data_ECN
#

_chem_comp.id                                   ECN
_chem_comp.name                                 "1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H15 Cl3 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        S-Econazole
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-03-12
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       381.684
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ECN
_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       ?
_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
ECN  C1    C1    C   0  1  Y  N  N  -53.260  53.627  -31.665   2.596   0.145   0.536  C1    ECN   1  
ECN  C2    C2    C   0  1  Y  N  N  -53.263  53.704  -33.077   2.878   1.206   1.375  C2    ECN   2  
ECN  CL4   CL4   CL  0  0  N  N  N  -57.736  50.837  -32.077  -3.569  -1.561   1.415  CL4   ECN   3  
ECN  C6    C6    C   0  1  Y  N  N  -56.209  54.043  -28.465   1.038  -4.651  -0.042  C6    ECN   4  
ECN  C7    C7    C   0  1  Y  N  N  -56.195  52.982  -29.304  -0.145  -4.011   0.018  C7    ECN   5  
ECN  C9    C9    C   0  1  Y  N  N  -53.870  56.019  -31.525   4.618   0.563  -0.675  C9    ECN   6  
ECN  C10   C10   C   0  1  Y  N  N  -53.563  54.785  -30.915   3.465  -0.177  -0.490  C10   ECN   7  
ECN  C11   C11   C   0  1  Y  N  N  -53.880  56.128  -32.890   4.901   1.625   0.165  C11   ECN   8  
ECN  CL2   CL2   CL  0  0  N  N  N  -54.254  57.654  -33.574   6.349   2.555  -0.068  CL2   ECN   9  
ECN  C14   C14   C   0  1  Y  N  N  -56.634  49.483  -32.085  -3.338  -0.095   0.515  C14   ECN  10  
ECN  C15   C15   C   0  1  Y  N  N  -57.018  48.247  -32.697  -4.384   0.799   0.369  C15   ECN  11  
ECN  C16   C16   C   0  1  Y  N  N  -56.115  47.131  -32.713  -4.199   1.967  -0.349  C16   ECN  12  
ECN  C17   C17   C   0  1  Y  N  N  -54.850  47.247  -32.116  -2.969   2.241  -0.920  C17   ECN  13  
ECN  CL8   CL8   CL  0  0  N  N  N  -56.545  45.640  -33.463  -5.510   3.090  -0.533  CL8   ECN  14  
ECN  N19   N19   N   0  1  Y  N  N  -55.357  53.772  -27.480   1.862  -3.928  -0.815  N19   ECN  15  
ECN  C19   C19   C   0  1  N  N  N  -54.921  50.753  -29.337  -1.058  -1.869  -0.970  C19   ECN  16  
ECN  C20   C20   C   0  1  N  N  S  -54.873  50.866  -30.866  -0.967  -0.790   0.111  C20   ECN  17  
ECN  O20   O20   O   0  1  N  N  N  -53.515  51.133  -31.403   0.274  -0.093  -0.015  O20   ECN  18  
ECN  C5    C5    C   0  1  Y  N  N  -55.345  49.583  -31.498  -2.107   0.182  -0.053  C5    ECN  19  
ECN  N1    N1    N   0  1  Y  N  N  -55.294  52.060  -28.784  -0.022  -2.878  -0.740  N1    ECN  20  
ECN  C3    C3    C   0  1  Y  N  N  -54.812  52.591  -27.667   1.234  -2.865  -1.237  C3    ECN  21  
ECN  C8    C8    C   0  1  N  N  N  -52.930  52.348  -30.888   1.342  -0.666   0.742  C8    ECN  22  
ECN  C13   C13   C   0  1  Y  N  N  -53.578  54.975  -33.696   4.030   1.946   1.191  C13   ECN  23  
ECN  C21   C21   C   0  1  Y  N  N  -54.465  48.462  -31.514  -1.925   1.347  -0.774  C21   ECN  24  
ECN  H2    H2    H   0  1  N  N  N  -53.036  52.837  -33.679   2.198   1.456   2.176  H2    ECN  25  
ECN  H10   H10   H   0  1  N  N  N  -53.559  54.723  -29.837   3.244  -1.006  -1.146  H10   ECN  26  
ECN  H8C1  H8C1  H   0  0  N  N  N  -51.837  52.224  -30.890   1.513  -1.690   0.410  H8C1  ECN  27  
ECN  H8C2  H8C2  H   0  0  N  N  N  -53.282  52.481  -29.854   1.079  -0.665   1.799  H8C2  ECN  28  
ECN  H13   H13   H   0  1  N  N  N  -53.586  55.058  -34.773   4.251   2.775   1.847  H13   ECN  29  
ECN  H6    H6    H   0  1  N  N  N  -56.800  54.940  -28.574   1.283  -5.581   0.451  H6    ECN  30  
ECN  H7    H7    H   0  1  N  N  N  -56.775  52.872  -30.208  -1.023  -4.331   0.559  H7    ECN  31  
ECN  H9    H9    H   0  1  N  N  N  -54.098  56.880  -30.914   5.298   0.311  -1.476  H9    ECN  32  
ECN  H15   H15   H   0  1  N  N  N  -57.994  48.153  -33.150  -5.344   0.585   0.814  H15   ECN  33  
ECN  H17   H17   H   0  1  N  N  N  -54.172  46.406  -32.118  -2.824   3.153  -1.480  H17   ECN  34  
ECN  H21   H21   H   0  1  N  N  N  -53.489  48.545  -31.058  -0.965   1.561  -1.220  H21   ECN  35  
ECN  H3    H3    H   0  1  N  N  N  -54.087  52.126  -27.015   1.650  -2.101  -1.878  H3    ECN  36  
ECN  H191  H191  H   0  0  N  N  N  -55.667  50.000  -29.044  -2.040  -2.341  -0.931  H191  ECN  37  
ECN  H192  H192  H   0  0  N  N  N  -53.932  50.457  -28.956  -0.912  -1.415  -1.950  H192  ECN  38  
ECN  H20   H20   H   0  1  N  N  N  -55.546  51.680  -31.174  -1.024  -1.255   1.094  H20   ECN  39  
#   #
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
ECN  C1   C2    SING  Y  N   1  
ECN  C6   C7    DOUB  Y  N   2  
ECN  C1   C10   DOUB  Y  N   3  
ECN  C9   C10   SING  Y  N   4  
ECN  C9   C11   DOUB  Y  N   5  
ECN  C11  CL2   SING  N  N   6  
ECN  CL4  C14   SING  N  N   7  
ECN  C14  C15   SING  Y  N   8  
ECN  C15  C16   DOUB  Y  N   9  
ECN  C16  C17   SING  Y  N  10  
ECN  C16  CL8   SING  N  N  11  
ECN  C6   N19   SING  Y  N  12  
ECN  C19  C20   SING  N  N  13  
ECN  C20  O20   SING  N  N  14  
ECN  C14  C5    DOUB  Y  N  15  
ECN  C20  C5    SING  N  N  16  
ECN  C7   N1    SING  Y  N  17  
ECN  C19  N1    SING  N  N  18  
ECN  N19  C3    DOUB  Y  N  19  
ECN  N1   C3    SING  Y  N  20  
ECN  C1   C8    SING  N  N  21  
ECN  O20  C8    SING  N  N  22  
ECN  C2   C13   DOUB  Y  N  23  
ECN  C11  C13   SING  Y  N  24  
ECN  C17  C21   DOUB  Y  N  25  
ECN  C5   C21   SING  Y  N  26  
ECN  C2   H2    SING  N  N  27  
ECN  C10  H10   SING  N  N  28  
ECN  C8   H8C1  SING  N  N  29  
ECN  C8   H8C2  SING  N  N  30  
ECN  C13  H13   SING  N  N  31  
ECN  C6   H6    SING  N  N  32  
ECN  C7   H7    SING  N  N  33  
ECN  C9   H9    SING  N  N  34  
ECN  C15  H15   SING  N  N  35  
ECN  C17  H17   SING  N  N  36  
ECN  C21  H21   SING  N  N  37  
ECN  C3   H3    SING  N  N  38  
ECN  C19  H191  SING  N  N  39  
ECN  C19  H192  SING  N  N  40  
ECN  C20  H20   SING  N  N  41  
#   #
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
ECN  SMILES            ACDLabs               12.01  "Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn3ccnc3"  
ECN  InChI             InChI                 1.03   "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1"  
ECN  InChIKey          InChI                 1.03   LEZWWPYKPKIXLL-GOSISDBHSA-N  
ECN  SMILES_CANONICAL  CACTVS                3.370  "Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1"  
ECN  SMILES            CACTVS                3.370  "Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1"  
ECN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl"  
ECN  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl"  
#   #
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
ECN  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole"  
ECN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ECN  "Create component"      2007-03-12  RCSB  
ECN  "Modify descriptor"     2011-06-04  RCSB  
ECN  "Modify synonyms"       2012-07-23  RCSB  
ECN  "Modify aromatic_flag"  2012-07-23  RCSB  
ECN  "Other modification"    2012-07-23  RCSB  
ECN  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ECN
_pdbx_chem_comp_synonyms.name        S-Econazole
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
