data_T9Z
#

_chem_comp.id                                   T9Z
_chem_comp.name                                 "2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2020-12-20
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       244.309
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9Z
_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       7BCD
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
T9Z  C10  C1   C  0  1  Y  N  N  -0.714   -9.151  8.058   0.884  -0.783  -0.480  C10  T9Z   1  
T9Z  C15  C2   C  0  1  N  N  N  -0.725   -4.207  6.033  -3.282   0.926   1.540  C15  T9Z   2  
T9Z  C17  C3   C  0  1  N  N  N  -1.423   -5.983  4.539  -4.469  -0.834   0.432  C17  T9Z   3  
T9Z  C01  C4   C  0  1  Y  N  N  -1.707  -13.180  9.034   4.722   0.228   0.841  C01  T9Z   4  
T9Z  C02  C5   C  0  1  Y  N  N  -2.627  -12.150  9.328   4.284  -1.093   0.914  C02  T9Z   5  
T9Z  C03  C6   C  0  1  Y  N  N  -2.290  -10.810  9.006   3.039  -1.442   0.489  C03  T9Z   6  
T9Z  C04  C7   C  0  1  Y  N  N  -1.056  -10.511  8.391   2.181  -0.459  -0.030  C04  T9Z   7  
T9Z  C05  C8   C  0  1  Y  N  N  -0.165  -11.521  8.091   2.626   0.884  -0.105  C05  T9Z   8  
T9Z  C06  C9   C  0  1  Y  N  N  -0.504  -12.881  8.424   3.918   1.207   0.343  C06  T9Z   9  
T9Z  C07  C10  C  0  1  Y  N  N   1.089  -11.230  7.455   1.767   1.867  -0.625  C07  T9Z  10  
T9Z  C08  C11  C  0  1  Y  N  N   1.422   -9.902  7.137   0.521   1.520  -1.051  C08  T9Z  11  
T9Z  C09  C12  C  0  1  Y  N  N   0.504   -8.867  7.452   0.081   0.201  -0.984  C09  T9Z  12  
T9Z  C12  C13  C  0  1  N  N  N   0.899   -7.378  7.101  -1.305  -0.145  -1.465  C12  T9Z  13  
T9Z  C14  C14  C  0  1  N  N  N   0.182   -5.200  6.743  -2.340   1.049   0.339  C14  T9Z  14  
T9Z  C18  C15  C  0  1  N  N  N  -0.459   -6.920  5.247  -3.529  -0.714  -0.770  C18  T9Z  15  
T9Z  N13  N1   N  1  1  N  N  N  -0.239   -6.546  6.622  -2.208  -0.261  -0.313  N13  T9Z  16  
T9Z  O11  O1   O  0  1  N  N  N  -1.602   -8.122  8.350   0.439  -2.064  -0.417  O11  T9Z  17  
T9Z  O16  O2   O  0  1  N  N  N  -1.088   -4.609  4.701  -4.549   0.430   1.096  O16  T9Z  18  
T9Z  H1   H1   H  0  1  N  N  N  -0.204   -3.240  5.974  -2.856   0.236   2.268  H1   T9Z  19  
T9Z  H2   H2   H  0  1  N  N  N  -1.645   -4.092  6.624  -3.415   1.905   2.000  H2   T9Z  20  
T9Z  H3   H3   H  0  1  N  N  N  -2.432   -6.147  4.945  -5.461  -1.129   0.091  H3   T9Z  21  
T9Z  H4   H4   H  0  1  N  N  N  -1.416   -6.220  3.465  -4.083  -1.584   1.122  H4   T9Z  22  
T9Z  H5   H5   H  0  1  N  N  N  -1.944  -14.203  9.286   5.715   0.479   1.184  H5   T9Z  23  
T9Z  H6   H6   H  0  1  N  N  N  -3.575  -12.379  9.792   4.942  -1.850   1.312  H6   T9Z  24  
T9Z  H7   H7   H  0  1  N  N  N  -2.983  -10.013  9.233   2.713  -2.470   0.551  H7   T9Z  25  
T9Z  H8   H8   H  0  1  N  N  N   0.190  -13.676  8.194   4.271   2.226   0.293  H8   T9Z  26  
T9Z  H9   H9   H  0  1  N  N  N   1.775  -12.030  7.221   2.094   2.895  -0.687  H9   T9Z  27  
T9Z  H10  H10  H  0  1  N  N  N   2.363   -9.673  6.660  -0.133   2.279  -1.454  H10  T9Z  28  
T9Z  H11  H11  H  0  1  N  N  N   1.667   -7.400  6.313  -1.664   0.639  -2.132  H11  T9Z  29  
T9Z  H12  H12  H  0  1  N  N  N   1.314   -6.908  8.005  -1.277  -1.093  -2.002  H12  T9Z  30  
T9Z  H13  H13  H  0  1  N  N  N   1.192   -5.113  6.317  -2.748   1.770  -0.370  H13  T9Z  31  
T9Z  H14  H14  H  0  1  N  N  N   0.211   -4.940  7.812  -1.361   1.387   0.679  H14  T9Z  32  
T9Z  H15  H15  H  0  1  N  N  N  -0.873   -7.939  5.220  -3.432  -1.686  -1.255  H15  T9Z  33  
T9Z  H16  H16  H  0  1  N  N  N   0.505   -6.901  4.717  -3.936   0.007  -1.479  H16  T9Z  34  
T9Z  H17  H17  H  0  1  N  N  N  -1.053   -6.723  7.175  -1.832  -0.927   0.344  H17  T9Z  35  
T9Z  H18  H18  H  0  1  N  N  N  -2.381   -8.481  8.759  -0.009  -2.284   0.412  H18  T9Z  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
T9Z  C17  O16  SING  N  N   1  
T9Z  C17  C18  SING  N  N   2  
T9Z  O16  C15  SING  N  N   3  
T9Z  C18  N13  SING  N  N   4  
T9Z  C15  C14  SING  N  N   5  
T9Z  N13  C14  SING  N  N   6  
T9Z  N13  C12  SING  N  N   7  
T9Z  C12  C09  SING  N  N   8  
T9Z  C08  C09  DOUB  Y  N   9  
T9Z  C08  C07  SING  Y  N  10  
T9Z  C09  C10  SING  Y  N  11  
T9Z  C07  C05  DOUB  Y  N  12  
T9Z  C10  O11  SING  N  N  13  
T9Z  C10  C04  DOUB  Y  N  14  
T9Z  C05  C04  SING  Y  N  15  
T9Z  C05  C06  SING  Y  N  16  
T9Z  C04  C03  SING  Y  N  17  
T9Z  C06  C01  DOUB  Y  N  18  
T9Z  C03  C02  DOUB  Y  N  19  
T9Z  C01  C02  SING  Y  N  20  
T9Z  C15  H1   SING  N  N  21  
T9Z  C15  H2   SING  N  N  22  
T9Z  C17  H3   SING  N  N  23  
T9Z  C17  H4   SING  N  N  24  
T9Z  C01  H5   SING  N  N  25  
T9Z  C02  H6   SING  N  N  26  
T9Z  C03  H7   SING  N  N  27  
T9Z  C06  H8   SING  N  N  28  
T9Z  C07  H9   SING  N  N  29  
T9Z  C08  H10  SING  N  N  30  
T9Z  C12  H11  SING  N  N  31  
T9Z  C12  H12  SING  N  N  32  
T9Z  C14  H13  SING  N  N  33  
T9Z  C14  H14  SING  N  N  34  
T9Z  C18  H15  SING  N  N  35  
T9Z  C18  H16  SING  N  N  36  
T9Z  N13  H17  SING  N  N  37  
T9Z  O11  H18  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
T9Z  InChI             InChI                 1.03   "InChI=1S/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2/p+1"  
T9Z  InChIKey          InChI                 1.03   XJKMEOFFCYJCGT-UHFFFAOYSA-O  
T9Z  SMILES_CANONICAL  CACTVS                3.385  "Oc1c(C[NH+]2CCOCC2)ccc3ccccc13"  
T9Z  SMILES            CACTVS                3.385  "Oc1c(C[NH+]2CCOCC2)ccc3ccccc13"  
T9Z  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)ccc(c2O)C[NH+]3CCOCC3"  
T9Z  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)ccc(c2O)C[NH+]3CCOCC3"  
#
_pdbx_chem_comp_identifier.comp_id          T9Z
_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       "2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     T9Z
_pdbx_chem_comp_synonyms.name        6928333
_pdbx_chem_comp_synonyms.provenance  PUBCHEM
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9Z  "Create component"  2020-12-20  PDBE  
T9Z  "Initial release"   2022-01-12  RCSB  
##
