data_6TB
#

_chem_comp.id                                   6TB
_chem_comp.name                                 "4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H41 N7 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-20
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       535.681
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6TB
_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       5KJ0
_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
6TB  C10   C1   C  0  1  Y  N  N   6.478   -8.640   1.572   -1.251  -2.016   0.081  C10   6TB   1  
6TB  C13   C2   C  0  1  Y  N  N   6.788   -7.579   0.691   -0.660  -1.002   0.839  C13   6TB   2  
6TB  C15   C3   C  0  1  N  N  N   7.530   -8.188  -1.514    1.021  -1.756   2.493  C15   6TB   3  
6TB  C20   C4   C  0  1  N  N  N  12.111   -7.008  -3.081    5.609   0.862   1.234  C20   6TB   4  
6TB  C21   C5   C  0  1  N  N  N  10.994   -6.497  -4.029    4.777   0.921   2.532  C21   6TB   5  
6TB  C22   C6   C  0  1  N  N  N  10.576   -7.705  -4.891    4.499   2.431   2.736  C22   6TB   6  
6TB  C24   C7   C  0  1  N  N  N  11.914   -8.536  -3.016    5.283   2.141   0.444  C24   6TB   7  
6TB  C26   C8   C  0  1  N  N  N  14.452   -6.969  -0.863    7.599  -0.355  -0.168  C26   6TB   8  
6TB  C28   C9   C  0  1  N  N  N  13.479   -4.774  -0.350    5.890   0.467  -1.763  C28   6TB   9  
6TB  C01   C10  C  0  1  N  N  N  -0.974   -9.259   7.890  -10.975   1.605  -0.027  C01   6TB  10  
6TB  N02   N1   N  0  1  N  N  N   0.238   -9.209   7.018   -9.540   1.403   0.213  N02   6TB  11  
6TB  C03   C11  C  0  1  N  N  N   1.326   -8.385   7.643   -8.734   2.119  -0.784  C03   6TB  12  
6TB  C04   C12  C  0  1  N  N  N   2.610   -8.316   6.777   -7.252   2.007  -0.420  C04   6TB  13  
6TB  C05   C13  C  0  1  N  N  N   2.248   -7.896   5.328   -6.852   0.529  -0.379  C05   6TB  14  
6TB  N06   N2   N  0  1  N  N  N   3.399   -7.964   4.488   -5.449   0.412   0.025  N06   6TB  15  
6TB  C07   C14  C  0  1  N  N  N   3.507   -7.193   3.371   -4.732  -0.670  -0.335  C07   6TB  16  
6TB  C08   C15  C  0  1  Y  N  N   4.616   -7.332   2.488   -3.318  -0.787   0.072  C08   6TB  17  
6TB  C09   C16  C  0  1  Y  N  N   5.392   -8.507   2.455   -2.573  -1.910  -0.301  C09   6TB  18  
6TB  O11   O1   O  0  1  N  N  N   7.264   -9.772   1.499   -0.521  -3.104  -0.285  O11   6TB  19  
6TB  C12   C17  C  0  1  N  N  N   7.039  -10.895   2.403   -1.188  -4.098  -1.065  C12   6TB  20  
6TB  N14   N3   N  0  1  N  N  N   7.840   -7.698  -0.200    0.675  -1.110   1.224  N14   6TB  21  
6TB  C16   C18  C  0  1  Y  N  N   8.999   -6.962  -0.060    1.676  -0.605   0.407  C16   6TB  22  
6TB  N17   N4   N  0  1  Y  N  N   9.980   -6.940  -1.011    2.938  -0.718   0.793  N17   6TB  23  
6TB  C18   C19  C  0  1  Y  N  N  11.153   -6.238  -0.898    3.920  -0.245   0.032  C18   6TB  24  
6TB  N19   N5   N  0  1  N  N  N  12.168   -6.235  -1.848    5.234  -0.323   0.450  N19   6TB  25  
6TB  C23   C20  C  0  1  N  N  N  11.453   -8.897  -4.429    4.265   2.934   1.290  C23   6TB  26  
6TB  C25   C21  C  0  1  N  N  R  13.505   -5.841  -1.388    6.162  -0.530  -0.665  C25   6TB  27  
6TB  C27   C22  C  0  1  N  N  N  13.950   -7.634   0.431    7.895  -1.400   0.910  C27   6TB  28  
6TB  N29   N6   N  0  1  N  N  N  12.396   -4.625   0.448    4.616   0.832  -2.026  N29   6TB  29  
6TB  C30   C23  C  0  1  N  N  N  12.351   -3.566   1.456    4.306   1.702  -3.162  C30   6TB  30  
6TB  O31   O2   O  0  1  N  N  N  14.481   -4.032  -0.223    6.806   0.940  -2.401  O31   6TB  31  
6TB  C32   C24  C  0  1  Y  N  N  11.304   -5.447   0.253    3.597   0.359  -1.187  C32   6TB  32  
6TB  C33   C25  C  0  1  Y  N  N  10.279   -5.471   1.211    2.266   0.464  -1.550  C33   6TB  33  
6TB  N34   N7   N  0  1  Y  N  N   9.186   -6.220   1.045    1.340  -0.025  -0.735  N34   6TB  34  
6TB  C35   C26  C  0  1  Y  N  N   6.010   -6.413   0.714   -1.402   0.114   1.209  C35   6TB  35  
6TB  C36   C27  C  0  1  Y  N  N   4.942   -6.293   1.602   -2.722   0.224   0.830  C36   6TB  36  
6TB  O37   O3   O  0  1  N  N  N   2.522   -6.455   3.044   -5.249  -1.550  -0.995  O37   6TB  37  
6TB  C38   C28  C  0  1  N  N  N   1.155   -8.821   4.725   -7.739  -0.204   0.632  C38   6TB  38  
6TB  C39   C29  C  0  1  N  N  N  -0.108   -8.817   5.613   -9.207  -0.027   0.237  C39   6TB  39  
6TB  H151  H1   H  0  0  N  N  N   6.587   -8.753  -1.482    1.042  -1.010   3.287  H151  6TB  40  
6TB  H153  H2   H  0  0  N  N  N   7.425   -7.340  -2.206    0.277  -2.517   2.728  H153  6TB  41  
6TB  H152  H3   H  0  0  N  N  N   8.340   -8.846  -1.860    2.003  -2.222   2.407  H152  6TB  42  
6TB  H201  H4   H  0  0  N  N  N  13.060   -6.843  -3.612    6.672   0.831   1.472  H201  6TB  43  
6TB  H211  H5   H  0  0  N  N  N  11.377   -5.687  -4.667    3.842   0.374   2.411  H211  6TB  44  
6TB  H212  H6   H  0  0  N  N  N  10.137   -6.130  -3.445    5.348   0.520   3.370  H212  6TB  45  
6TB  H222  H7   H  0  0  N  N  N  10.753   -7.492  -5.956    3.608   2.581   3.346  H222  6TB  46  
6TB  H221  H8   H  0  0  N  N  N   9.511   -7.933  -4.735    5.361   2.926   3.182  H221  6TB  47  
6TB  H242  H9   H  0  0  N  N  N  11.148   -8.802  -2.273    6.188   2.732   0.300  H242  6TB  48  
6TB  H241  H10  H  0  0  N  N  N  12.858   -9.044  -2.769    4.848   1.884  -0.521  H241  6TB  49  
6TB  H262  H11  H  0  0  N  N  N  14.539   -7.742  -1.641    8.290  -0.486  -1.000  H262  6TB  50  
6TB  H261  H12  H  0  0  N  N  N  15.442   -6.531  -0.669    7.720   0.644   0.251  H261  6TB  51  
6TB  H011  H13  H  0  0  N  N  N  -0.681   -9.549   8.910  -11.234   1.234  -1.019  H011  6TB  52  
6TB  H013  H14  H  0  0  N  N  N  -1.450   -8.267   7.914  -11.549   1.064   0.725  H013  6TB  53  
6TB  H012  H15  H  0  0  N  N  N  -1.684   -9.997   7.489  -11.208   2.669   0.034  H012  6TB  54  
6TB  H032  H17  H  0  0  N  N  N   1.584   -8.826   8.617   -8.900   1.681  -1.768  H032  6TB  55  
6TB  H031  H18  H  0  0  N  N  N   0.949   -7.362   7.792   -9.025   3.170  -0.800  H031  6TB  56  
6TB  H041  H19  H  0  0  N  N  N   3.092   -9.304   6.760   -6.653   2.525  -1.168  H041  6TB  57  
6TB  H042  H20  H  0  0  N  N  N   3.302   -7.578   7.209   -7.082   2.457   0.558  H042  6TB  58  
6TB  H051  H21  H  0  0  N  N  N   1.858   -6.868   5.352   -6.985   0.088  -1.367  H051  6TB  59  
6TB  H061  H22  H  0  0  N  N  N   4.142   -8.591   4.724   -5.036   1.115   0.552  H061  6TB  60  
6TB  H091  H23  H  0  0  N  N  N   5.148   -9.322   3.121   -3.031  -2.693  -0.888  H091  6TB  61  
6TB  H122  H24  H  0  0  N  N  N   7.764  -11.693   2.185   -2.037  -4.490  -0.506  H122  6TB  62  
6TB  H123  H25  H  0  0  N  N  N   7.165  -10.559   3.443   -1.540  -3.655  -1.997  H123  6TB  63  
6TB  H121  H26  H  0  0  N  N  N   6.018  -11.280   2.263   -0.495  -4.910  -1.288  H121  6TB  64  
6TB  H232  H27  H  0  0  N  N  N  10.864   -9.826  -4.417    3.247   2.712   0.968  H232  6TB  65  
6TB  H231  H28  H  0  0  N  N  N  12.318   -9.020  -5.097    4.462   4.004   1.221  H231  6TB  66  
6TB  H251  H29  H  0  0  N  N  N  14.019   -5.409  -2.259    6.038  -1.540  -1.055  H251  6TB  67  
6TB  H273  H30  H  0  0  N  N  N  14.660   -8.414   0.742    8.936  -1.314   1.222  H273  6TB  68  
6TB  H271  H31  H  0  0  N  N  N  13.867   -6.876   1.224    7.244  -1.232   1.768  H271  6TB  69  
6TB  H272  H32  H  0  0  N  N  N  12.964   -8.087   0.252    7.718  -2.397   0.508  H272  6TB  70  
6TB  H302  H33  H  0  0  N  N  N  11.394   -3.613   1.996    5.227   1.958  -3.686  H302  6TB  71  
6TB  H303  H34  H  0  0  N  N  N  13.180   -3.701   2.167    3.633   1.184  -3.845  H303  6TB  72  
6TB  H301  H35  H  0  0  N  N  N  12.446   -2.587   0.964    3.828   2.613  -2.803  H301  6TB  73  
6TB  H331  H36  H  0  0  N  N  N  10.376   -4.870   2.103    1.986   0.935  -2.480  H331  6TB  74  
6TB  H351  H37  H  0  0  N  N  N   6.240   -5.602   0.039   -0.943   0.896   1.795  H351  6TB  75  
6TB  H361  H38  H  0  0  N  N  N   4.356   -5.386   1.608   -3.296   1.092   1.119  H361  6TB  76  
6TB  H381  H39  H  0  0  N  N  N   0.891   -8.462   3.719   -7.488  -1.264   0.635  H381  6TB  77  
6TB  H382  H40  H  0  0  N  N  N   1.546   -9.847   4.657   -7.578   0.212   1.627  H382  6TB  78  
6TB  H391  H41  H  0  0  N  N  N  -0.546   -7.808   5.616   -9.842  -0.535   0.962  H391  6TB  79  
6TB  H392  H42  H  0  0  N  N  N  -0.839   -9.532   5.207   -9.371  -0.455  -0.752  H392  6TB  80  
#   #
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
6TB  C22  C23   SING  N  N   1  
6TB  C22  C21   SING  N  N   2  
6TB  C23  C24   SING  N  N   3  
6TB  C21  C20   SING  N  N   4  
6TB  C20  C24   SING  N  N   5  
6TB  C20  N19   SING  N  N   6  
6TB  N19  C25   SING  N  N   7  
6TB  N19  C18   SING  N  N   8  
6TB  C15  N14   SING  N  N   9  
6TB  C25  C26   SING  N  N  10  
6TB  C25  C28   SING  N  N  11  
6TB  N17  C18   SING  Y  N  12  
6TB  N17  C16   DOUB  Y  N  13  
6TB  C18  C32   DOUB  Y  N  14  
6TB  C26  C27   SING  N  N  15  
6TB  C28  O31   DOUB  N  N  16  
6TB  C28  N29   SING  N  N  17  
6TB  N14  C16   SING  N  N  18  
6TB  N14  C13   SING  N  N  19  
6TB  C16  N34   SING  Y  N  20  
6TB  C32  N29   SING  N  N  21  
6TB  C32  C33   SING  Y  N  22  
6TB  N29  C30   SING  N  N  23  
6TB  C13  C35   SING  Y  N  24  
6TB  C13  C10   DOUB  Y  N  25  
6TB  C35  C36   DOUB  Y  N  26  
6TB  N34  C33   DOUB  Y  N  27  
6TB  O11  C10   SING  N  N  28  
6TB  O11  C12   SING  N  N  29  
6TB  C10  C09   SING  Y  N  30  
6TB  C36  C08   SING  Y  N  31  
6TB  C09  C08   DOUB  Y  N  32  
6TB  C08  C07   SING  N  N  33  
6TB  O37  C07   DOUB  N  N  34  
6TB  C07  N06   SING  N  N  35  
6TB  N06  C05   SING  N  N  36  
6TB  C38  C05   SING  N  N  37  
6TB  C38  C39   SING  N  N  38  
6TB  C05  C04   SING  N  N  39  
6TB  C39  N02   SING  N  N  40  
6TB  C04  C03   SING  N  N  41  
6TB  N02  C03   SING  N  N  42  
6TB  N02  C01   SING  N  N  43  
6TB  C15  H151  SING  N  N  44  
6TB  C15  H153  SING  N  N  45  
6TB  C15  H152  SING  N  N  46  
6TB  C20  H201  SING  N  N  47  
6TB  C21  H211  SING  N  N  48  
6TB  C21  H212  SING  N  N  49  
6TB  C22  H222  SING  N  N  50  
6TB  C22  H221  SING  N  N  51  
6TB  C24  H242  SING  N  N  52  
6TB  C24  H241  SING  N  N  53  
6TB  C26  H262  SING  N  N  54  
6TB  C26  H261  SING  N  N  55  
6TB  C01  H011  SING  N  N  56  
6TB  C01  H013  SING  N  N  57  
6TB  C01  H012  SING  N  N  58  
6TB  C03  H032  SING  N  N  59  
6TB  C03  H031  SING  N  N  60  
6TB  C04  H041  SING  N  N  61  
6TB  C04  H042  SING  N  N  62  
6TB  C05  H051  SING  N  N  63  
6TB  N06  H061  SING  N  N  64  
6TB  C09  H091  SING  N  N  65  
6TB  C12  H122  SING  N  N  66  
6TB  C12  H123  SING  N  N  67  
6TB  C12  H121  SING  N  N  68  
6TB  C23  H232  SING  N  N  69  
6TB  C23  H231  SING  N  N  70  
6TB  C25  H251  SING  N  N  71  
6TB  C27  H273  SING  N  N  72  
6TB  C27  H271  SING  N  N  73  
6TB  C27  H272  SING  N  N  74  
6TB  C30  H302  SING  N  N  75  
6TB  C30  H303  SING  N  N  76  
6TB  C30  H301  SING  N  N  77  
6TB  C33  H331  SING  N  N  78  
6TB  C35  H351  SING  N  N  79  
6TB  C36  H361  SING  N  N  80  
6TB  C38  H381  SING  N  N  81  
6TB  C38  H382  SING  N  N  82  
6TB  C39  H391  SING  N  N  83  
6TB  C39  H392  SING  N  N  84  
#   #
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
6TB  InChI             InChI                 1.03   "InChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1"  
6TB  InChIKey          InChI                 1.03   ZDNOQFYOJHNBGG-JOCHJYFZSA-N  
6TB  SMILES_CANONICAL  CACTVS                3.385  "CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5"  
6TB  SMILES            CACTVS                3.385  "CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5"  
6TB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C"  
6TB  SMILES            "OpenEye OEToolkits"  2.0.5  "CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          6TB
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-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
6TB  "Create component"  2016-06-20  RCSB  
6TB  "Initial release"   2017-08-09  RCSB  
6TB  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6TB
_pdbx_chem_comp_synonyms.name        "(R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
