data_HLW
#

_chem_comp.id                                   HLW
_chem_comp.name                                 "3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H20 Cl N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-10-21
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       341.838
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HLW
_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       4V3Y
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HLW  N01     N01     N   0  1  Y  N  N  14.183   3.043  22.831   6.399  -2.910  -0.225  N01     HLW   1  
HLW  C02     C02     C   0  1  Y  N  N  13.058   2.659  23.388   5.484  -2.020   0.043  C02     HLW   2  
HLW  N03     N03     N   0  1  Y  N  N  12.550   1.732  22.592   6.004  -0.783  -0.178  N03     HLW   3  
HLW  C04     C04     C   0  1  Y  N  N  13.354   1.536  21.537   7.298  -0.962  -0.599  C04     HLW   4  
HLW  C05     C05     C   0  1  Y  N  N  14.442   2.396  21.694   7.521  -2.289  -0.621  C05     HLW   5  
HLW  "C1'"   "C1'"   C   0  1  Y  N  N   2.878   3.947  27.926  -4.808  -0.959  -0.190  "C1'"   HLW   6  
HLW  N11     N11     N   0  1  Y  N  N  11.064   0.041  21.918   5.996   1.559  -0.268  N11     HLW   7  
HLW  C12     C12     C   0  1  Y  N  N  11.329   1.031  22.763   5.348   0.435  -0.009  C12     HLW   8  
HLW  N13     N13     N   0  1  Y  N  N  10.505   1.413  23.721   4.091   0.439   0.407  N13     HLW   9  
HLW  C14     C14     C   0  1  Y  N  N   9.346   0.760  23.877   3.439   1.577   0.577  C14     HLW  10  
HLW  C15     C15     C   0  1  Y  N  N   9.012  -0.315  23.025   4.088   2.774   0.315  C15     HLW  11  
HLW  C16     C16     C   0  1  Y  N  N   9.932  -0.671  22.017   5.403   2.732  -0.119  C16     HLW  12  
HLW  C17     C17     C   0  1  N  N  N   8.393   1.205  24.973   2.008   1.573   1.050  C17     HLW  13  
HLW  C18     C18     C   0  1  N  N  N   7.843   2.589  24.647   1.165   0.700   0.118  C18     HLW  14  
HLW  N19     N19     N   0  1  N  N  N   7.386   3.164  25.892  -0.229   0.695   0.579  N19     HLW  15  
HLW  "C2'"   "C2'"   C   0  1  Y  N  N   3.119   5.296  28.182  -5.688   0.004  -0.645  "C2'"   HLW  16  
HLW  C20     C20     C   0  1  N  N  N   6.091   2.584  26.176  -1.070  -0.134  -0.295  C20     HLW  17  
HLW  C21     C21     C   0  1  N  N  N   5.304   3.449  27.191  -2.512  -0.114   0.216  C21     HLW  18  
HLW  C22     C22     C   0  1  N  N  N   3.820   3.137  27.012  -3.387  -0.979  -0.693  C22     HLW  19  
HLW  "C3'"   "C3'"   C   0  1  Y  N  N   2.238   6.003  29.016  -6.992   0.022  -0.182  "C3'"   HLW  20  
HLW  "C4'"   "C4'"   C   0  1  Y  N  N   1.137   5.354  29.564  -7.414  -0.924   0.735  "C4'"   HLW  21  
HLW  "C5'"   "C5'"   C   0  1  Y  N  N   0.888   4.012  29.306  -6.532  -1.886   1.189  "C5'"   HLW  22  
HLW  "C6'"   "C6'"   C   0  1  Y  N  N   1.772   3.308  28.480  -5.228  -1.901   0.731  "C6'"   HLW  23  
HLW  "CL7'"  "CL7'"  CL  0  0  N  N  N   2.505   7.698  29.371  -8.099   1.232  -0.753  "CL7'"  HLW  24  
HLW  H02     H02     H   0  1  N  N  N  12.633   3.026  24.310   4.481  -2.231   0.383  H02     HLW  25  
HLW  H04     H04     H   0  1  N  N  N  13.191   0.846  20.723   8.002  -0.186  -0.863  H04     HLW  26  
HLW  H05     H05     H   0  1  N  N  N  15.297   2.511  21.044   8.444  -2.771  -0.907  H05     HLW  27  
HLW  H15     H15     H   0  1  N  N  N   8.080  -0.849  23.142   3.579   3.718   0.445  H15     HLW  28  
HLW  H16     H16     H   0  1  N  N  N   9.731  -1.492  21.345   5.938   3.646  -0.331  H16     HLW  29  
HLW  H17     H17     H   0  1  N  N  N   7.561   0.489  25.047   1.961   1.172   2.063  H17     HLW  30  
HLW  H17A    H17A    H   0  0  N  N  N   8.931   1.242  25.932   1.620   2.591   1.044  H17A    HLW  31  
HLW  H18     H18     H   0  1  N  N  N   8.633   3.216  24.208   1.212   1.100  -0.895  H18     HLW  32  
HLW  H18A    H18A    H   0  0  N  N  N   7.005   2.506  23.939   1.554  -0.319   0.124  H18A    HLW  33  
HLW  HN19    HN19    H   0  0  N  N  N   8.028   2.946  26.627  -0.292   0.389   1.538  HN19    HLW  34  
HLW  "H2'"   "H2'"   H   0  1  N  N  N   3.973   5.791  27.744  -5.359   0.742  -1.361  "H2'"   HLW  35  
HLW  H20     H20     H   0  1  N  N  N   5.516   2.514  25.241  -1.039   0.260  -1.310  H20     HLW  36  
HLW  H20A    H20A    H   0  0  N  N  N   6.232   1.577  26.596  -0.697  -1.159  -0.291  H20A    HLW  37  
HLW  H21     H21     H   0  1  N  N  N   5.618   3.203  28.216  -2.543  -0.509   1.232  H21     HLW  38  
HLW  H21A    H21A    H   0  0  N  N  N   5.489   4.516  26.997  -2.884   0.910   0.213  H21A    HLW  39  
HLW  H22     H22     H   0  1  N  N  N   3.666   2.068  27.222  -3.015  -2.003  -0.690  H22     HLW  40  
HLW  H22A    H22A    H   0  0  N  N  N   3.549   3.348  25.967  -3.356  -0.584  -1.709  H22A    HLW  41  
HLW  "H4'"   "H4'"   H   0  1  N  N  N   0.462   5.904  30.203  -8.431  -0.910   1.097  "H4'"   HLW  42  
HLW  "H5'"   "H5'"   H   0  1  N  N  N   0.027   3.520  29.735  -6.860  -2.625   1.905  "H5'"   HLW  43  
HLW  "H6'"   "H6'"   H   0  1  N  N  N   1.595   2.263  28.271  -4.539  -2.654   1.086  "H6'"   HLW  44  
#   #
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
HLW  N01    C02     DOUB  Y  N   1  
HLW  N01    C05     SING  Y  N   2  
HLW  C02    N03     SING  Y  N   3  
HLW  N03    C04     SING  Y  N   4  
HLW  N03    C12     SING  N  N   5  
HLW  C04    C05     DOUB  Y  N   6  
HLW  "C1'"  "C2'"   DOUB  Y  N   7  
HLW  "C1'"  C22     SING  N  N   8  
HLW  "C1'"  "C6'"   SING  Y  N   9  
HLW  N11    C12     DOUB  Y  N  10  
HLW  N11    C16     SING  Y  N  11  
HLW  C12    N13     SING  Y  N  12  
HLW  N13    C14     DOUB  Y  N  13  
HLW  C14    C15     SING  Y  N  14  
HLW  C14    C17     SING  N  N  15  
HLW  C15    C16     DOUB  Y  N  16  
HLW  C17    C18     SING  N  N  17  
HLW  C18    N19     SING  N  N  18  
HLW  N19    C20     SING  N  N  19  
HLW  "C2'"  "C3'"   SING  Y  N  20  
HLW  C20    C21     SING  N  N  21  
HLW  C21    C22     SING  N  N  22  
HLW  "C3'"  "C4'"   DOUB  Y  N  23  
HLW  "C3'"  "CL7'"  SING  N  N  24  
HLW  "C4'"  "C5'"   SING  Y  N  25  
HLW  "C5'"  "C6'"   DOUB  Y  N  26  
HLW  C02    H02     SING  N  N  27  
HLW  C04    H04     SING  N  N  28  
HLW  C05    H05     SING  N  N  29  
HLW  C15    H15     SING  N  N  30  
HLW  C16    H16     SING  N  N  31  
HLW  C17    H17     SING  N  N  32  
HLW  C17    H17A    SING  N  N  33  
HLW  C18    H18     SING  N  N  34  
HLW  C18    H18A    SING  N  N  35  
HLW  N19    HN19    SING  N  N  36  
HLW  "C2'"  "H2'"   SING  N  N  37  
HLW  C20    H20     SING  N  N  38  
HLW  C20    H20A    SING  N  N  39  
HLW  C21    H21     SING  N  N  40  
HLW  C21    H21A    SING  N  N  41  
HLW  C22    H22     SING  N  N  42  
HLW  C22    H22A    SING  N  N  43  
HLW  "C4'"  "H4'"   SING  N  N  44  
HLW  "C5'"  "H5'"   SING  N  N  45  
HLW  "C6'"  "H6'"   SING  N  N  46  
#   #
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
HLW  SMILES            ACDLabs               12.01  "Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3"  
HLW  InChI             InChI                 1.03   "InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2"  
HLW  InChIKey          InChI                 1.03   VPDCBONBBAYCIG-UHFFFAOYSA-N  
HLW  SMILES_CANONICAL  CACTVS                3.385  "Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1"  
HLW  SMILES            CACTVS                3.385  "Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1"  
HLW  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3"  
HLW  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3"  
#   #
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
HLW  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine"  
HLW  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "3-(3-chlorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-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
HLW  "Create component"  2014-10-21  EBI   
HLW  "Modify synonyms"   2014-10-30  EBI   
HLW  "Initial release"   2014-12-24  RCSB  
HLW  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HLW
_pdbx_chem_comp_synonyms.name        "N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
