data_W2K
# 
_chem_comp.id                                    W2K 
_chem_comp.name                                  "4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-03-24 
_chem_comp.pdbx_modified_date                    2015-04-03 
_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                        389.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W2K 
_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        4CV9 
_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 
W2K O1   O1   O 0 1 N N N 0.050  -17.852 -45.847 -0.603 1.919  1.180  O1   W2K 1  
W2K C5   C5   C 0 1 N N N -0.441 -18.458 -46.847 -0.206 1.089  0.385  C5   W2K 2  
W2K C4   C4   C 0 1 Y N N -1.187 -17.686 -47.886 1.209  0.671  0.400  C4   W2K 3  
W2K C3   C3   C 0 1 Y N N -1.371 -16.302 -47.704 2.094  1.228  1.328  C3   W2K 4  
W2K C2   C2   C 0 1 Y N N -1.982 -15.535 -48.684 3.412  0.836  1.340  C2   W2K 5  
W2K C16  C16  C 0 1 Y N N -1.629 -18.329 -49.060 1.666  -0.288 -0.508 C16  W2K 6  
W2K C17  C17  C 0 1 Y N N -2.252 -17.559 -50.079 2.986  -0.676 -0.491 C17  W2K 7  
W2K C1   C1   C 0 1 Y N N -2.437 -16.123 -49.902 3.866  -0.115 0.430  C1   W2K 8  
W2K N    N    N 0 1 N N N -3.016 -15.204 -50.873 5.199  -0.509 0.445  N    W2K 9  
W2K C18  C18  C 0 1 N N N -4.001 -15.727 -51.839 5.462  -1.516 -0.593 C18  W2K 10 
W2K C19  C19  C 0 1 N N N -4.283 -14.712 -52.932 6.917  -1.980 -0.492 C19  W2K 11 
W2K N4   N4   N 0 1 N N N -4.622 -13.411 -52.356 7.810  -0.823 -0.646 N4   W2K 12 
W2K C21  C21  C 0 1 N N N -5.025 -12.478 -53.399 9.219  -1.240 -0.631 C21  W2K 13 
W2K C20  C20  C 0 1 N N N -3.478 -12.893 -51.611 7.547  0.183  0.392  C20  W2K 14 
W2K C    C    C 0 1 N N N -3.144 -13.797 -50.438 6.092  0.648  0.291  C    W2K 15 
W2K N1   N1   N 0 1 N N N -0.303 -19.871 -47.071 -1.059 0.547  -0.506 N1   W2K 16 
W2K C6   C6   C 0 1 N N N 0.358  -20.773 -46.204 -2.422 0.864  -0.454 C6   W2K 17 
W2K C10  C10  C 0 1 N N N 0.144  -22.202 -46.574 -2.849 2.204  -0.597 C10  W2K 18 
W2K O    O    O 0 1 N N N -0.520 -22.576 -47.566 -2.027 3.089  -0.768 O    W2K 19 
W2K N2   N2   N 0 1 N N N 0.657  -23.195 -45.689 -4.160 2.506  -0.547 N2   W2K 20 
W2K C9   C9   C 0 1 N N N 1.315  -22.865 -44.502 -5.092 1.538  -0.358 C9   W2K 21 
W2K C8   C8   C 0 1 N N N 1.521  -21.522 -44.174 -4.720 0.232  -0.215 C8   W2K 22 
W2K C7   C7   C 0 1 N N N 1.033  -20.467 -45.052 -3.353 -0.118 -0.269 C7   W2K 23 
W2K C11  C11  C 0 1 Y N N 2.272  -21.153 -42.955 -5.749 -0.816 -0.008 C11  W2K 24 
W2K C15  C15  C 0 1 Y N N 2.807  -19.836 -42.814 -6.685 -1.109 -1.005 C15  W2K 25 
W2K C14  C14  C 0 1 Y N N 3.491  -19.521 -41.619 -7.625 -2.092 -0.772 C14  W2K 26 
W2K N3   N3   N 0 1 Y N N 3.660  -20.434 -40.595 -7.648 -2.750 0.372  N3   W2K 27 
W2K C13  C13  C 0 1 Y N N 3.144  -21.705 -40.753 -6.783 -2.503 1.338  C13  W2K 28 
W2K C12  C12  C 0 1 Y N N 2.448  -22.094 -41.908 -5.807 -1.541 1.186  C12  W2K 29 
W2K H3   H3   H 0 1 N N N -1.033 -15.833 -46.792 1.743  1.966  2.034  H3   W2K 30 
W2K H16  H16  H 0 1 N N N -1.496 -19.394 -49.183 0.983  -0.724 -1.223 H16  W2K 31 
W2K H2   H2   H 0 1 N N N -2.116 -14.475 -48.523 4.097  1.266  2.057  H2   W2K 32 
W2K H17  H17  H 0 1 N N N -2.589 -18.038 -50.986 3.339  -1.417 -1.193 H17  W2K 33 
W2K H181 H181 H 0 0 N N N -3.604 -16.646 -52.295 4.798  -2.368 -0.450 H181 W2K 34 
W2K H182 H182 H 0 0 N N N -4.938 -15.955 -51.310 5.288  -1.079 -1.576 H182 W2K 35 
W2K HC1  HC1  H 0 1 N N N -3.945 -13.724 -49.688 5.924  1.110  -0.682 HC1  W2K 36 
W2K HC2  HC2  H 0 1 N N N -2.193 -13.471 -49.992 5.887  1.373  1.078  HC2  W2K 37 
W2K H191 H191 H 0 0 N N N -3.389 -14.605 -53.564 7.085  -2.442 0.481  H191 W2K 38 
W2K H192 H192 H 0 0 N N N -5.125 -15.066 -53.545 7.123  -2.706 -1.280 H192 W2K 39 
W2K H211 H211 H 0 0 N N N -5.275 -11.507 -52.946 9.401  -1.934 -1.451 H211 W2K 40 
W2K H212 H212 H 0 0 N N N -4.199 -12.347 -54.113 9.858  -0.364 -0.747 H212 W2K 41 
W2K H213 H213 H 0 0 N N N -5.905 -12.875 -53.926 9.442  -1.730 0.317  H213 W2K 42 
W2K H201 H201 H 0 0 N N N -2.608 -12.835 -52.281 7.722  -0.254 1.375  H201 W2K 43 
W2K H202 H202 H 0 0 N N N -3.718 -11.888 -51.235 8.212  1.035  0.249  H202 W2K 44 
W2K H7   H7   H 0 1 N N N 1.205  -19.433 -44.792 -3.048 -1.148 -0.161 H7   W2K 45 
W2K H9   H9   H 0 1 N N N 1.663  -23.644 -43.840 -6.138 1.803  -0.321 H9   W2K 46 
W2K H15  H15  H 0 1 N N N 2.692  -19.102 -43.598 -6.673 -0.575 -1.943 H15  W2K 47 
W2K H12  H12  H 0 1 N N N 2.052  -23.095 -41.998 -5.100 -1.347 1.979  H12  W2K 48 
W2K H14  H14  H 0 1 N N N 3.898  -18.528 -41.501 -8.352 -2.326 -1.535 H14  W2K 49 
W2K H13  H13  H 0 1 N N N 3.281  -22.425 -39.960 -6.838 -3.065 2.258  H13  W2K 50 
W2K HN2  HN2  H 0 1 N N N 0.542  -24.160 -45.926 -4.442 3.428  -0.646 HN2  W2K 51 
W2K HN1  HN1  H 0 1 N N N -0.706 -20.246 -47.906 -0.729 -0.064 -1.184 HN1  W2K 52 
# 
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 
W2K O1  C5   DOUB N N 1  
W2K C5  C4   SING N N 2  
W2K C5  N1   SING N N 3  
W2K C4  C3   SING Y N 4  
W2K C4  C16  DOUB Y N 5  
W2K C3  C2   DOUB Y N 6  
W2K C2  C1   SING Y N 7  
W2K C16 C17  SING Y N 8  
W2K C17 C1   DOUB Y N 9  
W2K C1  N    SING N N 10 
W2K N   C18  SING N N 11 
W2K N   C    SING N N 12 
W2K C18 C19  SING N N 13 
W2K C19 N4   SING N N 14 
W2K N4  C21  SING N N 15 
W2K N4  C20  SING N N 16 
W2K C20 C    SING N N 17 
W2K N1  C6   SING N N 18 
W2K C6  C10  SING N N 19 
W2K C6  C7   DOUB N N 20 
W2K C10 O    DOUB N N 21 
W2K C10 N2   SING N N 22 
W2K N2  C9   SING N N 23 
W2K C9  C8   DOUB N N 24 
W2K C8  C7   SING N N 25 
W2K C8  C11  SING N N 26 
W2K C11 C15  DOUB Y N 27 
W2K C11 C12  SING Y N 28 
W2K C15 C14  SING Y N 29 
W2K C14 N3   DOUB Y N 30 
W2K N3  C13  SING Y N 31 
W2K C13 C12  DOUB Y N 32 
W2K C3  H3   SING N N 33 
W2K C16 H16  SING N N 34 
W2K C2  H2   SING N N 35 
W2K C17 H17  SING N N 36 
W2K C18 H181 SING N N 37 
W2K C18 H182 SING N N 38 
W2K C   HC1  SING N N 39 
W2K C   HC2  SING N N 40 
W2K C19 H191 SING N N 41 
W2K C19 H192 SING N N 42 
W2K C21 H211 SING N N 43 
W2K C21 H212 SING N N 44 
W2K C21 H213 SING N N 45 
W2K C20 H201 SING N N 46 
W2K C20 H202 SING N N 47 
W2K C7  H7   SING N N 48 
W2K C9  H9   SING N N 49 
W2K C15 H15  SING N N 50 
W2K C12 H12  SING N N 51 
W2K C14 H14  SING N N 52 
W2K C13 H13  SING N N 53 
W2K N2  HN2  SING N N 54 
W2K N1  HN1  SING N N 55 
# 
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 
W2K SMILES           ACDLabs              12.01 "O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCN(C)CC4"                                                                                                         
W2K InChI            InChI                1.03  "InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)19-4-2-17(3-5-19)21(28)25-20-14-18(15-24-22(20)29)16-6-8-23-9-7-16/h2-9,14-15H,10-13H2,1H3,(H,24,29)(H,25,28)" 
W2K InChIKey         InChI                1.03  GPWFEKSGAWXQOP-UHFFFAOYSA-N                                                                                                                                 
W2K SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4"                                                                                                         
W2K SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4"                                                                                                         
W2K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4"                                                                                                         
W2K SMILES           "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4"                                                                                                         
# 
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 
W2K "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-methylpiperazin-1-yl)-N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide"          
W2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-methylpiperazin-1-yl)-N-(2-oxidanylidene-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W2K "Create component" 2014-03-24 EBI  
W2K "Initial release"  2015-04-08 RCSB 
# 
