data_MW4
#

_chem_comp.id                                   MW4
_chem_comp.name                                 "ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 Cl F N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-22
_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                       328.766
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MW4
_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       6ONF
_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
MW4  C12  C1   C   0  1  Y  N  N  -5.888  15.945  -16.054  -3.059  -0.644   0.489  C12  MW4   1  
MW4  C17  C2   C   0  1  Y  N  N  -4.401  15.390  -18.433  -4.051   1.843  -0.226  C17  MW4   2  
MW4  C18  C3   C   0  1  Y  N  N  -3.723  15.655  -17.205  -2.698   1.682  -0.000  C18  MW4   3  
MW4  C19  C4   C   0  1  N  N  N  -2.679  17.989  -12.100   1.697  -2.424  -0.100  C19  MW4   4  
MW4  C20  C5   C   0  1  N  N  N  -1.473  18.068  -11.133   3.210  -2.581   0.071  C20  MW4   5  
MW4  C21  C6   C   0  1  N  N  N  -1.555  16.982  -10.006   3.928  -1.545  -0.800  C21  MW4   6  
MW4  C01  C7   C   0  1  N  N  N  -5.586  15.406   -6.356   7.905   1.221   0.275  C01  MW4   7  
MW4  C02  C8   C   0  1  N  N  N  -5.725  16.710   -7.212   6.442   1.668   0.291  C02  MW4   8  
MW4  C04  C9   C   0  1  N  N  N  -3.605  16.617   -8.542   4.264   0.783  -0.121  C04  MW4   9  
MW4  C06  C10  C   0  1  N  N  N  -3.607  15.918  -10.971   1.968   0.026  -0.507  C06  MW4  10  
MW4  C07  C11  C   0  1  N  N  S  -3.077  16.519  -12.333   1.272  -1.028   0.361  C07  MW4  11  
MW4  C08  C12  C   0  1  N  N  N  -4.107  16.366  -13.492  -0.222  -0.886   0.223  C08  MW4  12  
MW4  C11  C13  C   0  1  Y  N  N  -4.429  15.949  -16.029  -2.196   0.436   0.353  C11  MW4  13  
MW4  C13  C14  C   0  1  Y  N  N  -6.500  15.685  -17.265  -4.414  -0.477   0.268  C13  MW4  14  
MW4  C15  C15  C   0  1  Y  N  N  -5.791  15.410  -18.452  -4.910   0.767  -0.089  C15  MW4  15  
MW4  F14  F1   F   0  1  N  N  N  -7.908  15.705  -17.276  -5.254  -1.527   0.400  F14  MW4  16  
MW4  N05  N1   N   0  1  N  N  N  -2.933  16.496   -9.785   3.418  -0.209  -0.463  N05  MW4  17  
MW4  N10  N2   N   0  1  N  N  N  -3.655  16.166  -14.834  -0.824   0.269   0.571  N10  MW4  18  
MW4  O03  O1   O   0  1  N  N  N  -5.021  16.596   -8.497   5.590   0.554  -0.086  O03  MW4  19  
MW4  O09  O2   O   0  1  N  N  N  -5.313  16.411  -13.213  -0.882  -1.810  -0.202  O09  MW4  20  
MW4  O22  O3   O   0  1  N  N  N  -2.964  16.740   -7.489   3.830   1.884   0.155  O22  MW4  21  
MW4  CL1  CL1  CL  0  0  N  N  N  -6.581  15.088  -19.960  -6.610   0.974  -0.373  CL1  MW4  22  
MW4  H1   H1   H   0  1  N  N  N  -6.466  16.137  -15.162  -2.671  -1.614   0.764  H1   MW4  23  
MW4  H2   H2   H   0  1  N  N  N  -3.843  15.177  -19.333  -4.440   2.812  -0.500  H2   MW4  24  
MW4  H3   H3   H   0  1  N  N  N  -2.644  15.629  -17.181  -2.029   2.524  -0.100  H3   MW4  25  
MW4  H4   H4   H   0  1  N  N  N  -2.405  18.448  -13.061   1.434  -2.556  -1.149  H4   MW4  26  
MW4  H5   H5   H   0  1  N  N  N  -3.531  18.532  -11.664   1.184  -3.176   0.500  H5   MW4  27  
MW4  H6   H6   H   0  1  N  N  N  -0.547  17.916  -11.707   3.476  -2.424   1.117  H6   MW4  28  
MW4  H7   H7   H   0  1  N  N  N  -1.456  19.064  -10.666   3.509  -3.583  -0.235  H7   MW4  29  
MW4  H8   H8   H   0  1  N  N  N  -0.922  16.129  -10.292   5.000  -1.586  -0.607  H8   MW4  30  
MW4  H9   H9   H   0  1  N  N  N  -1.181  17.418   -9.068   3.735  -1.755  -1.852  H9   MW4  31  
MW4  H10  H10  H   0  1  N  N  N  -6.125  15.532   -5.405   8.544   2.057   0.558  H10  MW4  32  
MW4  H11  H11  H   0  1  N  N  N  -6.013  14.557   -6.910   8.042   0.403   0.983  H11  MW4  33  
MW4  H12  H12  H   0  1  N  N  N  -4.522  15.213   -6.152   8.170   0.883  -0.726  H12  MW4  34  
MW4  H13  H13  H   0  1  N  N  N  -5.301  17.554   -6.647   6.176   2.007   1.292  H13  MW4  35  
MW4  H14  H14  H   0  1  N  N  N  -6.792  16.897   -7.406   6.304   2.486  -0.417  H14  MW4  36  
MW4  H15  H15  H   0  1  N  N  N  -4.686  16.119  -10.895   1.616  -0.057  -1.535  H15  MW4  37  
MW4  H16  H16  H   0  1  N  N  N  -3.436  14.831  -10.977   1.747   1.022  -0.123  H16  MW4  38  
MW4  H17  H17  H   0  1  N  N  N  -2.171  15.961  -12.612   1.557  -0.886   1.403  H17  MW4  39  
MW4  H18  H18  H   0  1  N  N  N  -2.663  16.179  -14.960  -0.306   0.984   0.973  H18  MW4  40  
#   #
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
MW4  CL1  C15  SING  N  N   1  
MW4  C15  C17  DOUB  Y  N   2  
MW4  C15  C13  SING  Y  N   3  
MW4  C17  C18  SING  Y  N   4  
MW4  F14  C13  SING  N  N   5  
MW4  C13  C12  DOUB  Y  N   6  
MW4  C18  C11  DOUB  Y  N   7  
MW4  C12  C11  SING  Y  N   8  
MW4  C11  N10  SING  N  N   9  
MW4  N10  C08  SING  N  N  10  
MW4  C08  O09  DOUB  N  N  11  
MW4  C08  C07  SING  N  N  12  
MW4  C07  C19  SING  N  N  13  
MW4  C07  C06  SING  N  N  14  
MW4  C19  C20  SING  N  N  15  
MW4  C20  C21  SING  N  N  16  
MW4  C06  N05  SING  N  N  17  
MW4  C21  N05  SING  N  N  18  
MW4  N05  C04  SING  N  N  19  
MW4  C04  O03  SING  N  N  20  
MW4  C04  O22  DOUB  N  N  21  
MW4  O03  C02  SING  N  N  22  
MW4  C02  C01  SING  N  N  23  
MW4  C12  H1   SING  N  N  24  
MW4  C17  H2   SING  N  N  25  
MW4  C18  H3   SING  N  N  26  
MW4  C19  H4   SING  N  N  27  
MW4  C19  H5   SING  N  N  28  
MW4  C20  H6   SING  N  N  29  
MW4  C20  H7   SING  N  N  30  
MW4  C21  H8   SING  N  N  31  
MW4  C21  H9   SING  N  N  32  
MW4  C01  H10  SING  N  N  33  
MW4  C01  H11  SING  N  N  34  
MW4  C01  H12  SING  N  N  35  
MW4  C02  H13  SING  N  N  36  
MW4  C02  H14  SING  N  N  37  
MW4  C06  H15  SING  N  N  38  
MW4  C06  H16  SING  N  N  39  
MW4  C07  H17  SING  N  N  40  
MW4  N10  H18  SING  N  N  41  
#   #
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
MW4  SMILES            ACDLabs               12.01  "c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O"  
MW4  InChI             InChI                 1.03   "InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1"  
MW4  InChIKey          InChI                 1.03   WBCXRKGXRIKPBA-JTQLQIEISA-N  
MW4  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2"  
MW4  SMILES            CACTVS                3.385  "CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2"  
MW4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl"  
MW4  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)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
MW4  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate"  
MW4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "ethyl (3~{S})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]piperidine-1-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MW4  "Create component"  2019-04-22  RCSB  
MW4  "Modify name"       2019-06-12  RCSB  
MW4  "Initial release"   2019-10-23  RCSB  
##
