data_SDW
#

_chem_comp.id                                   SDW
_chem_comp.name                                 "2-cyclopropyl-~{N}-(4-iodophenyl)quinazolin-4-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H14 I N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-13
_chem_comp.pdbx_modified_date                   2022-05-27
_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                       387.218
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SDW
_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       7AZ0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
SDW  C1   C1   C  0  1  Y  N  N  21.494  16.739  -13.622  -2.280  -1.612  -0.663  C1   SDW   1  
SDW  C2   C2   C  0  1  Y  N  N  21.783  16.857  -14.970  -0.958  -2.012  -0.683  C2   SDW   2  
SDW  C3   C3   C  0  1  Y  N  N  19.526  18.081  -13.931  -1.690   0.288   0.676  C3   SDW   3  
SDW  C5   C4   C  0  1  Y  N  N  20.929  17.561  -15.812   0.004  -1.258  -0.023  C5   SDW   4  
SDW  C6   C5   C  0  1  Y  N  N  20.036  17.678  -18.133   2.347  -0.715  -0.080  C6   SDW   5  
SDW  C7   C6   C  0  1  Y  N  N  17.792  17.761  -18.660   3.018   1.491  -0.246  C7   SDW   6  
SDW  C8   C7   C  0  1  N  N  N  16.386  17.680  -18.132   2.620   2.937  -0.393  C8   SDW   7  
SDW  C11  C8   C  0  1  Y  N  N  19.258  17.837  -20.423   4.691  -0.075  -0.017  C11  SDW   8  
SDW  C10  C9   C  0  1  N  N  N  16.097  16.753  -16.981   3.034   3.901   0.721  C10  SDW   9  
SDW  C9   C10  C  0  1  N  N  N  16.082  18.214  -16.757   3.736   3.955  -0.637  C9   SDW  10  
SDW  C12  C11  C  0  1  Y  N  N  19.497  17.819  -21.817   6.044  -0.425   0.078  C12  SDW  11  
SDW  C15  C12  C  0  1  Y  N  N  21.669  17.729  -20.085   4.099  -2.430   0.162  C15  SDW  12  
SDW  C16  C13  C  0  1  Y  N  N  20.365  17.773  -19.534   3.707  -1.094   0.023  C16  SDW  13  
SDW  I    I1   I  0  1  N  N  N  19.821  17.069  -11.111  -4.651   0.145   0.035  I    SDW  14  
SDW  C    C14  C  0  1  Y  N  N  20.352  17.337  -13.118  -2.646  -0.462   0.014  C    SDW  15  
SDW  C4   C15  C  0  1  Y  N  N  19.822  18.204  -15.273  -0.366  -0.104   0.655  C4   SDW  16  
SDW  N    N1   N  0  1  N  N  N  21.008  17.412  -17.213   1.343  -1.660  -0.041  N    SDW  17  
SDW  C14  C16  C  0  1  Y  N  N  21.855  17.700  -21.434   5.425  -2.735   0.257  C14  SDW  18  
SDW  C13  C17  C  0  1  Y  N  N  20.771  17.731  -22.298   6.393  -1.735   0.223  C13  SDW  19  
SDW  N2   N2   N  0  1  Y  N  N  17.958  17.845  -19.987   4.294   1.198  -0.160  N2   SDW  20  
SDW  N1   N3   N  0  1  Y  N  N  18.765  17.686  -17.741   2.064   0.575  -0.208  N1   SDW  21  
SDW  H1   H1   H  0  1  N  N  N  22.153  16.186  -12.969  -3.028  -2.195  -1.179  H1   SDW  22  
SDW  H2   H2   H  0  1  N  N  N  22.676  16.400  -15.370  -0.673  -2.910  -1.211  H2   SDW  23  
SDW  H3   H3   H  0  1  N  N  N  18.652  18.565  -13.521  -1.979   1.185   1.203  H3   SDW  24  
SDW  H4   H4   H  0  1  N  N  N  15.584  17.786  -18.878   1.662   3.114  -0.882  H4   SDW  25  
SDW  H5   H5   H  0  1  N  N  N  15.155  16.185  -16.958   2.348   4.712   0.965  H5   SDW  26  
SDW  H6   H6   H  0  1  N  N  N  16.905  16.141  -16.554   3.593   3.488   1.561  H6   SDW  27  
SDW  H7   H7   H  0  1  N  N  N  16.879  18.686  -16.164   4.758   3.579  -0.691  H7   SDW  28  
SDW  H8   H8   H  0  1  N  N  N  15.129  18.730  -16.567   3.512   4.802  -1.286  H8   SDW  29  
SDW  H9   H9   H  0  1  N  N  N  18.666  17.875  -22.505   6.807   0.339   0.037  H9   SDW  30  
SDW  H10  H10  H  0  1  N  N  N  22.526  17.718  -19.428   3.357  -3.214   0.194  H10  SDW  31  
SDW  H11  H11  H  0  1  N  N  N  19.188  18.805  -15.909   0.380   0.484   1.169  H11  SDW  32  
SDW  H12  H12  H  0  1  N  N  N  21.877  17.072  -17.573   1.566  -2.604  -0.027  H12  SDW  33  
SDW  H13  H13  H  0  1  N  N  N  22.857  17.652  -21.835   5.728  -3.766   0.364  H13  SDW  34  
SDW  H14  H14  H  0  1  N  N  N  20.937  17.685  -23.364   7.437  -2.002   0.297  H14  SDW  35  
#   #
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
SDW  C13  C12  DOUB  Y  N   1  
SDW  C13  C14  SING  Y  N   2  
SDW  C12  C11  SING  Y  N   3  
SDW  C14  C15  DOUB  Y  N   4  
SDW  C11  N2   DOUB  Y  N   5  
SDW  C11  C16  SING  Y  N   6  
SDW  C15  C16  SING  Y  N   7  
SDW  N2   C7   SING  Y  N   8  
SDW  C16  C6   DOUB  Y  N   9  
SDW  C7   C8   SING  N  N  10  
SDW  C7   N1   DOUB  Y  N  11  
SDW  C6   N1   SING  Y  N  12  
SDW  C6   N    SING  N  N  13  
SDW  C8   C10  SING  N  N  14  
SDW  C8   C9   SING  N  N  15  
SDW  N    C5   SING  N  N  16  
SDW  C10  C9   SING  N  N  17  
SDW  C5   C4   DOUB  Y  N  18  
SDW  C5   C2   SING  Y  N  19  
SDW  C4   C3   SING  Y  N  20  
SDW  C2   C1   DOUB  Y  N  21  
SDW  C3   C    DOUB  Y  N  22  
SDW  C1   C    SING  Y  N  23  
SDW  C    I    SING  N  N  24  
SDW  C1   H1   SING  N  N  25  
SDW  C2   H2   SING  N  N  26  
SDW  C3   H3   SING  N  N  27  
SDW  C8   H4   SING  N  N  28  
SDW  C10  H5   SING  N  N  29  
SDW  C10  H6   SING  N  N  30  
SDW  C9   H7   SING  N  N  31  
SDW  C9   H8   SING  N  N  32  
SDW  C12  H9   SING  N  N  33  
SDW  C15  H10  SING  N  N  34  
SDW  C4   H11  SING  N  N  35  
SDW  N    H12  SING  N  N  36  
SDW  C14  H13  SING  N  N  37  
SDW  C13  H14  SING  N  N  38  
#   #
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
SDW  InChI             InChI                 1.03   "InChI=1S/C17H14IN3/c18-12-7-9-13(10-8-12)19-17-14-3-1-2-4-15(14)20-16(21-17)11-5-6-11/h1-4,7-11H,5-6H2,(H,19,20,21)"  
SDW  InChIKey          InChI                 1.03   JENOGSHDNMPWIS-UHFFFAOYSA-N  
SDW  SMILES_CANONICAL  CACTVS                3.385  "Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)cc1"  
SDW  SMILES            CACTVS                3.385  "Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)cc1"  
SDW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(nc(n2)C3CC3)Nc4ccc(cc4)I"  
SDW  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(nc(n2)C3CC3)Nc4ccc(cc4)I"  
#
_pdbx_chem_comp_identifier.comp_id          SDW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-cyclopropyl-~{N}-(4-iodophenyl)quinazolin-4-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SDW  "Create component"  2020-11-13  PDBE  
SDW  "Initial release"   2022-06-01  RCSB  
##
