   1.911  H13  CV5  51  
CV5  H14  H14  H  0  1  N  N  N  43.627   -2.669  25.839   0.275   1.336   0.451  H14  CV5  52  
CV5  H15  H15  H  0  1  N  N  N  44.852   -4.986  25.022   3.286  -1.506   1.095  H15  CV5  53  
CV5  H16  H16  H  0  1  N  N  N  46.427   -5.326  25.816   1.745  -1.618   1.978  H16  CV5  54  
CV5  H17  H17  H  0  1  N  N  N  46.419   -4.639  23.320   2.227  -2.162  -0.988  H17  CV5  55  
CV5  H18  H18  H  0  1  N  N  N  47.590   -3.847  24.429   1.681  -3.318   0.256  H18  CV5  56  
CV5  H19  H19  H  0  1  N  N  N  46.531   -2.406  20.586  -1.310  -3.929  -2.422  H19  CV5  57  
CV5  H20  H20  H  0  1  N  N  N  47.478   -3.379  21.762   0.395  -3.989  -1.917  H20  CV5  58  
CV5  H21  H21  H  0  1  N  N  N  48.730   -1.622  20.476  -0.293  -4.853   0.303  H21  CV5  59  
CV5  H22  H22  H  0  1  N  N  N  47.812   -0.413  21.435  -1.998  -4.793  -0.202  H22  CV5  60  
CV5  H23  H23  H  0  1  N  N  N  49.763   -1.075  22.455  -1.042  -6.955  -0.550  H23  CV5  61  
CV5  H24  H24  H  0  1  N  N  N  44.639    1.406  22.555  -4.128  -0.514  -1.090  H24  CV5  62  
CV5  H25  H25  H  0  1  N  N  N  42.799    2.635  24.465  -4.441   2.260  -0.271  H25  CV5  63  
CV5  H26  H26  H  0  1  N  N  N  44.141    3.730  21.948  -6.425   0.177  -1.288  H26  CV5  64  
CV5  H27  H27  H  0  1  N  N  N  43.114    4.667  23.085  -6.831   1.879  -0.964  H27  CV5  65  
CV5  H28  H28  H  0  1  N  N  N  45.719    4.381  25.464  -5.932   1.733  -4.544  H28  CV5  66  
CV5  H29  H29  H  0  1  N  N  N  41.174    4.295  22.741  -5.508   3.096   1.661  H29  CV5  67  
CV5  H30  H30  H  0  1  N  N  N  39.086    3.935  21.532  -6.402   2.689   3.919  H30  CV5  68  
CV5  H31  H31  H  0  1  N  N  N  38.601    1.655  20.576  -6.837   0.386   4.675  H31  CV5  69  
CV5  H32  H32  H  0  1  N  N  N  40.074   -0.201  21.144  -6.386  -1.510   3.169  H32  CV5  70  
CV5  H33  H33  H  0  1  N  N  N  42.238    0.211  22.286  -5.498  -1.102   0.909  H33  CV5  71  
#   #
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
CV5  C34  C35  DOUB  Y  N   1  
CV5  C34  C33  SING  Y  N   2  
CV5  C22  C21  SING  N  N   3  
CV5  C22  O23  SING  N  N   4  
CV5  C35  C36  SING  Y  N   5  
CV5  C21  N20  SING  N  N   6  
CV5  C33  C32  DOUB  Y  N   7  
CV5  C36  C31  DOUB  Y  N   8  
CV5  C32  C31  SING  Y  N   9  
CV5  N24  N20  SING  Y  N  10  
CV5  N24  C25  DOUB  Y  N  11  
CV5  N20  C19  SING  Y  N  12  
CV5  C31  C29  SING  N  N  13  
CV5  C30  C29  SING  N  N  14  
CV5  C30  C37  SING  N  N  15  
CV5  O39  C37  DOUB  N  N  16  
CV5  N28  C29  SING  N  N  17  
CV5  N28  C26  SING  N  N  18  
CV5  C19  C18  SING  N  N  19  
CV5  C19  C16  DOUB  Y  N  20  
CV5  C37  O38  SING  N  N  21  
CV5  C25  C26  SING  N  N  22  
CV5  C25  C16  SING  Y  N  23  
CV5  C18  C17  SING  N  N  24  
CV5  C26  O27  DOUB  N  N  25  
CV5  C16  C15  SING  N  N  26  
CV5  C17  N14  SING  N  N  27  
CV5  C15  N14  SING  N  N  28  
CV5  N14  C13  SING  N  N  29  
CV5  C8   C7   DOUB  Y  N  30  
CV5  C8   C9   SING  Y  N  31  
CV5  C7   C6   SING  Y  N  32  
CV5  O2   C1   SING  N  N  33  
CV5  O2   C3   SING  N  N  34  
CV5  C9   C10  DOUB  Y  N  35  
CV5  C6   C3   DOUB  Y  N  36  
CV5  C6   C11  SING  Y  N  37  
CV5  C3   C4   SING  Y  N  38  
CV5  C10  C11  SING  Y  N  39  
CV5  C11  C12  DOUB  Y  N  40  
CV5  C4   C5   DOUB  Y  N  41  
CV5  C12  C5   SING  Y  N  42  
CV5  C12  C13  SING  N  N  43  
CV5  C4   H1   SING  N  N  44  
CV5  C5   H2   SING  N  N  45  
CV5  C7   H3   SING  N  N  46  
CV5  C8   H4   SING  N  N  47  
CV5  C9   H5   SING  N  N  48  
CV5  C10  H6   SING  N  N  49  
CV5  C13  H7   SING  N  N  50  
CV5  C13  H8   SING  N  N  51  
CV5  C1   H9   SING  N  N  52  
CV5  C1   H10  SING  N  N  53  
CV5  C1   H11  SING  N  N  54  
CV5  C15  H13  SING  N  N  55  
CV5  C15  H14  SING  N  N  56  
CV5  C17  H15  SING  N  N  57  
CV5  C17  H16  SING  N  N  58  
CV5  C18  H17  SING  N  N  59  
CV5  C18  H18  SING  N  N  60  
CV5  C21  H19  SING  N  N  61  
CV5  C21  H20  SING  N  N  62  
CV5  C22  H21  SING  N  N  63  
CV5  C22  H22  SING  N  N  64  
CV5  O23  H23  SING  N  N  65  
CV5  N28  H24  SING  N  N  66  
CV5  C29  H25  SING  N  N  67  
CV5  C30  H26  SING  N  N  68  
CV5  C30  H27  SING  N  N  69  
CV5  O38  H28  SING  N  N  70  
CV5  C32  H29  SING  N  N  71  
CV5  C33  H30  SING  N  N  72  
CV5  C34  H31  SING  N  N  73  
CV5  C35  H32  SING  N  N  74  
CV5  C36  H33  SING  N  N  75  
#   #
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
CV5  InChI             InChI                 1.03   "InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1"  
CV5  InChIKey          InChI                 1.03   FEINFPMXJVPOSJ-VWLOTQADSA-N  
CV5  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15"  
CV5  SMILES            CACTVS                3.385  "COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15"  
CV5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)N[C@@H](CC(=O)O)c5ccccc5)C3"  
CV5  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3"  
#
_pdbx_chem_comp_identifier.comp_id          CV5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic 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
CV5  "Create component"  2017-12-06  EBI   
CV5  "Initial release"   2020-04-08  RCSB  
##
