data_S2W
#

_chem_comp.id                                   S2W
_chem_comp.name                                 "~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 F3 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-06
_chem_comp.pdbx_modified_date                   2021-03-19
_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                       346.350
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S2W
_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       7AVV
_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
S2W  C4   C1   C  0  1  Y  N  N   1.665  -29.746  -44.735  -3.279   1.897  -0.304  C4   S2W   1  
S2W  C5   C2   C  0  1  Y  N  N   1.963  -28.781  -45.652  -4.366   2.612  -0.714  C5   S2W   2  
S2W  C6   C3   C  0  1  Y  N  N   0.959  -28.178  -46.387  -5.572   1.978  -0.998  C6   S2W   3  
S2W  C7   C4   C  0  1  Y  N  N  -0.117  -31.139  -43.554  -2.284  -0.288   0.250  C7   S2W   4  
S2W  C13  C5   C  0  1  Y  N  N   0.878  -34.165  -42.266   1.357   0.125   0.638  C13  S2W   5  
S2W  C15  C6   C  0  1  Y  N  N   0.313  -36.387  -43.041   3.615   0.015  -0.156  C15  S2W   6  
S2W  C17  C7   C  0  1  Y  N  N   2.220  -34.440  -42.512   1.483   1.489   0.819  C17  S2W   7  
S2W  C24  C8   C  0  1  N  N  N  -3.734  -31.156  -43.992  -3.765  -3.652   0.219  C24  S2W   8  
S2W  C1   C9   C  0  1  Y  N  N  -0.352  -28.532  -46.204  -5.702   0.626  -0.874  C1   S2W   9  
S2W  C12  C10  C  0  1  N  N  R   0.461  -32.797  -41.763   0.056  -0.560   0.969  C12  S2W  10  
S2W  C14  C11  C  0  1  Y  N  N   1.663  -36.657  -43.239   3.751   1.377   0.028  C14  S2W  11  
S2W  C16  C12  C  0  1  Y  N  N  -0.069  -35.140  -42.562   2.420  -0.610   0.148  C16  S2W  12  
S2W  C18  C13  C  0  1  Y  N  N   2.633  -35.690  -42.973   2.683   2.120   0.514  C18  S2W  13  
S2W  C19  C14  C  0  1  N  N  N  -0.718  -37.441  -43.304   4.772  -0.791  -0.690  C19  S2W  14  
S2W  C2   C15  C  0  1  Y  N  N  -0.702  -29.520  -45.251  -4.605  -0.139  -0.455  C2   S2W  15  
S2W  C23  C16  C  0  1  N  N  N   1.162  -32.414  -40.461  -0.030  -0.791   2.479  C23  S2W  16  
S2W  C3   C17  C  0  1  Y  N  N   0.323  -30.149  -44.507  -3.378   0.508  -0.167  C3   S2W  17  
S2W  C9   C18  C  0  1  Y  N  N  -2.295  -30.797  -44.189  -3.633  -2.157   0.078  C9   S2W  18  
S2W  F20  F1   F  0  1  N  N  N  -1.895  -36.938  -43.612   4.706  -2.093  -0.182  F20  S2W  19  
S2W  F21  F2   F  0  1  N  N  N  -0.923  -38.237  -42.261   4.706  -0.831  -2.087  F21  S2W  20  
S2W  F22  F3   F  0  1  N  N  N  -0.404  -38.241  -44.312   5.975  -0.197  -0.296  F22  S2W  21  
S2W  N10  N1   N  0  1  Y  N  N  -2.025  -29.846  -45.098  -4.679  -1.471  -0.317  N10  S2W  22  
S2W  N11  N2   N  0  1  N  N  N   0.793  -31.802  -42.779  -1.063   0.283   0.539  N11  S2W  23  
S2W  N25  N3   N  0  1  N  N  N   3.963  -35.955  -43.188   2.816   3.498   0.701  N25  S2W  24  
S2W  N8   N4   N  0  1  Y  N  N  -1.401  -31.444  -43.428  -2.466  -1.598   0.353  N8   S2W  25  
S2W  H27  H1   H  0  1  N  N  N   2.462  -30.211  -44.174  -2.346   2.399  -0.091  H27  S2W  26  
S2W  H28  H2   H  0  1  N  N  N   2.991  -28.486  -45.805  -4.290   3.684  -0.820  H28  S2W  27  
S2W  H29  H3   H  0  1  N  N  N   1.211  -27.420  -47.113  -6.418   2.566  -1.321  H29  S2W  28  
S2W  H34  H4   H  0  1  N  N  N   2.957  -33.669  -42.342   0.651   2.064   1.197  H34  S2W  29  
S2W  H38  H5   H  0  1  N  N  N  -4.359  -30.547  -44.661  -4.084  -3.895   1.232  H38  S2W  30  
S2W  H39  H6   H  0  1  N  N  N  -3.881  -32.222  -44.222  -4.504  -4.020  -0.493  H39  S2W  31  
S2W  H40  H7   H  0  1  N  N  N  -4.020  -30.964  -42.947  -2.802  -4.122   0.018  H40  S2W  32  
S2W  H26  H8   H  0  1  N  N  N  -1.123  -28.055  -46.790  -6.644   0.148  -1.098  H26  S2W  33  
S2W  H31  H9   H  0  1  N  N  N  -0.625  -32.799  -41.590   0.008  -1.518   0.451  H31  S2W  34  
S2W  H32  H10  H  0  1  N  N  N   1.964  -37.628  -43.603   4.685   1.864  -0.210  H32  S2W  35  
S2W  H33  H11  H  0  1  N  N  N  -1.117  -34.924  -42.417   2.317  -1.676   0.004  H33  S2W  36  
S2W  H37  H12  H  0  1  N  N  N   0.922  -33.154  -39.683  -0.970  -1.287   2.718  H37  S2W  37  
S2W  H35  H13  H  0  1  N  N  N   2.250  -32.392  -40.623   0.803  -1.418   2.798  H35  S2W  38  
S2W  H36  H14  H  0  1  N  N  N   0.819  -31.420  -40.139   0.018   0.167   2.996  H36  S2W  39  
S2W  H30  H15  H  0  1  N  N  N   1.400  -32.269  -43.422  -0.945   1.242   0.459  H30  S2W  40  
S2W  H41  H16  H  0  1  N  N  N   4.507  -35.152  -42.944   3.655   3.937   0.492  H41  S2W  41  
S2W  H42  H17  H  0  1  N  N  N   4.243  -36.732  -42.624   2.069   4.015   1.041  H42  S2W  42  
#   #
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
S2W  C6   C1   DOUB  Y  N   1  
S2W  C6   C5   SING  Y  N   2  
S2W  C1   C2   SING  Y  N   3  
S2W  C5   C4   DOUB  Y  N   4  
S2W  C2   N10  DOUB  Y  N   5  
S2W  C2   C3   SING  Y  N   6  
S2W  N10  C9   SING  Y  N   7  
S2W  C4   C3   SING  Y  N   8  
S2W  C3   C7   DOUB  Y  N   9  
S2W  F22  C19  SING  N  N  10  
S2W  C9   C24  SING  N  N  11  
S2W  C9   N8   DOUB  Y  N  12  
S2W  F20  C19  SING  N  N  13  
S2W  C7   N8   SING  Y  N  14  
S2W  C7   N11  SING  N  N  15  
S2W  C19  C15  SING  N  N  16  
S2W  C19  F21  SING  N  N  17  
S2W  C14  C15  DOUB  Y  N  18  
S2W  C14  C18  SING  Y  N  19  
S2W  N25  C18  SING  N  N  20  
S2W  C15  C16  SING  Y  N  21  
S2W  C18  C17  DOUB  Y  N  22  
S2W  N11  C12  SING  N  N  23  
S2W  C16  C13  DOUB  Y  N  24  
S2W  C17  C13  SING  Y  N  25  
S2W  C13  C12  SING  N  N  26  
S2W  C12  C23  SING  N  N  27  
S2W  C4   H27  SING  N  N  28  
S2W  C5   H28  SING  N  N  29  
S2W  C6   H29  SING  N  N  30  
S2W  C17  H34  SING  N  N  31  
S2W  C24  H38  SING  N  N  32  
S2W  C24  H39  SING  N  N  33  
S2W  C24  H40  SING  N  N  34  
S2W  C1   H26  SING  N  N  35  
S2W  C12  H31  SING  N  N  36  
S2W  C14  H32  SING  N  N  37  
S2W  C16  H33  SING  N  N  38  
S2W  C23  H37  SING  N  N  39  
S2W  C23  H35  SING  N  N  40  
S2W  C23  H36  SING  N  N  41  
S2W  N11  H30  SING  N  N  42  
S2W  N25  H41  SING  N  N  43  
S2W  N25  H42  SING  N  N  44  
#   #
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
S2W  InChI             InChI                 1.03   "InChI=1S/C18H17F3N4/c1-10(12-7-13(18(19,20)21)9-14(22)8-12)23-17-15-5-3-4-6-16(15)24-11(2)25-17/h3-10H,22H2,1-2H3,(H,23,24,25)/t10-/m1/s1"  
S2W  InChIKey          InChI                 1.03   CVDHTLSRRHNJAW-SNVBAGLBSA-N  
S2W  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F"  
S2W  SMILES            CACTVS                3.385  "C[CH](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F"  
S2W  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nc2ccccc2c(n1)N[C@H](C)c3cc(cc(c3)N)C(F)(F)F"  
S2W  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nc2ccccc2c(n1)NC(C)c3cc(cc(c3)N)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          S2W
_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       "~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
S2W  "Create component"  2020-11-06  PDBE  
S2W  "Initial release"   2021-03-24  RCSB  
##
