data_CLU
#

_chem_comp.id                                   CLU
_chem_comp.name                                 "2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H9 Cl2 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        CLONIDINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-05-01
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       230.094
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CLU
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "Corina V3.40"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
CLU  CL1   CL1   CL  0  0  N  N  N   2.990  16.067  51.013   0.567  -2.714   0.459  CL1   CLU   1  
CLU  CAM   CAM   C   0  1  Y  N  N   4.067  16.979  49.905   1.339   1.206   0.060  CAM   CLU   2  
CLU  CAE   CAE   C   0  1  Y  N  N   5.447  16.855  50.027   2.568   1.196  -0.570  CAE   CLU   3  
CLU  CAC   CAC   C   0  1  Y  N  N   6.286  17.560  49.172   3.178  -0.005  -0.883  CAC   CLU   4  
CLU  CAD   CAD   C   0  1  Y  N  N   5.738  18.383  48.196   2.564  -1.204  -0.567  CAD   CLU   5  
CLU  CAN   CAN   C   0  1  Y  N  N   3.520  17.809  48.938   0.713   0.000   0.382  CAN   CLU   6  
CLU  CAL   CAL   C   0  1  Y  N  N   4.357  18.504  48.078   1.336  -1.209   0.064  CAL   CLU   7  
CLU  CL2   CL2   CL  0  0  N  N  N   3.666  19.568  46.809   0.577   2.715   0.457  CL2   CLU   8  
CLU  NAJ   NAJ   N   0  1  N  N  N   2.192  17.890  48.827  -0.506   0.003   1.008  NAJ   CLU   9  
CLU  CAK   CAK   C   0  1  N  N  N   1.264  18.834  49.263  -1.609   0.003   0.296  CAK   CLU  10  
CLU  NAI   NAI   N   0  1  N  N  N   1.612  19.931  49.932  -1.627  -0.005  -1.069  NAI   CLU  11  
CLU  CAG   CAG   C   0  1  N  N  N   0.460  20.581  50.558  -3.022  -0.002  -1.531  CAG   CLU  12  
CLU  CAF   CAF   C   0  1  N  N  N  -0.707  20.059  49.701  -3.856   0.009  -0.238  CAF   CLU  13  
CLU  NAH   NAH   N   0  1  N  N  N  -0.120  18.855  49.119  -2.861   0.006   0.843  NAH   CLU  14  
CLU  HAE   HAE   H   0  1  N  N  N   5.866  16.211  50.786   3.053   2.128  -0.820  HAE   CLU  15  
CLU  HAC   HAC   H   0  1  N  N  N   7.358  17.469  49.266   4.139  -0.007  -1.376  HAC   CLU  16  
CLU  HAD   HAD   H   0  1  N  N  N   6.386  18.930  47.527   3.047  -2.138  -0.813  HAD   CLU  17  
CLU  HNAI  HNAI  H   0  0  N  N  N   2.550  20.271  49.999  -0.844  -0.011  -1.643  HNAI  CLU  18  
CLU  HAG1  1HAG  H   0  0  N  N  N   0.353  20.301  51.616  -3.225   0.891  -2.123  HAG1  CLU  19  
CLU  HAG2  2HAG  H   0  0  N  N  N   0.533  21.678  50.582  -3.232  -0.900  -2.112  HAG2  CLU  20  
CLU  HAF1  1HAF  H   0  0  N  N  N  -1.600  19.838  50.303  -4.472   0.907  -0.190  HAF1  CLU  21  
CLU  HAF2  2HAF  H   0  0  N  N  N  -1.074  20.782  48.957  -4.479  -0.884  -0.180  HAF2  CLU  22  
CLU  HNAH  HNAH  H   0  0  N  N  N  -0.648  18.133  48.671  -3.060   0.008   1.792  HNAH  CLU  23  
#   #
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
CLU  CL1  CAL   SING  N  N   1  
CLU  CAM  CAN   DOUB  Y  N   2  
CLU  CAM  CAE   SING  Y  N   3  
CLU  CAM  CL2   SING  N  N   4  
CLU  CAE  CAC   DOUB  Y  N   5  
CLU  CAE  HAE   SING  N  N   6  
CLU  CAC  CAD   SING  Y  N   7  
CLU  CAC  HAC   SING  N  N   8  
CLU  CAD  CAL   DOUB  Y  N   9  
CLU  CAD  HAD   SING  N  N  10  
CLU  CAN  CAL   SING  Y  N  11  
CLU  CAN  NAJ   SING  N  N  12  
CLU  NAJ  CAK   DOUB  N  N  13  
CLU  CAK  NAH   SING  N  N  14  
CLU  CAK  NAI   SING  N  N  15  
CLU  NAI  CAG   SING  N  N  16  
CLU  NAI  HNAI  SING  N  N  17  
CLU  CAG  CAF   SING  N  N  18  
CLU  CAG  HAG1  SING  N  N  19  
CLU  CAG  HAG2  SING  N  N  20  
CLU  CAF  NAH   SING  N  N  21  
CLU  CAF  HAF1  SING  N  N  22  
CLU  CAF  HAF2  SING  N  N  23  
CLU  NAH  HNAH  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
CLU  SMILES            ACDLabs               10.04  "Clc2c(\N=C1/NCCN1)c(Cl)ccc2"  
CLU  SMILES_CANONICAL  CACTVS                3.341  "Clc1cccc(Cl)c1N=C2NCCN2"  
CLU  SMILES            CACTVS                3.341  "Clc1cccc(Cl)c1N=C2NCCN2"  
CLU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(c(c(c1)Cl)N=C2NCCN2)Cl"  
CLU  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(c(c(c1)Cl)N=C2NCCN2)Cl"  
CLU  InChI             InChI                 1.03   "InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)"  
CLU  InChIKey          InChI                 1.03   GJSURZIOUXUGAL-UHFFFAOYSA-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
CLU  "SYSTEMATIC NAME"  ACDLabs               10.04  "2,6-dichloro-N-imidazolidin-2-ylideneaniline"  
CLU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-(2,6-dichlorophenyl)imidazolidin-2-imine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CLU  "Create component"   2007-05-01  RCSB  
CLU  "Modify descriptor"  2011-06-04  RCSB  
CLU  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CLU
_pdbx_chem_comp_synonyms.name        CLONIDINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
