data_OD4
#

_chem_comp.id                                   OD4
_chem_comp.name                                 "4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H16 N2 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-20
_chem_comp.pdbx_modified_date                   2019-12-11
_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                       360.451
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OD4
_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       6PDN
_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
OD4  C1   C1   C  0  1  N  N  N  85.544  87.059  -4.314   3.317  -1.342   0.693  C1   OD4   1  
OD4  C2   C2   C  0  1  Y  N  N  86.982  86.817  -4.075   1.890  -1.659   0.592  C2   OD4   2  
OD4  C3   C3   C  0  1  Y  N  N  89.415  86.658  -4.390  -0.575  -1.840   0.143  C3   OD4   3  
OD4  C4   C4   C  0  1  Y  N  N  89.027  86.741  -3.083  -0.075  -2.796   0.983  C4   OD4   4  
OD4  C5   C5   C  0  1  Y  N  N  87.659  86.539  -2.927   1.267  -2.697   1.228  C5   OD4   5  
OD4  C6   C6   C  0  1  Y  N  N  90.764  86.422  -4.910  -1.984  -1.731  -0.275  C6   OD4   6  
OD4  C10  C7   C  0  1  Y  N  N  93.123  85.940  -4.581  -4.002  -0.410  -0.577  C10  OD4   7  
OD4  C11  C8   C  0  1  Y  N  N  91.839  86.156  -4.037  -2.664  -0.479  -0.172  C11  OD4   8  
OD4  C12  C9   C  0  1  Y  N  N  93.132  85.969  -2.097  -3.051   1.763   0.275  C12  OD4   9  
OD4  C13  C10  C  0  1  Y  N  N  91.865  86.049  -2.589  -2.176   0.748   0.294  C13  OD4  10  
OD4  C14  C11  C  0  1  N  N  N  93.561  86.093  -0.692  -2.753   3.131   0.716  C14  OD4  11  
OD4  C15  C12  C  0  1  N  N  N  83.249  86.759  -3.459   5.250   0.026   0.120  C15  OD4  12  
OD4  C16  C13  C  0  1  N  N  N  82.512  85.553  -2.915   5.561   1.256  -0.735  C16  OD4  13  
OD4  C17  C14  C  0  1  N  N  N  81.141  85.367  -3.504   7.051   1.587  -0.630  C17  OD4  14  
OD4  N1   N1   N  0  1  N  N  N  84.697  86.600  -3.377   3.823  -0.291   0.019  N1   OD4  15  
OD4  O1   O1   O  0  1  N  N  N  85.202  87.666  -5.329   4.044  -2.025   1.391  O1   OD4  16  
OD4  S1   S1   S  0  1  Y  N  N  88.057  86.920  -5.425   0.718  -0.759  -0.360  S1   OD4  17  
OD4  C7   C15  C  0  1  Y  N  N  91.013  86.477  -6.266  -2.647  -2.841  -0.772  C7   OD4  18  
OD4  C8   C16  C  0  1  Y  N  N  92.277  86.266  -6.785  -3.971  -2.748  -1.167  C8   OD4  19  
OD4  C9   C17  C  0  1  Y  N  N  93.345  86.000  -5.961  -4.643  -1.551  -1.070  C9   OD4  20  
OD4  S2   S2   S  0  1  Y  N  N  94.305  85.639  -3.349  -4.601   1.230  -0.350  S2   OD4  21  
OD4  O2   O2   O  0  1  N  N  N  94.718  85.799  -0.417  -1.645   3.407   1.135  O2   OD4  22  
OD4  O3   O3   O  0  1  N  N  N  92.730  86.473   0.109  -3.707   4.081   0.656  O3   OD4  23  
OD4  N2   N2   N  0  1  N  N  N  81.150  84.427  -4.629   7.350   2.767  -1.451  N2   OD4  24  
OD4  H3   H3   H  0  1  N  N  N  89.704  86.940  -2.265  -0.691  -3.568   1.418  H3   OD4  25  
OD4  H5   H5   H  0  1  N  N  N  87.194  86.204  -2.012   1.793  -3.385   1.873  H5   OD4  26  
OD4  H8   H8   H  0  1  N  N  N  90.979  86.035  -1.972  -1.162   0.868   0.645  H8   OD4  27  
OD4  H10  H10  H  0  1  N  N  N  82.956  87.646  -2.878   5.836  -0.821  -0.234  H10  OD4  28  
OD4  H11  H11  H  0  1  N  N  N  82.967  86.902  -4.513   5.503   0.234   1.160  H11  OD4  29  
OD4  H12  H12  H  0  1  N  N  N  82.409  85.671  -1.826   5.308   1.048  -1.775  H12  OD4  30  
OD4  H13  H13  H  0  1  N  N  N  83.108  84.654  -3.132   4.974   2.103  -0.381  H13  OD4  31  
OD4  H14  H14  H  0  1  N  N  N  80.771  86.341  -3.858   7.304   1.794   0.410  H14  OD4  32  
OD4  H15  H15  H  0  1  N  N  N  80.469  84.981  -2.724   7.637   0.739  -0.984  H15  OD4  33  
OD4  H16  H16  H  0  1  N  N  N  85.078  86.126  -2.584   3.243   0.256  -0.533  H16  OD4  34  
OD4  H17  H17  H  0  1  N  N  N  90.198  86.691  -6.941  -2.128  -3.785  -0.852  H17  OD4  35  
OD4  H18  H18  H  0  1  N  N  N  92.428  86.311  -7.854  -4.479  -3.619  -1.553  H18  OD4  36  
OD4  H19  H19  H  0  1  N  N  N  94.332  85.841  -6.369  -5.676  -1.491  -1.382  H19  OD4  37  
OD4  H20  H20  H  0  1  N  N  N  93.117  86.506   0.976  -3.464   4.967   0.957  H20  OD4  38  
OD4  H21  H21  H  0  1  N  N  N  80.223  84.331  -4.991   6.771   3.550  -1.184  H21  OD4  39  
OD4  H22  H22  H  0  1  N  N  N  81.754  84.772  -5.347   8.328   3.007  -1.398  H22  OD4  40  
#   #
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
OD4  C8   C7   DOUB  Y  N   1  
OD4  C8   C9   SING  Y  N   2  
OD4  C7   C6   SING  Y  N   3  
OD4  C9   C10  DOUB  Y  N   4  
OD4  S1   C3   SING  Y  N   5  
OD4  S1   C2   SING  Y  N   6  
OD4  O1   C1   DOUB  N  N   7  
OD4  C6   C3   SING  N  N   8  
OD4  C6   C11  DOUB  Y  N   9  
OD4  N2   C17  SING  N  N  10  
OD4  C10  C11  SING  Y  N  11  
OD4  C10  S2   SING  Y  N  12  
OD4  C3   C4   DOUB  Y  N  13  
OD4  C1   C2   SING  N  N  14  
OD4  C1   N1   SING  N  N  15  
OD4  C2   C5   DOUB  Y  N  16  
OD4  C11  C13  SING  Y  N  17  
OD4  C17  C16  SING  N  N  18  
OD4  C15  N1   SING  N  N  19  
OD4  C15  C16  SING  N  N  20  
OD4  S2   C12  SING  Y  N  21  
OD4  C4   C5   SING  Y  N  22  
OD4  C13  C12  DOUB  Y  N  23  
OD4  C12  C14  SING  N  N  24  
OD4  C14  O2   DOUB  N  N  25  
OD4  C14  O3   SING  N  N  26  
OD4  C4   H3   SING  N  N  27  
OD4  C5   H5   SING  N  N  28  
OD4  C13  H8   SING  N  N  29  
OD4  C15  H10  SING  N  N  30  
OD4  C15  H11  SING  N  N  31  
OD4  C16  H12  SING  N  N  32  
OD4  C16  H13  SING  N  N  33  
OD4  C17  H14  SING  N  N  34  
OD4  C17  H15  SING  N  N  35  
OD4  N1   H16  SING  N  N  36  
OD4  C7   H17  SING  N  N  37  
OD4  C8   H18  SING  N  N  38  
OD4  C9   H19  SING  N  N  39  
OD4  O3   H20  SING  N  N  40  
OD4  N2   H21  SING  N  N  41  
OD4  N2   H22  SING  N  N  42  
#   #
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
OD4  SMILES            ACDLabs               12.01  "C(c3ccc(c2c1c(sc(C(=O)O)c1)ccc2)s3)(NCCCN)=O"  
OD4  InChI             InChI                 1.03   "InChI=1S/C17H16N2O3S2/c18-7-2-8-19-16(20)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)17(21)22/h1,3-6,9H,2,7-8,18H2,(H,19,20)(H,21,22)"  
OD4  InChIKey          InChI                 1.03   PPVOHCUEWCXUEU-UHFFFAOYSA-N  
OD4  SMILES_CANONICAL  CACTVS                3.385  "NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O"  
OD4  SMILES            CACTVS                3.385  "NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O"  
OD4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCCCN"  
OD4  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCCCN"  
#   #
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
OD4  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid"  
OD4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[5-(3-azanylpropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxylic 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
OD4  "Create component"    2019-06-20  RCSB  
OD4  "Modify formula"      2019-06-20  RCSB  
OD4  "Initial release"     2019-07-24  RCSB  
OD4  "Other modification"  2019-12-11  RCSB  
##
