data_O51
#

_chem_comp.id                                   O51
_chem_comp.name                                 "(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H20 Cl F N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-11
_chem_comp.pdbx_modified_date                   2019-10-18
_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                       342.796
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O51
_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       6P9N
_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
O51  C02  C1   C   0  1  N  N  N  -1.233   9.826  -15.296   7.581   0.678   0.443  C02  O51   1  
O51  C03  C2   C   0  1  N  N  N  -0.131  10.936  -14.982   6.186   1.284   0.276  C03  O51   2  
O51  C05  C3   C   0  1  N  N  N  -0.119  12.959  -13.337   3.948   0.539  -0.334  C05  O51   3  
O51  C07  C4   C   0  1  N  N  N  -0.760  12.758  -10.819   1.628  -0.141  -0.723  C07  O51   4  
O51  C08  C5   C   0  1  N  N  S  -0.302  13.434   -9.460   0.852  -1.064   0.221  C08  O51   5  
O51  C09  C6   C   0  1  N  N  N  -0.392  12.431   -8.195  -0.628  -0.864   0.016  C09  O51   6  
O51  O10  O1   O   0  1  N  N  N  -0.304  11.228   -8.421  -1.322  -1.795  -0.334  O10  O51   7  
O51  C12  C7   C   0  1  Y  N  N  -0.725  12.170   -5.555  -2.566   0.510   0.136  C12  O51   8  
O51  C13  C8   C   0  1  Y  N  N  -0.681  10.767   -5.518  -3.411  -0.521   0.522  C13  O51   9  
O51  C14  C9   C   0  1  Y  N  N  -0.835  10.005   -4.309  -4.782  -0.356   0.442  C14  O51  10  
O51  C16  C10  C   0  1  Y  N  N  -1.059  10.765   -3.076  -5.311   0.837  -0.024  C16  O51  11  
O51  C18  C11  C   0  1  Y  N  N  -1.110  12.158   -3.121  -4.469   1.865  -0.409  C18  O51  12  
O51  C19  C12  C   0  1  Y  N  N  -0.952  12.852   -4.338  -3.100   1.705  -0.330  C19  O51  13  
O51  C20  C13  C   0  1  N  N  N   1.148  13.991   -9.692   1.217  -2.520  -0.081  C20  O51  14  
O51  C21  C14  C   0  1  N  N  N   1.100  15.160  -10.746   2.714  -2.732   0.159  C21  O51  15  
O51  C22  C15  C   0  1  N  N  N  -0.079  14.993  -11.776   3.511  -1.827  -0.786  C22  O51  16  
O51  F15  F1   F   0  1  N  N  N  -0.787   8.673   -4.240  -5.606  -1.359   0.817  F15  O51  17  
O51  N01  N1   N   0  1  N  N  N  -0.623   8.595  -15.964   8.526   1.729   0.847  N01  O51  18  
O51  N04  N2   N   0  1  N  N  N  -0.340  11.529  -13.623   5.245   0.236  -0.126  N04  O51  19  
O51  N06  N3   N   0  1  N  N  N  -0.325  13.561  -11.997   3.062  -0.440  -0.604  N06  O51  20  
O51  N11  N4   N   0  1  N  N  N  -0.586  12.935   -6.815  -1.179   0.348   0.221  N11  O51  21  
O51  O23  O2   O   0  1  N  N  N   0.248  13.677  -14.270   3.577   1.695  -0.276  O23  O51  22  
O51  CL1  CL1  CL  0  0  N  N  N  -1.244   9.874   -1.617  -7.032   1.042  -0.124  CL1  O51  23  
O51  H1   H1   H   0  1  N  N  N  -1.991  10.256  -15.967   7.552  -0.097   1.209  H1   O51  24  
O51  H2   H2   H   0  1  N  N  N  -1.709   9.520  -14.353   7.905   0.244  -0.502  H2   O51  25  
O51  H3   H3   H   0  1  N  N  N   0.867  10.475  -15.024   5.863   1.719   1.222  H3   O51  26  
O51  H4   H4   H   0  1  N  N  N  -0.198  11.733  -15.737   6.216   2.059  -0.489  H4   O51  27  
O51  H5   H5   H   0  1  N  N  N  -1.857  12.676  -10.827   1.304  -0.311  -1.749  H5   O51  28  
O51  H6   H6   H   0  1  N  N  N  -0.317  11.754  -10.887   1.446   0.898  -0.449  H6   O51  29  
O51  H7   H7   H   0  1  N  N  N  -0.970  14.285   -9.260   1.111  -0.830   1.254  H7   O51  30  
O51  H8   H8   H   0  1  N  N  N  -0.524  10.234   -6.444  -2.999  -1.451   0.884  H8   O51  31  
O51  H9   H9   H   0  1  N  N  N  -1.273  12.714   -2.209  -4.883   2.794  -0.772  H9   O51  32  
O51  H10  H10  H   0  1  N  N  N  -1.006  13.931   -4.340  -2.444   2.508  -0.630  H10  O51  33  
O51  H11  H11  H   0  1  N  N  N   1.795  13.185  -10.068   0.648  -3.180   0.573  H11  O51  34  
O51  H12  H12  H   0  1  N  N  N   1.551  14.371   -8.742   0.981  -2.745  -1.120  H12  O51  35  
O51  H13  H13  H   0  1  N  N  N   2.051  15.177  -11.298   2.956  -2.482   1.192  H13  O51  36  
O51  H14  H14  H   0  1  N  N  N   0.969  16.112  -10.211   2.969  -3.774  -0.033  H14  O51  37  
O51  H15  H15  H   0  1  N  N  N   0.193  15.471  -12.728   4.574  -1.901  -0.552  H15  O51  38  
O51  H16  H16  H   0  1  N  N  N  -0.988  15.465  -11.375   3.342  -2.136  -1.817  H16  O51  39  
O51  H17  H17  H   0  1  N  N  N  -1.341   7.923  -16.145   9.455   1.354   0.964  H17  O51  40  
O51  H18  H18  H   0  1  N  N  N  -0.192   8.863  -16.826   8.524   2.491   0.186  H18  O51  41  
O51  H20  H20  H   0  1  N  N  N  -0.641  10.932  -12.880   5.555  -0.676  -0.244  H20  O51  42  
O51  H21  H21  H   0  1  N  N  N  -0.629  13.930   -6.722  -0.613   1.109   0.429  H21  O51  43  
#   #
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
O51  N01  C02  SING  N  N   1  
O51  C02  C03  SING  N  N   2  
O51  C03  N04  SING  N  N   3  
O51  O23  C05  DOUB  N  N   4  
O51  N04  C05  SING  N  N   5  
O51  C05  N06  SING  N  N   6  
O51  N06  C22  SING  N  N   7  
O51  N06  C07  SING  N  N   8  
O51  C22  C21  SING  N  N   9  
O51  C07  C08  SING  N  N  10  
O51  C21  C20  SING  N  N  11  
O51  C20  C08  SING  N  N  12  
O51  C08  C09  SING  N  N  13  
O51  O10  C09  DOUB  N  N  14  
O51  C09  N11  SING  N  N  15  
O51  N11  C12  SING  N  N  16  
O51  C12  C13  DOUB  Y  N  17  
O51  C12  C19  SING  Y  N  18  
O51  C13  C14  SING  Y  N  19  
O51  C19  C18  DOUB  Y  N  20  
O51  C14  F15  SING  N  N  21  
O51  C14  C16  DOUB  Y  N  22  
O51  C18  C16  SING  Y  N  23  
O51  C16  CL1  SING  N  N  24  
O51  C02  H1   SING  N  N  25  
O51  C02  H2   SING  N  N  26  
O51  C03  H3   SING  N  N  27  
O51  C03  H4   SING  N  N  28  
O51  C07  H5   SING  N  N  29  
O51  C07  H6   SING  N  N  30  
O51  C08  H7   SING  N  N  31  
O51  C13  H8   SING  N  N  32  
O51  C18  H9   SING  N  N  33  
O51  C19  H10  SING  N  N  34  
O51  C20  H11  SING  N  N  35  
O51  C20  H12  SING  N  N  36  
O51  C21  H13  SING  N  N  37  
O51  C21  H14  SING  N  N  38  
O51  C22  H15  SING  N  N  39  
O51  C22  H16  SING  N  N  40  
O51  N01  H17  SING  N  N  41  
O51  N01  H18  SING  N  N  42  
O51  N04  H20  SING  N  N  43  
O51  N11  H21  SING  N  N  44  
#   #
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
O51  SMILES            ACDLabs               12.01  "C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N"  
O51  InChI             InChI                 1.03   "InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1"  
O51  InChIKey          InChI                 1.03   DOOFADZXMRBBQU-JTQLQIEISA-N  
O51  SMILES_CANONICAL  CACTVS                3.385  "NCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2"  
O51  SMILES            CACTVS                3.385  "NCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2"  
O51  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1NC(=O)[C@H]2CCCN(C2)C(=O)NCCN)F)Cl"  
O51  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)NCCN)F)Cl"  
#   #
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
O51  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide"  
O51  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-~{N}1-(2-azanylethyl)-~{N}3-(4-chloranyl-3-fluoranyl-phenyl)piperidine-1,3-dicarboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O51  "Create component"  2019-06-11  RCSB  
O51  "Initial release"   2019-10-23  RCSB  
##
