data_2JP
#

_chem_comp.id                                   2JP
_chem_comp.name                                 "4-(isoquinolin-3-ylamino)-4-oxobutanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H12 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-11-06
_chem_comp.pdbx_modified_date                   2020-12-25
_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                       244.246
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2JP
_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       4NHN
_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
2JP  C6   C6   C  0  1  Y  N  N  335.507  33.430  155.063   1.837   1.221   0.045  C6   2JP   1  
2JP  C2   C2   C  0  1  Y  N  N  335.134  32.031  154.940   3.132   0.680  -0.007  C2   2JP   2  
2JP  C5   C5   C  0  1  Y  N  N  336.035  31.051  154.491   4.278   1.489  -0.057  C5   2JP   3  
2JP  C7   C7   C  0  1  Y  N  N  335.634  29.717  154.398   5.508   0.906  -0.105  C7   2JP   4  
2JP  C8   C8   C  0  1  Y  N  N  334.342  29.359  154.773   5.646  -0.481  -0.106  C8   2JP   5  
2JP  C3   C3   C  0  1  Y  N  N  333.466  30.334  155.225   4.557  -1.296  -0.059  C3   2JP   6  
2JP  C1   C1   C  0  1  Y  N  N  333.864  31.686  155.300   3.272  -0.733  -0.008  C1   2JP   7  
2JP  C4   C4   C  0  1  Y  N  N  332.982  32.717  155.791   2.115  -1.526   0.043  C4   2JP   8  
2JP  N1   N1   N  0  1  Y  N  N  333.384  33.970  155.893   0.931  -0.963   0.090  N1   2JP   9  
2JP  C10  C10  C  0  1  Y  N  N  334.595  34.350  155.556   0.763   0.357   0.092  C10  2JP  10  
2JP  N2   N2   N  0  1  N  N  N  335.048  35.667  155.579  -0.530   0.879   0.150  N2   2JP  11  
2JP  C12  C12  C  0  1  N  N  N  334.241  36.825  155.730  -1.593   0.053   0.093  C12  2JP  12  
2JP  O2   O2   O  0  1  N  N  N  333.009  36.801  155.914  -1.428  -1.149   0.085  O2   2JP  13  
2JP  C13  C13  C  0  1  N  N  N  334.985  38.138  155.641  -2.987   0.622   0.040  C13  2JP  14  
2JP  C11  C11  C  0  1  N  N  N  335.825  38.438  156.854  -4.003  -0.521  -0.019  C11  2JP  15  
2JP  C9   C9   C  0  1  N  N  N  336.912  39.446  156.496  -5.397   0.049  -0.072  C9   2JP  16  
2JP  O3   O3   O  0  1  N  N  N  336.717  40.667  156.834  -6.457  -0.774  -0.129  O3   2JP  17  
2JP  O1   O1   O  0  1  N  N  N  337.986  38.971  155.874  -5.562   1.245  -0.064  O1   2JP  18  
2JP  H1   H1   H  0  1  N  N  N  336.495  33.753  154.770   1.685   2.290   0.052  H1   2JP  19  
2JP  H2   H2   H  0  1  N  N  N  337.041  31.331  154.217   4.185   2.565  -0.057  H2   2JP  20  
2JP  H3   H3   H  0  1  N  N  N  336.322  28.967  154.037   6.390   1.529  -0.144  H3   2JP  21  
2JP  H4   H4   H  0  1  N  N  N  334.024  28.329  154.712   6.634  -0.916  -0.145  H4   2JP  22  
2JP  H5   H5   H  0  1  N  N  N  332.466  30.055  155.524   4.681  -2.369  -0.061  H5   2JP  23  
2JP  H6   H6   H  0  1  N  N  N  331.974  32.459  156.080   2.200  -2.603   0.043  H6   2JP  24  
2JP  H7   H7   H  0  1  N  N  N  336.033  35.810  155.480  -0.663   1.836   0.232  H7   2JP  25  
2JP  H8   H8   H  0  1  N  N  N  335.644  38.105  154.761  -3.169   1.223   0.931  H8   2JP  26  
2JP  H9   H9   H  0  1  N  N  N  334.250  38.947  155.519  -3.091   1.246  -0.847  H9   2JP  27  
2JP  H10  H10  H  0  1  N  N  N  335.186  38.856  157.646  -3.822  -1.122  -0.910  H10  2JP  28  
2JP  H11  H11  H  0  1  N  N  N  336.293  37.509  157.213  -3.899  -1.145   0.868  H11  2JP  29  
2JP  H12  H12  H  0  1  N  N  N  337.464  41.192  156.571  -7.331  -0.363  -0.162  H12  2JP  30  
#   #
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
2JP  C7   C5   DOUB  Y  N   1  
2JP  C7   C8   SING  Y  N   2  
2JP  C5   C2   SING  Y  N   3  
2JP  C8   C3   DOUB  Y  N   4  
2JP  C2   C6   DOUB  Y  N   5  
2JP  C2   C1   SING  Y  N   6  
2JP  C6   C10  SING  Y  N   7  
2JP  C3   C1   SING  Y  N   8  
2JP  C1   C4   DOUB  Y  N   9  
2JP  C10  N2   SING  N  N  10  
2JP  C10  N1   DOUB  Y  N  11  
2JP  N2   C12  SING  N  N  12  
2JP  C13  C12  SING  N  N  13  
2JP  C13  C11  SING  N  N  14  
2JP  C12  O2   DOUB  N  N  15  
2JP  C4   N1   SING  Y  N  16  
2JP  O1   C9   DOUB  N  N  17  
2JP  C9   O3   SING  N  N  18  
2JP  C9   C11  SING  N  N  19  
2JP  C6   H1   SING  N  N  20  
2JP  C5   H2   SING  N  N  21  
2JP  C7   H3   SING  N  N  22  
2JP  C8   H4   SING  N  N  23  
2JP  C3   H5   SING  N  N  24  
2JP  C4   H6   SING  N  N  25  
2JP  N2   H7   SING  N  N  26  
2JP  C13  H8   SING  N  N  27  
2JP  C13  H9   SING  N  N  28  
2JP  C11  H10  SING  N  N  29  
2JP  C11  H11  SING  N  N  30  
2JP  O3   H12  SING  N  N  31  
#   #
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
2JP  SMILES            ACDLabs               12.01  "O=C(O)CCC(=O)Nc2ncc1ccccc1c2"  
2JP  InChI             InChI                 1.03   "InChI=1S/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-9-3-1-2-4-10(9)8-14-11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16)"  
2JP  InChIKey          InChI                 1.03   CJIVLGFQCOFDOG-UHFFFAOYSA-N  
2JP  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CCC(=O)Nc1cc2ccccc2cn1"  
2JP  SMILES            CACTVS                3.385  "OC(=O)CCC(=O)Nc1cc2ccccc2cn1"  
2JP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1ccc2cnc(cc2c1)NC(=O)CCC(=O)O"  
2JP  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc2cnc(cc2c1)NC(=O)CCC(=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
2JP  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(isoquinolin-3-ylamino)-4-oxobutanoic acid"  
2JP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "4-(isoquinolin-3-ylamino)-4-oxidanylidene-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
2JP  "Create component"  2013-11-06  RCSB  
2JP  "Initial release"   2020-12-30  RCSB  
##
