data_YJ1
#

_chem_comp.id                                   YJ1
_chem_comp.name                                 "N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H26 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-10
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       342.435
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YJ1
_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       7LZB
_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
YJ1  C4   C1   C  0  1  Y  N  N  -0.165  26.018  -14.422  -7.689   0.018  -0.181  C4   YJ1   1  
YJ1  C5   C2   C  0  1  Y  N  N   0.498  26.989  -13.714  -6.779   1.029  -0.074  C5   YJ1   2  
YJ1  C6   C3   C  0  1  Y  N  N   1.391  26.630  -12.677  -5.412   0.731  -0.000  C6   YJ1   3  
YJ1  C7   C4   C  0  1  Y  N  N   1.594  25.271  -12.356  -4.988  -0.612  -0.037  C7   YJ1   4  
YJ1  C10  C5   C  0  1  Y  N  N   2.211  27.379  -11.811  -4.248   1.528   0.113  C10  YJ1   5  
YJ1  C15  C6   C  0  1  N  N  N   5.460  29.913   -9.136   1.434  -0.527   0.991  C15  YJ1   6  
YJ1  C17  C7   C  0  1  N  N  N   6.073  30.607   -6.848   3.439   0.246  -0.284  C17  YJ1   7  
YJ1  C21  C8   C  0  1  N  N  N   6.807  31.829   -4.837   5.819  -0.260  -0.155  C21  YJ1   8  
YJ1  C24  C9   C  0  1  N  N  N   8.675  33.529   -4.754   8.162  -1.065  -0.044  C24  YJ1   9  
YJ1  C1   C10  C  0  1  N  N  N   1.090  22.830  -12.756  -5.499  -3.067  -0.188  C1   YJ1  10  
YJ1  C2   C11  C  0  1  Y  N  N   0.903  24.293  -13.082  -5.936  -1.625  -0.147  C2   YJ1  11  
YJ1  C3   C12  C  0  1  Y  N  N   0.043  24.671  -14.111  -7.274  -1.307  -0.218  C3   YJ1  12  
YJ1  N8   N1   N  0  1  Y  N  N   2.492  25.223  -11.330  -3.616  -0.612   0.051  N8   YJ1  13  
YJ1  C9   C13  C  0  1  Y  N  N   2.851  26.503  -10.994  -3.176   0.694   0.142  C9   YJ1  14  
YJ1  C11  C14  C  0  1  N  N  N   3.823  26.851   -9.945  -1.771   1.114   0.253  C11  YJ1  15  
YJ1  O12  O1   O  0  1  N  N  N   4.519  25.955   -9.470  -1.494   2.296   0.328  O12  YJ1  16  
YJ1  N13  N2   N  0  1  N  N  N   3.938  28.148   -9.556  -0.791   0.190   0.271  N13  YJ1  17  
YJ1  C14  C15  C  0  1  N  N  N   4.921  28.590   -8.574   0.609   0.608   0.382  C14  YJ1  18  
YJ1  C16  C16  C  0  1  N  N  N   6.626  30.383   -8.263   2.896  -0.090   1.106  C16  YJ1  19  
YJ1  C18  C17  C  0  1  N  N  N   5.528  29.278   -6.276   2.614   1.381  -0.894  C18  YJ1  20  
YJ1  C19  C18  C  0  1  N  N  N   4.368  28.777   -7.155   1.152   0.943  -1.009  C19  YJ1  21  
YJ1  N20  N3   N  0  1  N  N  N   7.123  31.213   -6.001   4.839   0.664  -0.174  N20  YJ1  22  
YJ1  O22  O2   O  0  1  N  N  N   5.650  31.881   -4.447   5.543  -1.439  -0.230  O22  YJ1  23  
YJ1  C23  C19  C  0  1  N  N  N   7.901  32.448   -3.994   7.259   0.170  -0.042  C23  YJ1  24  
YJ1  N25  N4   N  0  1  N  N  N   7.746  34.324   -5.576   9.565  -0.645   0.067  N25  YJ1  25  
YJ1  H1   H1   H  0  1  N  N  N  -0.844  26.293  -15.215  -8.743   0.250  -0.233  H1   YJ1  26  
YJ1  H2   H2   H  0  1  N  N  N   0.337  28.031  -13.949  -7.111   2.056  -0.046  H2   YJ1  27  
YJ1  H3   H3   H  0  1  N  N  N   2.312  28.454  -11.799  -4.217   2.607   0.167  H3   YJ1  28  
YJ1  H4   H4   H  0  1  N  N  N   5.809  29.761  -10.168   1.047  -0.766   1.982  H4   YJ1  29  
YJ1  H5   H5   H  0  1  N  N  N   4.663  30.671   -9.126   1.368  -1.408   0.353  H5   YJ1  30  
YJ1  H6   H6   H  0  1  N  N  N   5.231  31.311   -6.921   3.372  -0.635  -0.922  H6   YJ1  31  
YJ1  H7   H7   H  0  1  N  N  N   9.423  33.053   -5.405   7.906  -1.703   0.802  H7   YJ1  32  
YJ1  H8   H8   H  0  1  N  N  N   9.182  34.189   -4.035   8.020  -1.617  -0.973  H8   YJ1  33  
YJ1  H9   H9   H  0  1  N  N  N   1.920  22.424  -13.353  -5.461  -3.464   0.827  H9   YJ1  34  
YJ1  H10  H10  H  0  1  N  N  N   1.320  22.719  -11.686  -6.211  -3.646  -0.777  H10  YJ1  35  
YJ1  H11  H11  H  0  1  N  N  N   0.166  22.281  -12.992  -4.511  -3.135  -0.642  H11  YJ1  36  
YJ1  H12  H12  H  0  1  N  N  N  -0.472  23.910  -14.678  -8.008  -2.095  -0.303  H12  YJ1  37  
YJ1  H13  H13  H  0  1  N  N  N   2.833  24.390  -10.894  -3.051  -1.400   0.050  H13  YJ1  38  
YJ1  H14  H14  H  0  1  N  N  N   3.324  28.826   -9.959  -1.012  -0.753   0.211  H14  YJ1  39  
YJ1  H15  H15  H  0  1  N  N  N   5.749  27.867   -8.533   0.675   1.489   1.020  H15  YJ1  40  
YJ1  H16  H16  H  0  1  N  N  N   7.414  29.616   -8.242   2.962   0.791   1.745  H16  YJ1  41  
YJ1  H17  H17  H  0  1  N  N  N   7.039  31.322   -8.659   3.484  -0.898   1.541  H17  YJ1  42  
YJ1  H18  H18  H  0  1  N  N  N   5.166  29.442   -5.250   2.680   2.262  -0.256  H18  YJ1  43  
YJ1  H19  H19  H  0  1  N  N  N   6.331  28.527   -6.266   3.001   1.620  -1.884  H19  YJ1  44  
YJ1  H20  H20  H  0  1  N  N  N   3.554  29.517   -7.162   1.086   0.062  -1.647  H20  YJ1  45  
YJ1  H21  H21  H  0  1  N  N  N   3.989  27.819   -6.769   0.564   1.752  -1.443  H21  YJ1  46  
YJ1  H22  H22  H  0  1  N  N  N   8.079  31.167   -6.292   5.060   1.607  -0.114  H22  YJ1  47  
YJ1  H23  H23  H  0  1  N  N  N   7.447  32.900   -3.100   7.515   0.809  -0.888  H23  YJ1  48  
YJ1  H24  H24  H  0  1  N  N  N   8.603  31.658   -3.689   7.401   0.723   0.887  H24  YJ1  49  
YJ1  H25  H25  H  0  1  N  N  N   8.256  35.028   -6.070  10.183  -1.443   0.068  H25  YJ1  50  
YJ1  H26  H26  H  0  1  N  N  N   7.285  33.725   -6.231   9.809  -0.000  -0.670  H26  YJ1  51  
#   #
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
YJ1  C4   C3   DOUB  Y  N   1  
YJ1  C4   C5   SING  Y  N   2  
YJ1  C3   C2   SING  Y  N   3  
YJ1  C5   C6   DOUB  Y  N   4  
YJ1  C2   C1   SING  N  N   5  
YJ1  C2   C7   DOUB  Y  N   6  
YJ1  C6   C7   SING  Y  N   7  
YJ1  C6   C10  SING  Y  N   8  
YJ1  C7   N8   SING  Y  N   9  
YJ1  C10  C9   DOUB  Y  N  10  
YJ1  N8   C9   SING  Y  N  11  
YJ1  C9   C11  SING  N  N  12  
YJ1  C11  N13  SING  N  N  13  
YJ1  C11  O12  DOUB  N  N  14  
YJ1  N13  C14  SING  N  N  15  
YJ1  C15  C14  SING  N  N  16  
YJ1  C15  C16  SING  N  N  17  
YJ1  C14  C19  SING  N  N  18  
YJ1  C16  C17  SING  N  N  19  
YJ1  C19  C18  SING  N  N  20  
YJ1  C17  C18  SING  N  N  21  
YJ1  C17  N20  SING  N  N  22  
YJ1  N20  C21  SING  N  N  23  
YJ1  N25  C24  SING  N  N  24  
YJ1  C21  O22  DOUB  N  N  25  
YJ1  C21  C23  SING  N  N  26  
YJ1  C24  C23  SING  N  N  27  
YJ1  C4   H1   SING  N  N  28  
YJ1  C5   H2   SING  N  N  29  
YJ1  C10  H3   SING  N  N  30  
YJ1  C15  H4   SING  N  N  31  
YJ1  C15  H5   SING  N  N  32  
YJ1  C17  H6   SING  N  N  33  
YJ1  C24  H7   SING  N  N  34  
YJ1  C24  H8   SING  N  N  35  
YJ1  C1   H9   SING  N  N  36  
YJ1  C1   H10  SING  N  N  37  
YJ1  C1   H11  SING  N  N  38  
YJ1  C3   H12  SING  N  N  39  
YJ1  N8   H13  SING  N  N  40  
YJ1  N13  H14  SING  N  N  41  
YJ1  C14  H15  SING  N  N  42  
YJ1  C16  H16  SING  N  N  43  
YJ1  C16  H17  SING  N  N  44  
YJ1  C18  H18  SING  N  N  45  
YJ1  C18  H19  SING  N  N  46  
YJ1  C19  H20  SING  N  N  47  
YJ1  C19  H21  SING  N  N  48  
YJ1  N20  H22  SING  N  N  49  
YJ1  C23  H23  SING  N  N  50  
YJ1  C23  H24  SING  N  N  51  
YJ1  N25  H25  SING  N  N  52  
YJ1  N25  H26  SING  N  N  53  
#   #
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
YJ1  SMILES            ACDLabs               12.01  "NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1"  
YJ1  InChI             InChI                 1.03   "InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15-"  
YJ1  InChIKey          InChI                 1.03   AEUGFQSECICIPH-SHTZXODSSA-N  
YJ1  SMILES_CANONICAL  CACTVS                3.385  "Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](CC3)NC(=O)CCN"  
YJ1  SMILES            CACTVS                3.385  "Cc1cccc2cc([nH]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN"  
YJ1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN"  
YJ1  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN"  
#   #
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
YJ1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide"  
YJ1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-(3-azanylpropanoylamino)cyclohexyl]-7-methyl-1~{H}-indole-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YJ1  "Create component"  2021-03-10  RCSB  
YJ1  "Initial release"   2021-09-22  RCSB  
##
