data_YAG
#

_chem_comp.id                                   YAG
_chem_comp.name                                 "4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H22 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-15
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       334.433
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YAG
_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       7LPP
_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
YAG  C17  C1   C  0  1  N  N  N   3.138   7.476  61.905   3.605   1.421   0.081  C17  YAG   1  
YAG  C20  C2   C  0  1  N  N  N   5.157   5.894  60.903   4.026  -1.436  -0.138  C20  YAG   2  
YAG  C21  C3   C  0  1  N  N  N   3.779   9.351  60.472   5.844   1.699   1.159  C21  YAG   3  
YAG  C01  C4   C  0  1  Y  N  N   4.422   4.593  66.736  -1.980  -0.533  -0.332  C01  YAG   4  
YAG  C02  C5   C  0  1  Y  N  N   3.844   4.304  68.124  -3.353  -0.311   0.170  C02  YAG   5  
YAG  C03  C6   C  0  1  Y  N  N   4.571   4.618  69.264  -3.802  -0.990   1.304  C03  YAG   6  
YAG  C04  C7   C  0  1  Y  N  N   4.041   4.354  70.518  -5.084  -0.780   1.769  C04  YAG   7  
YAG  C05  C8   C  0  1  Y  N  N   2.784   3.779  70.632  -5.927   0.100   1.115  C05  YAG   8  
YAG  C06  C9   C  0  1  Y  N  N   2.056   3.467  69.495  -5.488   0.779  -0.013  C06  YAG   9  
YAG  C08  C10  C  0  1  N  N  N   0.113   3.113  70.801  -7.632   1.803  -0.108  C08  YAG  10  
YAG  C09  C11  C  0  1  Y  N  N   2.588   3.732  68.242  -4.201   0.581  -0.485  C09  YAG  11  
YAG  C11  C12  C  0  1  Y  N  N   4.750   4.874  64.312   0.368  -1.165  -0.861  C11  YAG  12  
YAG  C12  C13  C  0  1  Y  N  N   5.935   5.213  65.028  -0.214  -0.273  -1.670  C12  YAG  13  
YAG  C14  C14  C  0  1  N  N  N   4.573   4.927  62.791   1.775  -1.690  -0.992  C14  YAG  14  
YAG  C16  C15  C  0  1  N  N  N   4.287   7.084  62.824   2.759   0.515  -0.816  C16  YAG  15  
YAG  C18  C16  C  0  1  N  N  N   3.600   7.836  60.560   5.011   0.831   0.214  C18  YAG  16  
YAG  C19  C17  C  0  1  N  N  N   4.844   7.213  60.182   4.909  -0.589   0.780  C19  YAG  17  
YAG  N13  N1   N  0  1  Y  N  N   5.719   5.040  66.480  -1.452   0.046  -1.372  N13  YAG  18  
YAG  N15  N2   N  0  1  N  N  N   5.031   5.947  62.357   2.691  -0.830  -0.231  N15  YAG  19  
YAG  O07  O1   O  0  1  N  N  N   0.785   2.886  69.595  -6.321   1.643  -0.652  O07  YAG  20  
YAG  O22  O2   O  0  1  N  N  N   4.220   9.661  59.178   7.156   1.147   1.282  O22  YAG  21  
YAG  O23  O3   O  0  1  N  N  N   2.541   7.423  59.589   5.635   0.789  -1.071  O23  YAG  22  
YAG  S10  S1   S  0  1  Y  N  N   3.614   4.424  65.340  -0.791  -1.617   0.387  S10  YAG  23  
YAG  H1   H1   H  0  1  N  N  N   2.614   8.339  62.342   3.668   2.415  -0.361  H1   YAG  24  
YAG  H2   H2   H  0  1  N  N  N   2.443   6.627  61.825   3.144   1.490   1.067  H2   YAG  25  
YAG  H3   H3   H  0  1  N  N  N   4.465   5.126  60.527   4.473  -1.484  -1.130  H3   YAG  26  
YAG  H4   H4   H  0  1  N  N  N   6.191   5.607  60.659   3.939  -2.443   0.270  H4   YAG  27  
YAG  H5   H5   H  0  1  N  N  N   4.525   9.682  61.210   5.911   2.711   0.758  H5   YAG  28  
YAG  H6   H6   H  0  1  N  N  N   2.820   9.852  60.670   5.368   1.728   2.140  H6   YAG  29  
YAG  H7   H7   H  0  1  N  N  N   5.549   5.068  69.174  -3.147  -1.678   1.816  H7   YAG  30  
YAG  H8   H8   H  0  1  N  N  N   4.607   4.596  71.405  -5.431  -1.306   2.647  H8   YAG  31  
YAG  H9   H9   H  0  1  N  N  N   2.372   3.574  71.609  -6.929   0.259   1.484  H9   YAG  32  
YAG  H10  H10  H  0  1  N  N  N  -0.868   2.616  70.774  -8.191   2.517  -0.711  H10  YAG  33  
YAG  H11  H11  H  0  1  N  N  N   0.707   2.707  71.633  -8.147   0.842  -0.112  H11  YAG  34  
YAG  H12  H12  H  0  1  N  N  N  -0.028   4.195  70.944  -7.558   2.170   0.916  H12  YAG  35  
YAG  H13  H13  H  0  1  N  N  N   2.021   3.491  67.355  -3.858   1.113  -1.360  H13  YAG  36  
YAG  H14  H14  H  0  1  N  N  N   6.857   5.548  64.575   0.301   0.155  -2.517  H14  YAG  37  
YAG  H15  H15  H  0  1  N  N  N   3.501   4.877  62.548   1.821  -2.706  -0.601  H15  YAG  38  
YAG  H16  H16  H  0  1  N  N  N   5.093   4.072  62.334   2.066  -1.691  -2.043  H16  YAG  39  
YAG  H17  H17  H  0  1  N  N  N   4.974   7.939  62.907   1.753   0.925  -0.901  H17  YAG  40  
YAG  H18  H18  H  0  1  N  N  N   3.874   6.847  63.816   3.213   0.458  -1.806  H18  YAG  41  
YAG  H19  H19  H  0  1  N  N  N   4.809   7.011  59.101   4.469  -0.552   1.777  H19  YAG  42  
YAG  H20  H20  H  0  1  N  N  N   5.659   7.920  60.397   5.904  -1.030   0.837  H20  YAG  43  
YAG  H22  H22  H  0  1  N  N  N   4.338  10.600  59.100   7.740   1.648   1.868  H22  YAG  44  
YAG  H23  H23  H  0  1  N  N  N   1.716   7.828  59.829   6.531   0.424  -1.062  H23  YAG  45  
#   #
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
YAG  O22  C21  SING  N  N   1  
YAG  O23  C18  SING  N  N   2  
YAG  C19  C18  SING  N  N   3  
YAG  C19  C20  SING  N  N   4  
YAG  C21  C18  SING  N  N   5  
YAG  C18  C17  SING  N  N   6  
YAG  C20  N15  SING  N  N   7  
YAG  C17  C16  SING  N  N   8  
YAG  N15  C14  SING  N  N   9  
YAG  N15  C16  SING  N  N  10  
YAG  C14  C11  SING  N  N  11  
YAG  C11  C12  DOUB  Y  N  12  
YAG  C11  S10  SING  Y  N  13  
YAG  C12  N13  SING  Y  N  14  
YAG  S10  C01  SING  Y  N  15  
YAG  N13  C01  DOUB  Y  N  16  
YAG  C01  C02  SING  N  N  17  
YAG  C02  C09  DOUB  Y  N  18  
YAG  C02  C03  SING  Y  N  19  
YAG  C09  C06  SING  Y  N  20  
YAG  C03  C04  DOUB  Y  N  21  
YAG  C06  O07  SING  N  N  22  
YAG  C06  C05  DOUB  Y  N  23  
YAG  O07  C08  SING  N  N  24  
YAG  C04  C05  SING  Y  N  25  
YAG  C17  H1   SING  N  N  26  
YAG  C17  H2   SING  N  N  27  
YAG  C20  H3   SING  N  N  28  
YAG  C20  H4   SING  N  N  29  
YAG  C21  H5   SING  N  N  30  
YAG  C21  H6   SING  N  N  31  
YAG  C03  H7   SING  N  N  32  
YAG  C04  H8   SING  N  N  33  
YAG  C05  H9   SING  N  N  34  
YAG  C08  H10  SING  N  N  35  
YAG  C08  H11  SING  N  N  36  
YAG  C08  H12  SING  N  N  37  
YAG  C09  H13  SING  N  N  38  
YAG  C12  H14  SING  N  N  39  
YAG  C14  H15  SING  N  N  40  
YAG  C14  H16  SING  N  N  41  
YAG  C16  H17  SING  N  N  42  
YAG  C16  H18  SING  N  N  43  
YAG  C19  H19  SING  N  N  44  
YAG  C19  H20  SING  N  N  45  
YAG  O22  H22  SING  N  N  46  
YAG  O23  H23  SING  N  N  47  
#   #
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
YAG  InChI             InChI                 1.03   "InChI=1S/C17H22N2O3S/c1-22-14-4-2-3-13(9-14)16-18-10-15(23-16)11-19-7-5-17(21,12-20)6-8-19/h2-4,9-10,20-21H,5-8,11-12H2,1H3"  
YAG  InChIKey          InChI                 1.03   FXCZNKJONOHACS-UHFFFAOYSA-N  
YAG  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2"  
YAG  SMILES            CACTVS                3.385  "COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2"  
YAG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O"  
YAG  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O"  
#
_pdbx_chem_comp_identifier.comp_id          YAG
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YAG  "Create component"  2021-02-15  RCSB  
YAG  "Initial release"   2021-09-01  RCSB  
##
