data_YCU
#

_chem_comp.id                                   YCU
_chem_comp.name                                 "1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H23 N5 O6 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        RO5207315
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-01-14
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       457.524
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YCU
_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       2Y5K
_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
YCU  S1    S1    S  0  1  N  N  N  21.671   2.467  44.669  -1.224   2.833  -1.139  S1    YCU   1  
YCU  C2    C2    C  0  1  Y  N  N  21.411   3.522  46.046  -2.156   1.696  -0.166  C2    YCU   2  
YCU  N3    N3    N  0  1  N  N  N  23.250   1.974  44.543   0.256   2.999  -0.416  N3    YCU   3  
YCU  S4    S4    S  0  1  Y  N  N  21.116   2.880  47.643  -2.184  -0.048  -0.394  S4    YCU   4  
YCU  C5    C5    C  0  1  N  N  N  24.234   2.734  44.025   1.095   1.947  -0.349  C5    YCU   5  
YCU  C6    C6    C  0  1  Y  N  N  26.619   2.688  43.468   3.125   0.970   0.404  C6    YCU   6  
YCU  C7    C7    C  0  1  Y  N  N  28.807   2.181  42.883   3.515  -1.278   0.020  C7    YCU   7  
YCU  C8    C8    C  0  1  Y  N  N  21.379   4.851  46.076  -2.943   2.026   0.859  C8    YCU   8  
YCU  N9    N9    N  0  1  Y  N  N  27.634   1.844  43.385   2.763  -0.195  -0.112  N9    YCU   9  
YCU  C10   C10   C  0  1  Y  N  N  20.986   4.499  48.299  -3.302  -0.235   0.951  C10   YCU  10  
YCU  N11   N11   N  0  1  N  N  N  25.452   2.161  43.999   2.300   2.082   0.240  N11   YCU  11  
YCU  N12   N12   N  0  1  N  N  N  29.866   1.258  42.855   3.093  -2.483  -0.541  N12   YCU  12  
YCU  C13   C13   C  0  1  Y  N  N  21.143   5.395  47.327  -3.576   0.961   1.475  C13   YCU  13  
YCU  C14   C14   C  0  1  N  N  N  29.759  -0.004  43.334   1.990  -2.516  -1.314  C14   YCU  14  
YCU  C15   C15   C  0  1  Y  N  N  26.709   3.975  42.961   4.312   1.095   1.111  C15   YCU  15  
YCU  C16   C16   C  0  1  Y  N  N  28.977   3.462  42.369   4.712  -1.229   0.718  C16   YCU  16  
YCU  O17   O17   O  0  1  N  N  N  20.973   1.273  45.005  -0.992   2.195  -2.388  O17   YCU  17  
YCU  O18   O18   O  0  1  N  N  N  21.443   3.169  43.462  -1.874   4.091  -1.018  O18   YCU  18  
YCU  C19   C19   C  0  1  Y  N  N  27.920   4.373  42.409   5.125  -0.022   1.274  C19   YCU  19  
YCU  O20   O20   O  0  1  N  N  N  24.024   3.871  43.637   0.766   0.876  -0.820  O20   YCU  20  
YCU  O21   O21   O  0  1  N  N  N  30.712  -0.750  43.274   1.310  -1.516  -1.447  O21   YCU  21  
YCU  N22   N22   N  0  1  N  N  N  28.613  -0.457  43.871   1.639  -3.657  -1.939  N22   YCU  22  
YCU  C23   C23   C  0  1  N  N  N  20.695   4.813  49.742  -3.860  -1.546   1.440  C23   YCU  23  
YCU  O24   O24   O  0  1  N  N  N  28.102   5.614  41.904   6.294   0.064   1.959  O24   YCU  24  
YCU  C25   C25   C  0  1  N  N  N  21.075   6.888  47.575  -4.503   1.138   2.649  C25   YCU  25  
YCU  O26   O26   O  0  1  N  N  N  19.235   4.144  51.543  -5.692  -3.098   1.162  O26   YCU  26  
YCU  C27   C27   C  0  1  N  N  N  19.401   4.086  50.124  -5.162  -1.854   0.698  C27   YCU  27  
YCU  C28   C28   C  0  1  N  N  N  28.503  -1.828  44.381   0.440  -3.694  -2.779  C28   YCU  28  
YCU  C29   C29   C  0  1  N  N  N  29.201   5.747  41.008   7.065  -1.133   2.078  C29   YCU  29  
YCU  C30   C30   C  0  1  N  N  N  18.918   2.891  52.171  -6.915  -3.481   0.530  C30   YCU  30  
YCU  H3    H3    H  0  1  N  N  N  23.485   1.059  44.871   0.519   3.854  -0.040  H3    YCU  31  
YCU  H8    H8    H  0  1  N  N  N  21.525   5.458  45.195  -3.075   3.048   1.184  H8    YCU  32  
YCU  H11   H11   H  0  1  N  N  N  25.523   1.252  44.409   2.593   2.954   0.549  H11   YCU  33  
YCU  H15   H15   H  0  1  N  N  N  25.864   4.647  42.994   4.602   2.048   1.528  H15   YCU  34  
YCU  H12   H12   H  0  1  N  N  N  30.740   1.547  42.463   3.594  -3.297  -0.375  H12   YCU  35  
YCU  H16   H16   H  0  1  N  N  N  29.925   3.751  41.940   5.321  -2.115   0.822  H16   YCU  36  
YCU  H231  H231  H  0  0  N  N  N  21.524   4.468  50.378  -3.138  -2.341   1.253  H231  YCU  37  
YCU  H232  H232  H  0  0  N  N  N  20.583   5.898  49.885  -4.058  -1.480   2.510  H232  YCU  38  
YCU  H251  H251  H  0  0  N  N  N  21.059   7.080  48.658  -5.522   1.281   2.290  H251  YCU  39  
YCU  H252  H252  H  0  0  N  N  N  21.956   7.374  47.130  -4.462   0.251   3.281  H252  YCU  40  
YCU  H253  H253  H  0  0  N  N  N  20.161   7.294  47.117  -4.195   2.010   3.227  H253  YCU  41  
YCU  H22   H22   H  0  1  N  N  N  27.821   0.152  43.924   2.181  -4.455  -1.832  H22   YCU  42  
YCU  H281  H281  H  0  0  N  N  N  28.475  -2.533  43.537   0.541  -2.971  -3.589  H281  YCU  43  
YCU  H282  H282  H  0  0  N  N  N  29.371  -2.053  45.018   0.319  -4.693  -3.198  H282  YCU  44  
YCU  H283  H283  H  0  0  N  N  N  27.580  -1.927  44.971  -0.434  -3.444  -2.177  H283  YCU  45  
YCU  H271  H271  H  0  0  N  N  N  18.545   4.572  49.632  -5.884  -1.059   0.886  H271  YCU  46  
YCU  H272  H272  H  0  0  N  N  N  19.455   3.036  49.799  -4.964  -1.920  -0.371  H272  YCU  47  
YCU  H291  H291  H  0  0  N  N  N  28.829   5.781  39.973   6.479  -1.894   2.593  H291  YCU  48  
YCU  H292  H292  H  0  0  N  N  N  29.746   6.675  41.232   7.334  -1.492   1.084  H292  YCU  49  
YCU  H293  H293  H  0  0  N  N  N  29.876   4.887  41.126   7.972  -0.926   2.647  H293  YCU  50  
YCU  H301  H301  H  0  0  N  N  N  18.837   2.106  51.404  -7.673  -2.720   0.714  H301  YCU  51  
YCU  H302  H302  H  0  0  N  N  N  19.713   2.627  52.884  -6.753  -3.581  -0.543  H302  YCU  52  
YCU  H303  H303  H  0  0  N  N  N  17.961   2.981  52.706  -7.251  -4.435   0.937  H303  YCU  53  
#   #
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
YCU  S1   C2    SING  N  N   1  
YCU  S1   N3    SING  N  N   2  
YCU  S1   O17   DOUB  N  N   3  
YCU  S1   O18   DOUB  N  N   4  
YCU  C2   S4    SING  Y  N   5  
YCU  C2   C8    DOUB  Y  N   6  
YCU  N3   C5    SING  N  N   7  
YCU  S4   C10   SING  Y  N   8  
YCU  C5   N11   SING  N  N   9  
YCU  C5   O20   DOUB  N  N  10  
YCU  C6   N9    DOUB  Y  N  11  
YCU  C6   N11   SING  N  N  12  
YCU  C6   C15   SING  Y  N  13  
YCU  C7   N9    SING  Y  N  14  
YCU  C7   N12   SING  N  N  15  
YCU  C7   C16   DOUB  Y  N  16  
YCU  C8   C13   SING  Y  N  17  
YCU  C10  C13   DOUB  Y  N  18  
YCU  C10  C23   SING  N  N  19  
YCU  N12  C14   SING  N  N  20  
YCU  C13  C25   SING  N  N  21  
YCU  C14  O21   DOUB  N  N  22  
YCU  C14  N22   SING  N  N  23  
YCU  C15  C19   DOUB  Y  N  24  
YCU  C16  C19   SING  Y  N  25  
YCU  C19  O24   SING  N  N  26  
YCU  N22  C28   SING  N  N  27  
YCU  C23  C27   SING  N  N  28  
YCU  O24  C29   SING  N  N  29  
YCU  O26  C27   SING  N  N  30  
YCU  O26  C30   SING  N  N  31  
YCU  N3   H3    SING  N  N  32  
YCU  C8   H8    SING  N  N  33  
YCU  N11  H11   SING  N  N  34  
YCU  C15  H15   SING  N  N  35  
YCU  N12  H12   SING  N  N  36  
YCU  C16  H16   SING  N  N  37  
YCU  C23  H231  SING  N  N  38  
YCU  C23  H232  SING  N  N  39  
YCU  C25  H251  SING  N  N  40  
YCU  C25  H252  SING  N  N  41  
YCU  C25  H253  SING  N  N  42  
YCU  N22  H22   SING  N  N  43  
YCU  C28  H281  SING  N  N  44  
YCU  C28  H282  SING  N  N  45  
YCU  C28  H283  SING  N  N  46  
YCU  C27  H271  SING  N  N  47  
YCU  C27  H272  SING  N  N  48  
YCU  C29  H291  SING  N  N  49  
YCU  C29  H292  SING  N  N  50  
YCU  C29  H293  SING  N  N  51  
YCU  C30  H301  SING  N  N  52  
YCU  C30  H302  SING  N  N  53  
YCU  C30  H303  SING  N  N  54  
#   #
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
YCU  SMILES_CANONICAL  CACTVS                3.352  "CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1"  
YCU  SMILES            CACTVS                3.352  "CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1"  
YCU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC"  
YCU  SMILES            "OpenEye OEToolkits"  1.6.1  "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC"  
YCU  InChI             InChI                 1.03   "InChI=1S/C17H23N5O6S2/c1-10-7-15(29-12(10)5-6-27-3)30(25,26)22-17(24)21-14-9-11(28-4)8-13(19-14)20-16(23)18-2/h7-9H,5-6H2,1-4H3,(H4,18,19,20,21,22,23,24)"  
YCU  InChIKey          InChI                 1.03   ISWOCAVPQAAWOZ-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          YCU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "1-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-3-[4-methoxy-6-(methylcarbamoylamino)pyridin-2-yl]urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YCU  "Create component"      2011-01-14  EBI   
YCU  "Modify aromatic_flag"  2011-06-04  RCSB  
YCU  "Modify descriptor"     2011-06-04  RCSB  
YCU  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     YCU
_pdbx_chem_comp_synonyms.name        RO5207315
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
