data_SK0
#

_chem_comp.id                                   SK0
_chem_comp.name                                 "(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H16 Cl N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-24
_chem_comp.pdbx_modified_date                   2021-02-19
_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                       289.757
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SK0
_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       7JV5
_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
SK0  C01   C1   C   0  1  Y  N  N  89.161  107.739  78.508  -0.001  -0.167  -0.298  C01   SK0   1  
SK0  C02   C2   C   0  1  Y  N  N  89.607  107.591  79.823  -1.238  -0.676   0.033  C02   SK0   2  
SK0  C03   C3   C   0  1  Y  N  N  88.180  108.698  78.256   0.146   1.196  -0.516  C03   SK0   3  
SK0  C04   C4   C   0  1  Y  N  N  89.088  108.382  80.837  -2.335   0.167   0.132  C04   SK0   4  
SK0  C05   C5   C   0  1  Y  N  N  87.666  109.487  79.274  -0.943   2.044  -0.414  C05   SK0   5  
SK0  C06   C6   C   0  1  Y  N  N  88.120  109.330  80.569  -2.193   1.527  -0.090  C06   SK0   6  
SK0  C07   C7   C   0  1  N  N  R  89.721  106.861  77.354   1.218  -1.043  -0.452  C07   SK0   7  
SK0  C08   C8   C   0  1  N  N  N  91.262  106.861  77.217   1.147  -2.288   0.432  C08   SK0   8  
SK0  C09   C9   C   0  1  N  N  N  90.655  106.590  80.229  -1.431  -2.146   0.300  C09   SK0   9  
SK0  C10   C10  C   0  1  N  N  N  91.993  106.798  79.544  -0.812  -3.010  -0.802  C10   SK0  10  
SK0  C11   C11  C   0  1  Y  N  N  89.200  107.264  75.969   2.442  -0.248  -0.078  C11   SK0  11  
SK0  C12   C12  C   0  1  Y  N  N  88.090  106.621  75.434   3.447  -0.048  -1.006  C12   SK0  12  
SK0  C13   C13  C   0  1  Y  N  N  89.837  108.263  75.229   2.558   0.287   1.192  C13   SK0  13  
SK0  C14   C14  C   0  1  Y  N  N  87.614  106.978  74.181   4.570   0.681  -0.663  C14   SK0  14  
SK0  C15   C15  C   0  1  Y  N  N  89.361  108.618  73.978   3.681   1.016   1.535  C15   SK0  15  
SK0  C16   C16  C   0  1  Y  N  N  88.250  107.975  73.454   4.689   1.210   0.609  C16   SK0  16  
SK0  N01   N1   N   0  1  N  N  N  92.004  106.123  78.245   0.542  -3.363  -0.368  N01   SK0  17  
SK0  O01   O1   O   0  1  N  N  N  86.715  110.418  79.005  -0.791   3.378  -0.628  O01   SK0  18  
SK0  O02   O2   O   0  1  N  N  N  87.621  110.099  81.575  -3.270   2.352   0.009  O02   SK0  19  
SK0  CL01  CL1  CL  0  0  N  N  N  89.657  108.182  82.448  -3.892  -0.485   0.537  CL01  SK0  20  
SK0  H1    H1   H   0  1  N  N  N  87.814  108.829  77.248   1.117   1.597  -0.768  H1    SK0  21  
SK0  H2    H2   H   0  1  N  N  N  89.404  105.825  77.543   1.302  -1.353  -1.493  H2    SK0  22  
SK0  H3    H3   H   0  1  N  N  N  91.512  106.420  76.241   2.150  -2.578   0.744  H3    SK0  23  
SK0  H4    H4   H   0  1  N  N  N  91.601  107.907  77.244   0.530  -2.086   1.307  H4    SK0  24  
SK0  H5    H5   H   0  1  N  N  N  90.289  105.583  79.979  -0.966  -2.398   1.253  H5    SK0  25  
SK0  H6    H6   H   0  1  N  N  N  90.806  106.666  81.316  -2.499  -2.359   0.358  H6    SK0  26  
SK0  H7    H7   H   0  1  N  N  N  92.793  106.385  80.176  -1.404  -3.915  -0.942  H7    SK0  27  
SK0  H8    H8   H   0  1  N  N  N  92.162  107.875  79.396  -0.769  -2.448  -1.735  H8    SK0  28  
SK0  H9    H9   H   0  1  N  N  N  87.597  105.841  75.995   3.355  -0.462  -1.999  H9    SK0  29  
SK0  H10   H10  H   0  1  N  N  N  90.705  108.761  75.635   1.771   0.135   1.916  H10   SK0  30  
SK0  H11   H11  H   0  1  N  N  N  86.748  106.480  73.771   5.356   0.836  -1.388  H11   SK0  31  
SK0  H12   H12  H   0  1  N  N  N  89.854  109.394  73.412   3.771   1.434   2.526  H12   SK0  32  
SK0  H13   H13  H   0  1  N  N  N  87.879  108.250  72.478   5.566   1.780   0.876  H13   SK0  33  
SK0  H14   H14  H   0  1  N  N  N  91.590  105.219  78.351   1.125  -3.598  -1.158  H14   SK0  34  
SK0  H16   H16  H   0  1  N  N  N  86.475  110.867  79.807  -0.920   3.646  -1.548  H16   SK0  35  
SK0  H17   H17  H   0  1  N  N  N  88.040  109.861  82.394  -3.753   2.469  -0.821  H17   SK0  36  
#   #
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
SK0  C16  C15   DOUB  Y  N   1  
SK0  C16  C14   SING  Y  N   2  
SK0  C15  C13   SING  Y  N   3  
SK0  C14  C12   DOUB  Y  N   4  
SK0  C13  C11   DOUB  Y  N   5  
SK0  C12  C11   SING  Y  N   6  
SK0  C11  C07   SING  N  N   7  
SK0  C08  C07   SING  N  N   8  
SK0  C08  N01   SING  N  N   9  
SK0  C07  C01   SING  N  N  10  
SK0  N01  C10   SING  N  N  11  
SK0  C03  C01   DOUB  Y  N  12  
SK0  C03  C05   SING  Y  N  13  
SK0  C01  C02   SING  Y  N  14  
SK0  O01  C05   SING  N  N  15  
SK0  C05  C06   DOUB  Y  N  16  
SK0  C10  C09   SING  N  N  17  
SK0  C02  C09   SING  N  N  18  
SK0  C02  C04   DOUB  Y  N  19  
SK0  C06  C04   SING  Y  N  20  
SK0  C06  O02   SING  N  N  21  
SK0  C04  CL01  SING  N  N  22  
SK0  C03  H1    SING  N  N  23  
SK0  C07  H2    SING  N  N  24  
SK0  C08  H3    SING  N  N  25  
SK0  C08  H4    SING  N  N  26  
SK0  C09  H5    SING  N  N  27  
SK0  C09  H6    SING  N  N  28  
SK0  C10  H7    SING  N  N  29  
SK0  C10  H8    SING  N  N  30  
SK0  C12  H9    SING  N  N  31  
SK0  C13  H10   SING  N  N  32  
SK0  C14  H11   SING  N  N  33  
SK0  C15  H12   SING  N  N  34  
SK0  C16  H13   SING  N  N  35  
SK0  N01  H14   SING  N  N  36  
SK0  O01  H16   SING  N  N  37  
SK0  O02  H17   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
SK0  SMILES            ACDLabs               12.01  "c31c(CCNCC1c2ccccc2)c(Cl)c(c(c3)O)O"  
SK0  InChI             InChI                 1.03   "InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2/t13-/m1/s1"  
SK0  InChIKey          InChI                 1.03   GHWJEDJMOVUXEC-CYBMUJFWSA-N  
SK0  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3"  
SK0  SMILES            CACTVS                3.385  "Oc1cc2[CH](CNCCc2c(Cl)c1O)c3ccccc3"  
SK0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)[C@H]2CNCCc3c2cc(c(c3Cl)O)O"  
SK0  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O"  
#   #
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
SK0  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol"  
SK0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{R})-6-chloranyl-1-phenyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SK0  "Create component"  2020-08-24  RCSB  
SK0  "Initial release"   2021-02-24  RCSB  
##
