data_RD4
#

_chem_comp.id                                   RD4
_chem_comp.name                                 3-ethoxybenzene-1-carboximidamide
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H12 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-10
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       164.204
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RD4
_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       5RC9
_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
RD4  C4   C1   C  0  1  Y  N  N  29.740   9.383  59.308   1.035   1.395  -0.002  C4   RD4   1  
RD4  C5   C2   C  0  1  Y  N  N  29.040   8.629  60.227   0.999   0.007  -0.000  C5   RD4   2  
RD4  C6   C3   C  0  1  Y  N  N  29.175   7.244  60.278  -0.219  -0.654  -0.000  C6   RD4   3  
RD4  N1   N1   N  0  1  N  N  N  30.568   4.438  58.436  -2.750  -1.924   0.001  N1   RD4   4  
RD4  C7   C4   C  0  1  N  N  N  27.504   8.789  62.056   3.376   0.044  -0.001  C7   RD4   5  
RD4  C8   C5   C  0  1  N  N  N  26.779   9.839  62.760   4.565  -0.920   0.000  C8   RD4   6  
RD4  C    C6   C  0  1  N  N  N  30.276   5.139  59.506  -2.709  -0.622  -0.000  C    RD4   7  
RD4  N    N2   N  0  1  N  N  N  30.170   4.550  60.674  -3.881   0.104  -0.001  N    RD4   8  
RD4  C1   C7   C  0  1  Y  N  N  30.069   6.607  59.414  -1.404   0.078  -0.001  C1   RD4   9  
RD4  O    O1   O  0  1  N  N  N  28.287   9.422  61.045   2.158  -0.703   0.000  O    RD4  10  
RD4  C3   C8   C  0  1  Y  N  N  30.642   8.752  58.471  -0.141   2.122   0.004  C3   RD4  11  
RD4  C2   C9   C  0  1  Y  N  N  30.816   7.376  58.526  -1.358   1.472  -0.002  C2   RD4  12  
RD4  H1   H1   H  0  1  N  N  N  29.586  10.450  59.243   1.986   1.908  -0.002  H1   RD4  13  
RD4  H2   H2   H  0  1  N  N  N  28.593   6.666  60.981  -0.248  -1.734   0.000  H2   RD4  14  
RD4  H3   H3   H  0  1  N  N  N  30.685   3.467  58.645  -3.605  -2.382   0.002  H3   RD4  15  
RD4  H4   H4   H  0  1  N  N  N  26.795   8.084  61.597   3.417   0.672   0.889  H4   RD4  16  
RD4  H5   H5   H  0  1  N  N  N  28.158   8.248  62.756   3.417   0.671  -0.891  H5   RD4  17  
RD4  H6   H6   H  0  1  N  N  N  26.160   9.391  63.551   5.494  -0.350  -0.000  H6   RD4  18  
RD4  H7   H7   H  0  1  N  N  N  27.496  10.542  63.209   4.523  -1.547   0.891  H7   RD4  19  
RD4  H8   H8   H  0  1  N  N  N  26.133  10.377  62.051   4.523  -1.549  -0.889  H8   RD4  20  
RD4  H9   H9   H  0  1  N  N  N  29.952   5.089  61.488  -4.735  -0.355  -0.000  H9   RD4  21  
RD4  H10  H10  H  0  1  N  N  N  30.307   3.562  60.750  -3.850   1.073  -0.002  H10  RD4  22  
RD4  H11  H11  H  0  1  N  N  N  31.217   9.336  57.767  -0.106   3.201   0.003  H11  RD4  23  
RD4  H12  H12  H  0  1  N  N  N  31.535   6.899  57.876  -2.275   2.043   0.002  H12  RD4  24  
#   #
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
RD4  N1  C    DOUB  N  N   1  
RD4  C3  C2   DOUB  Y  N   2  
RD4  C3  C4   SING  Y  N   3  
RD4  C2  C1   SING  Y  N   4  
RD4  C4  C5   DOUB  Y  N   5  
RD4  C1  C    SING  N  N   6  
RD4  C1  C6   DOUB  Y  N   7  
RD4  C   N    SING  N  N   8  
RD4  C5  C6   SING  Y  N   9  
RD4  C5  O    SING  N  N  10  
RD4  O   C7   SING  N  N  11  
RD4  C7  C8   SING  N  N  12  
RD4  C4  H1   SING  N  N  13  
RD4  C6  H2   SING  N  N  14  
RD4  N1  H3   SING  N  N  15  
RD4  C7  H4   SING  N  N  16  
RD4  C7  H5   SING  N  N  17  
RD4  C8  H6   SING  N  N  18  
RD4  C8  H7   SING  N  N  19  
RD4  C8  H8   SING  N  N  20  
RD4  N   H9   SING  N  N  21  
RD4  N   H10  SING  N  N  22  
RD4  C3  H11  SING  N  N  23  
RD4  C2  H12  SING  N  N  24  
#   #
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
RD4  SMILES            ACDLabs               12.01  "c1c(cc(C(=N)\N)cc1)OCC"  
RD4  InChI             InChI                 1.03   "InChI=1S/C9H12N2O/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H3,10,11)"  
RD4  InChIKey          InChI                 1.03   OZPMVTBYBADRPR-UHFFFAOYSA-N  
RD4  SMILES_CANONICAL  CACTVS                3.385  "CCOc1cccc(c1)C(N)=N"  
RD4  SMILES            CACTVS                3.385  "CCOc1cccc(c1)C(N)=N"  
RD4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "[H]/N=C(\c1cccc(c1)OCC)/N"  
RD4  SMILES            "OpenEye OEToolkits"  2.0.6  "CCOc1cccc(c1)C(=N)N"  
#   #
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
RD4  "SYSTEMATIC NAME"  ACDLabs               12.01  3-ethoxybenzene-1-carboximidamide  
RD4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  3-ethoxybenzenecarboximidamide     
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RD4  "Create component"               2020-02-10  RCSB  
RD4  "Modify model coordinates code"  2020-03-19  RCSB  
RD4  "Initial release"                2020-06-03  RCSB  
##
