data_0OI
#

_chem_comp.id                                   0OI
_chem_comp.name                                 "N-(2-fluorophenyl)-N'-methylurea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 F N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-14
_chem_comp.pdbx_modified_date                   2021-09-03
_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                       168.168
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0OI
_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       7N7W
_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
0OI  O12  O1  O  0  1  N  N  N  29.366  -47.514  -5.387   1.709  -1.150  -0.407  O12  0OI   1  
0OI  C01  C1  C  0  1  N  N  N  27.984  -49.509  -6.618   4.217  -0.172  -0.263  C01  0OI   2  
0OI  C03  C2  C  0  1  N  N  N  28.415  -47.859  -4.846   1.805  -0.028   0.050  C03  0OI   3  
0OI  C05  C3  C  0  1  Y  N  N  28.476  -46.241  -2.844  -0.566   0.074   0.239  C05  0OI   4  
0OI  C06  C4  C  0  1  Y  N  N  29.731  -45.733  -3.049  -0.740  -1.299   0.333  C06  0OI   5  
0OI  C07  C5  C  0  1  Y  N  N  30.146  -44.718  -2.218  -1.991  -1.851   0.136  C07  0OI   6  
0OI  C08  C6  C  0  1  Y  N  N  29.319  -44.223  -1.226  -3.070  -1.037  -0.154  C08  0OI   7  
0OI  C09  C7  C  0  1  Y  N  N  28.061  -44.723  -1.048  -2.902   0.333  -0.249  C09  0OI   8  
0OI  C10  C8  C  0  1  Y  N  N  27.665  -45.740  -1.862  -1.652   0.891  -0.053  C10  0OI   9  
0OI  F11  F1  F  0  1  N  N  N  26.444  -46.264  -1.701  -1.488   2.229  -0.145  F11  0OI  10  
0OI  N02  N1  N  0  1  N  N  N  27.619  -48.893  -5.384   3.017   0.551   0.165  N02  0OI  11  
0OI  N04  N2  N  0  1  N  N  N  27.925  -47.296  -3.625   0.701   0.637   0.444  N04  0OI  12  
0OI  H1   H1  H  0  1  N  N  N  27.248  -50.286  -6.872   5.096   0.451  -0.095  H1   0OI  13  
0OI  H2   H2  H  0  1  N  N  N  28.006  -48.750  -7.414   4.311  -1.093   0.312  H2   0OI  14  
0OI  H3   H3  H  0  1  N  N  N  28.980  -49.966  -6.519   4.139  -0.412  -1.323  H3   0OI  15  
0OI  H4   H4  H  0  1  N  N  N  30.370  -46.114  -3.832   0.102  -1.936   0.559  H4   0OI  16  
0OI  H5   H5  H  0  1  N  N  N  31.134  -44.301  -2.342  -2.126  -2.920   0.209  H5   0OI  17  
0OI  H6   H6  H  0  1  N  N  N  29.673  -43.430  -0.584  -4.047  -1.472  -0.308  H6   0OI  18  
0OI  H7   H7  H  0  1  N  N  N  27.404  -44.326  -0.289  -3.747   0.966  -0.476  H7   0OI  19  
0OI  H8   H8  H  0  1  N  N  N  26.798  -49.194  -4.899   3.094   1.446   0.530  H8   0OI  20  
0OI  H9   H9  H  0  1  N  N  N  27.080  -47.699  -3.272   0.783   1.505   0.868  H9   0OI  21  
#   #
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
0OI  C01  N02  SING  N  N   1  
0OI  O12  C03  DOUB  N  N   2  
0OI  N02  C03  SING  N  N   3  
0OI  C03  N04  SING  N  N   4  
0OI  N04  C05  SING  N  N   5  
0OI  C06  C05  DOUB  Y  N   6  
0OI  C06  C07  SING  Y  N   7  
0OI  C05  C10  SING  Y  N   8  
0OI  C07  C08  DOUB  Y  N   9  
0OI  C10  F11  SING  N  N  10  
0OI  C10  C09  DOUB  Y  N  11  
0OI  C08  C09  SING  Y  N  12  
0OI  C01  H1   SING  N  N  13  
0OI  C01  H2   SING  N  N  14  
0OI  C01  H3   SING  N  N  15  
0OI  C06  H4   SING  N  N  16  
0OI  C07  H5   SING  N  N  17  
0OI  C08  H6   SING  N  N  18  
0OI  C09  H7   SING  N  N  19  
0OI  N02  H8   SING  N  N  20  
0OI  N04  H9   SING  N  N  21  
#   #
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
0OI  SMILES            ACDLabs               12.01  "O=C(Nc1ccccc1F)NC"  
0OI  InChI             InChI                 1.03   "InChI=1S/C8H9FN2O/c1-10-8(12)11-7-5-3-2-4-6(7)9/h2-5H,1H3,(H2,10,11,12)"  
0OI  InChIKey          InChI                 1.03   KCHHKGGVOQEHPF-UHFFFAOYSA-N  
0OI  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)Nc1ccccc1F"  
0OI  SMILES            CACTVS                3.385  "CNC(=O)Nc1ccccc1F"  
0OI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNC(=O)Nc1ccccc1F"  
0OI  SMILES            "OpenEye OEToolkits"  2.0.7  "CNC(=O)Nc1ccccc1F"  
#   #
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
0OI  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2-fluorophenyl)-N'-methylurea"  
0OI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(2-fluorophenyl)-3-methyl-urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0OI  "Create component"  2021-06-14  RCSB  
0OI  "Initial release"   2021-09-08  RCSB  
##
