data_SNV
#

_chem_comp.id                                   SNV
_chem_comp.name                                 "2-[4-(2-aminophenyl)piperazin-1-yl]ethanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H19 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-11
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       221.299
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SNV
_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       5R91
_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
SNV  N1   N1   N  0  1  N  N  N  46.050  128.501  27.165  -0.464  -0.409   0.062  N1   SNV   1  
SNV  C4   C1   C  0  1  Y  N  N  45.385  127.564  26.241  -1.776   0.079   0.018  C4   SNV   2  
SNV  C5   C2   C  0  1  Y  N  N  45.591  127.750  24.836  -2.840  -0.795  -0.207  C5   SNV   3  
SNV  C6   C3   C  0  1  Y  N  N  44.968  126.859  23.926  -4.137  -0.306  -0.244  C6   SNV   4  
SNV  C7   C4   C  0  1  Y  N  N  44.164  125.823  24.395  -4.373   1.043  -0.060  C7   SNV   5  
SNV  C8   C5   C  0  1  Y  N  N  43.958  125.647  25.760  -3.318   1.909   0.162  C8   SNV   6  
SNV  C10  C6   C  0  1  N  N  N  47.535  128.278  27.301   0.155  -0.137   1.367  C10  SNV   7  
SNV  N    N2   N  0  1  N  N  N  47.493  129.675  29.404   2.364  -0.192   0.312  N    SNV   8  
SNV  C    C7   C  0  1  N  N  N  49.404  130.854  30.572   4.610   0.082  -0.624  C    SNV   9  
SNV  O    O1   O  0  1  N  N  N  49.543  129.757  31.441   4.698   1.444  -0.199  O    SNV  10  
SNV  C1   C8   C  0  1  N  N  N  47.948  130.975  30.031   3.740  -0.704   0.359  C1   SNV  11  
SNV  C11  C9   C  0  1  N  N  N  48.107  129.523  28.038   1.555  -0.754   1.403  C11  SNV  12  
SNV  C2   C10  C  0  1  N  N  N  45.992  129.667  29.353   1.745  -0.464  -0.992  C2   SNV  13  
SNV  C3   C11  C  0  1  N  N  N  45.435  128.469  28.538   0.344   0.153  -1.028  C3   SNV  14  
SNV  C9   C12  C  0  1  Y  N  N  44.570  126.517  26.674  -2.022   1.431   0.202  C9   SNV  15  
SNV  N2   N3   N  0  1  N  N  N  46.364  128.788  24.350  -2.599  -2.162  -0.394  N2   SNV  16  
SNV  H1   H1   H  0  1  N  N  N  45.118  126.984  22.864  -4.963  -0.980  -0.418  H1   SNV  17  
SNV  H2   H2   H  0  1  N  N  N  43.696  125.150  23.692  -5.384   1.422  -0.089  H2   SNV  18  
SNV  H3   H3   H  0  1  N  N  N  43.329  124.843  26.114  -3.507   2.963   0.306  H3   SNV  19  
SNV  H4   H4   H  0  1  N  N  N  47.730  127.368  27.887   0.228   0.940   1.517  H4   SNV  20  
SNV  H5   H5   H  0  1  N  N  N  47.996  128.180  26.307  -0.456  -0.574   2.158  H5   SNV  21  
SNV  H7   H7   H  0  1  N  N  N  50.091  130.726  29.723   4.164   0.040  -1.617  H7   SNV  22  
SNV  H8   H8   H  0  1  N  N  N  49.661  131.775  31.116   5.608  -0.354  -0.654  H8   SNV  23  
SNV  H9   H9   H  0  1  N  N  N  50.439  129.711  31.753   5.236   2.002  -0.777  H9   SNV  24  
SNV  H10  H10  H  0  1  N  N  N  47.911  131.772  29.274   4.136  -0.588   1.368  H10  SNV  25  
SNV  H11  H11  H  0  1  N  N  N  47.275  131.228  30.863   3.744  -1.759   0.086  H11  SNV  26  
SNV  H12  H12  H  0  1  N  N  N  49.196  129.408  28.144   2.027  -0.528   2.359  H12  SNV  27  
SNV  H13  H13  H  0  1  N  N  N  47.889  130.423  27.444   1.480  -1.834   1.281  H13  SNV  28  
SNV  H14  H14  H  0  1  N  N  N  45.649  130.602  28.886   2.355  -0.027  -1.783  H14  SNV  29  
SNV  H15  H15  H  0  1  N  N  N  45.604  129.607  30.380   1.672  -1.541  -1.142  H15  SNV  30  
SNV  H16  H16  H  0  1  N  N  N  44.341  128.551  28.457  -0.128  -0.073  -1.985  H16  SNV  31  
SNV  H17  H17  H  0  1  N  N  N  45.695  127.525  29.040   0.420   1.233  -0.906  H17  SNV  32  
SNV  H18  H18  H  0  1  N  N  N  44.408  126.374  27.732  -1.200   2.109   0.380  H18  SNV  33  
SNV  H19  H19  H  0  1  N  N  N  46.729  129.319  25.115  -1.691  -2.502  -0.368  H19  SNV  34  
SNV  H20  H20  H  0  1  N  N  N  47.120  128.416  23.812  -3.339  -2.768  -0.550  H20  SNV  35  
#   #
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
SNV  C6   C7   DOUB  Y  N   1  
SNV  C6   C5   SING  Y  N   2  
SNV  N2   C5   SING  N  N   3  
SNV  C7   C8   SING  Y  N   4  
SNV  C5   C4   DOUB  Y  N   5  
SNV  C8   C9   DOUB  Y  N   6  
SNV  C4   C9   SING  Y  N   7  
SNV  C4   N1   SING  N  N   8  
SNV  N1   C10  SING  N  N   9  
SNV  N1   C3   SING  N  N  10  
SNV  C10  C11  SING  N  N  11  
SNV  C11  N    SING  N  N  12  
SNV  C3   C2   SING  N  N  13  
SNV  C2   N    SING  N  N  14  
SNV  N    C1   SING  N  N  15  
SNV  C1   C    SING  N  N  16  
SNV  C    O    SING  N  N  17  
SNV  C6   H1   SING  N  N  18  
SNV  C7   H2   SING  N  N  19  
SNV  C8   H3   SING  N  N  20  
SNV  C10  H4   SING  N  N  21  
SNV  C10  H5   SING  N  N  22  
SNV  C    H7   SING  N  N  23  
SNV  C    H8   SING  N  N  24  
SNV  O    H9   SING  N  N  25  
SNV  C1   H10  SING  N  N  26  
SNV  C1   H11  SING  N  N  27  
SNV  C11  H12  SING  N  N  28  
SNV  C11  H13  SING  N  N  29  
SNV  C2   H14  SING  N  N  30  
SNV  C2   H15  SING  N  N  31  
SNV  C3   H16  SING  N  N  32  
SNV  C3   H17  SING  N  N  33  
SNV  C9   H18  SING  N  N  34  
SNV  N2   H19  SING  N  N  35  
SNV  N2   H20  SING  N  N  36  
#   #
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
SNV  InChI             InChI                 1.03   "InChI=1S/C12H19N3O/c13-11-3-1-2-4-12(11)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2"  
SNV  InChIKey          InChI                 1.03   YZRHRBADADYIFX-UHFFFAOYSA-N  
SNV  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccccc1N2CCN(CCO)CC2"  
SNV  SMILES            CACTVS                3.385  "Nc1ccccc1N2CCN(CCO)CC2"  
SNV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)N)N2CCN(CC2)CCO"  
SNV  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)N)N2CCN(CC2)CCO"  
#
_pdbx_chem_comp_identifier.comp_id          SNV
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-[4-(2-aminophenyl)piperazin-1-yl]ethanol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SNV  "Create component"  2020-03-11  RCSB  
SNV  "Initial release"   2020-07-22  RCSB  
##
