data_L6P
#

_chem_comp.id                                   L6P
_chem_comp.name                                 "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H22 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-07
_chem_comp.pdbx_modified_date                   2019-11-01
_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                       326.390
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L6P
_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       6NWC
_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
L6P  CAA  C1   C  0  1  Y  N  N  20.900  32.206  -10.002  -3.414   0.390  -0.001  CAA  L6P   1  
L6P  CAB  C2   C  0  1  Y  N  N  20.217  32.791   -8.941  -3.932  -0.906   0.041  CAB  L6P   2  
L6P  CAC  C3   C  0  1  Y  N  N  19.139  32.131   -8.363  -3.185  -1.932   0.623  CAC  L6P   3  
L6P  CAD  C4   C  0  1  Y  N  N  18.734  30.888   -8.852  -1.940  -1.659   1.153  CAD  L6P   4  
L6P  CAE  C5   C  0  1  Y  N  N  19.412  30.292   -9.912  -1.433  -0.373   1.109  CAE  L6P   5  
L6P  CAF  C6   C  0  1  Y  N  N  20.490  30.966  -10.492  -2.168   0.648   0.533  CAF  L6P   6  
L6P  CAG  C7   C  0  1  N  N  N  20.650  34.079   -8.455  -5.224  -1.182  -0.511  CAG  L6P   7  
L6P  CAI  C8   C  0  1  N  N  N  21.974  32.895  -10.583  -4.210   1.502  -0.632  CAI  L6P   8  
L6P  CAJ  C9   C  0  1  N  N  N  22.717  32.171  -11.699  -3.511   2.849  -0.828  CAJ  L6P   9  
L6P  CAK  C10  C  0  1  N  N  N  23.375  32.356  -10.333  -4.584   2.694   0.252  CAK  L6P  10  
L6P  CAL  C11  C  0  1  N  N  N  19.001  29.043  -10.406  -0.073  -0.083   1.690  CAL  L6P  11  
L6P  CAM  C12  C  0  1  N  N  N  19.750  27.857   -9.749   0.978  -0.265   0.626  CAM  L6P  12  
L6P  CAO  C13  C  0  1  N  N  N  22.003  26.889   -9.204   3.299  -0.236  -0.116  CAO  L6P  13  
L6P  CAQ  C14  C  0  1  N  N  N  23.647  28.355   -7.296   4.442   2.461  -0.171  CAQ  L6P  14  
L6P  CAR  C15  C  0  1  N  N  N  22.207  27.965   -6.975   4.717   1.500   0.987  CAR  L6P  15  
L6P  CAS  C16  C  0  1  N  N  N  21.840  26.683   -7.686   4.679   0.059   0.474  CAS  L6P  16  
L6P  CAT  C17  C  0  1  N  N  N  23.458  27.274   -9.508   3.023   0.725  -1.275  CAT  L6P  17  
L6P  CAU  C18  C  0  1  N  N  N  23.800  28.568   -8.795   3.062   2.166  -0.762  CAU  L6P  18  
L6P  CAV  C19  C  0  1  N  N  N  21.695  25.586   -9.965   3.261  -1.655  -0.621  CAV  L6P  19  
L6P  NAH  N1   N  0  1  N  N  N  21.018  35.114   -8.081  -6.249  -1.401  -0.949  NAH  L6P  20  
L6P  NAN  N2   N  0  1  N  N  N  21.098  27.947   -9.715   2.277  -0.058   0.919  NAN  L6P  21  
L6P  OAP  O1   O  0  1  N  N  N  19.117  26.902   -9.297   0.655  -0.598  -0.495  OAP  L6P  22  
L6P  OAW  O2   O  0  1  N  N  N  21.356  25.700  -11.167   4.285  -2.209  -0.944  OAW  L6P  23  
L6P  OAX  O3   O  0  1  N  N  N  21.797  24.507   -9.336   2.089  -2.304  -0.712  OAX  L6P  24  
L6P  H1   H1   H  0  1  N  N  N  18.614  32.581   -7.534  -3.580  -2.937   0.658  H1   L6P  25  
L6P  H2   H2   H  0  1  N  N  N  17.889  30.385   -8.405  -1.361  -2.452   1.604  H2   L6P  26  
L6P  H3   H3   H  0  1  N  N  N  21.011  30.523  -11.328  -1.766   1.650   0.502  H3   L6P  27  
L6P  H4   H4   H  0  1  N  N  N  21.893  33.987  -10.692  -4.930   1.193  -1.391  H4   L6P  28  
L6P  H5   H5   H  0  1  N  N  N  22.389  31.172  -12.021  -2.475   2.930  -0.500  H5   L6P  29  
L6P  H6   H6   H  0  1  N  N  N  23.087  32.733  -12.569  -3.770   3.426  -1.716  H6   L6P  30  
L6P  H7   H7   H  0  1  N  N  N  23.521  31.490   -9.671  -5.549   3.169   0.074  H7   L6P  31  
L6P  H8   H8   H  0  1  N  N  N  24.220  33.051  -10.219  -4.253   2.673   1.290  H8   L6P  32  
L6P  H9   H9   H  0  1  N  N  N  17.924  28.927  -10.214  -0.046   0.944   2.055  H9   L6P  33  
L6P  H10  H10  H  0  1  N  N  N  19.185  29.017  -11.490   0.123  -0.767   2.515  H10  L6P  34  
L6P  H11  H11  H  0  1  N  N  N  24.324  27.552   -6.970   4.469   3.488   0.194  H11  L6P  35  
L6P  H12  H12  H  0  1  N  N  N  23.900  29.286   -6.767   5.202   2.329  -0.941  H12  L6P  36  
L6P  H13  H13  H  0  1  N  N  N  21.532  28.768   -7.304   5.701   1.710   1.408  H13  L6P  37  
L6P  H14  H14  H  0  1  N  N  N  22.104  27.820   -5.889   3.957   1.632   1.757  H14  L6P  38  
L6P  H15  H15  H  0  1  N  N  N  20.796  26.421   -7.459   4.875  -0.626   1.299  H15  L6P  39  
L6P  H16  H16  H  0  1  N  N  N  22.503  25.872   -7.350   5.439  -0.073  -0.296  H16  L6P  40  
L6P  H17  H17  H  0  1  N  N  N  24.129  26.475   -9.159   3.784   0.593  -2.044  H17  L6P  41  
L6P  H18  H18  H  0  1  N  N  N  23.582  27.409  -10.593   2.040   0.515  -1.695  H18  L6P  42  
L6P  H19  H19  H  0  1  N  N  N  24.837  28.854   -9.024   2.302   2.298   0.008  H19  L6P  43  
L6P  H20  H20  H  0  1  N  N  N  23.118  29.365   -9.127   2.866   2.851  -1.587  H20  L6P  44  
L6P  H21  H21  H  0  1  N  N  N  21.515  28.788  -10.059   2.535   0.208   1.815  H21  L6P  45  
L6P  H22  H22  H  0  1  N  N  N  21.577  23.783   -9.911   2.116  -3.213  -1.042  H22  L6P  46  
#   #
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
L6P  CAJ  CAI  SING  N  N   1  
L6P  CAJ  CAK  SING  N  N   2  
L6P  OAW  CAV  DOUB  N  N   3  
L6P  CAI  CAK  SING  N  N   4  
L6P  CAI  CAA  SING  N  N   5  
L6P  CAF  CAA  DOUB  Y  N   6  
L6P  CAF  CAE  SING  Y  N   7  
L6P  CAL  CAE  SING  N  N   8  
L6P  CAL  CAM  SING  N  N   9  
L6P  CAA  CAB  SING  Y  N  10  
L6P  CAV  OAX  SING  N  N  11  
L6P  CAV  CAO  SING  N  N  12  
L6P  CAE  CAD  DOUB  Y  N  13  
L6P  CAM  NAN  SING  N  N  14  
L6P  CAM  OAP  DOUB  N  N  15  
L6P  NAN  CAO  SING  N  N  16  
L6P  CAT  CAO  SING  N  N  17  
L6P  CAT  CAU  SING  N  N  18  
L6P  CAO  CAS  SING  N  N  19  
L6P  CAB  CAG  SING  N  N  20  
L6P  CAB  CAC  DOUB  Y  N  21  
L6P  CAD  CAC  SING  Y  N  22  
L6P  CAU  CAQ  SING  N  N  23  
L6P  CAG  NAH  TRIP  N  N  24  
L6P  CAS  CAR  SING  N  N  25  
L6P  CAQ  CAR  SING  N  N  26  
L6P  CAC  H1   SING  N  N  27  
L6P  CAD  H2   SING  N  N  28  
L6P  CAF  H3   SING  N  N  29  
L6P  CAI  H4   SING  N  N  30  
L6P  CAJ  H5   SING  N  N  31  
L6P  CAJ  H6   SING  N  N  32  
L6P  CAK  H7   SING  N  N  33  
L6P  CAK  H8   SING  N  N  34  
L6P  CAL  H9   SING  N  N  35  
L6P  CAL  H10  SING  N  N  36  
L6P  CAQ  H11  SING  N  N  37  
L6P  CAQ  H12  SING  N  N  38  
L6P  CAR  H13  SING  N  N  39  
L6P  CAR  H14  SING  N  N  40  
L6P  CAS  H15  SING  N  N  41  
L6P  CAS  H16  SING  N  N  42  
L6P  CAT  H17  SING  N  N  43  
L6P  CAT  H18  SING  N  N  44  
L6P  CAU  H19  SING  N  N  45  
L6P  CAU  H20  SING  N  N  46  
L6P  NAN  H21  SING  N  N  47  
L6P  OAX  H22  SING  N  N  48  
#   #
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
L6P  SMILES            ACDLabs               12.01  "c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3"  
L6P  InChI             InChI                 1.03   "InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)"  
L6P  InChIKey          InChI                 1.03   XZXSSWDGVSHUNZ-UHFFFAOYSA-N  
L6P  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3"  
L6P  SMILES            CACTVS                3.385  "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3"  
L6P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N"  
L6P  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N"  
#   #
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
L6P  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid"  
L6P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[2-(4-cyano-3-cyclopropyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L6P  "Create component"  2019-02-07  RCSB  
L6P  "Initial release"   2019-11-06  RCSB  
##
