data_MVY
#

_chem_comp.id                                   MVY
_chem_comp.name                                 "methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 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                       314.740
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MVY
_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       6ONE
_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
MVY  C11  C1   C   0  1  Y  N  N  -5.919  15.939  -16.190  -2.686  -0.678   0.466  C11  MVY   1  
MVY  C12  C2   C   0  1  Y  N  N  -6.516  15.650  -17.402  -4.045  -0.548   0.245  C12  MVY   2  
MVY  C14  C3   C   0  1  Y  N  N  -5.836  15.357  -18.594  -4.576   0.686  -0.097  C14  MVY   3  
MVY  C16  C4   C   0  1  Y  N  N  -4.443  15.351  -18.566  -3.750   1.788  -0.217  C16  MVY   4  
MVY  C17  C5   C   0  1  Y  N  N  -3.753  15.646  -17.330  -2.392   1.662   0.002  C17  MVY   5  
MVY  C18  C6   C   0  1  N  N  N  -2.958  18.224  -12.064   2.127  -2.309  -0.095  C18  MVY   6  
MVY  C19  C7   C   0  1  N  N  N  -1.696  18.517  -11.218   3.642  -2.421   0.087  C19  MVY   7  
MVY  C20  C8   C   0  1  N  N  N  -1.201  17.225  -10.466   4.336  -1.357  -0.769  C20  MVY   8  
MVY  C01  C9   C   0  1  N  N  N  -4.715  16.824   -8.240   6.742   1.922   0.368  C01  MVY   9  
MVY  C03  C10  C   0  1  N  N  N  -2.471  15.828   -8.696   4.595   0.975  -0.070  C03  MVY  10  
MVY  C05  C11  C   0  1  N  N  N  -3.259  15.885  -11.172   2.327   0.151  -0.481  C05  MVY  11  
MVY  C06  C12  C   0  1  N  N  S  -2.989  16.712  -12.466   1.656  -0.929   0.372  C06  MVY  12  
MVY  C07  C13  C   0  1  N  N  N  -4.029  16.399  -13.597   0.159  -0.832   0.222  C07  MVY  13  
MVY  C10  C14  C   0  1  Y  N  N  -4.438  15.935  -16.147  -1.855   0.428   0.346  C10  MVY  14  
MVY  F13  F1   F   0  1  N  N  N  -7.941  15.665  -17.387  -4.854  -1.624   0.362  F13  MVY  15  
MVY  N04  N1   N   0  1  N  N  N  -2.317  16.308  -10.041   3.783  -0.040  -0.427  N04  MVY  16  
MVY  N09  N2   N   0  1  N  N  N  -3.624  16.224  -14.960  -0.481   0.301   0.575  N09  MVY  17  
MVY  O02  O1   O   0  1  N  N  N  -3.424  16.317   -7.787   5.928   0.786  -0.025  O02  MVY  18  
MVY  O08  O2   O   0  1  N  N  N  -5.216  16.307  -13.267  -0.469  -1.772  -0.215  O08  MVY  19  
MVY  O21  O3   O   0  1  N  N  N  -1.720  14.946   -8.262   4.126   2.059   0.211  O21  MVY  20  
MVY  CL1  CL1  CL  0  0  N  N  N  -6.624  14.975  -20.191  -6.282   0.847  -0.375  CL1  MVY  21  
MVY  H1   H1   H   0  1  N  N  N  -6.507  16.159  -15.311  -2.271  -1.638   0.737  H1   MVY  22  
MVY  H2   H2   H   0  1  N  N  N  -3.882  15.127  -19.462  -4.167   2.748  -0.484  H2   MVY  23  
MVY  H3   H3   H   0  1  N  N  N  -2.673  15.643  -17.321  -1.747   2.524  -0.092  H3   MVY  24  
MVY  H4   H4   H   0  1  N  N  N  -2.940  18.843  -12.973   1.877  -2.440  -1.148  H4   MVY  25  
MVY  H5   H5   H   0  1  N  N  N  -3.856  18.464  -11.475   1.632  -3.080   0.495  H5   MVY  26  
MVY  H6   H6   H   0  1  N  N  N  -0.895  18.875  -11.881   3.895  -2.265   1.136  H6   MVY  27  
MVY  H7   H7   H   0  1  N  N  N  -1.934  19.294  -10.477   3.974  -3.411  -0.224  H7   MVY  28  
MVY  H8   H8   H   0  1  N  N  N  -0.530  16.668  -11.137   5.407  -1.367  -0.568  H8   MVY  29  
MVY  H9   H9   H   0  1  N  N  N  -0.646  17.536   -9.569   4.158  -1.565  -1.824  H9   MVY  30  
MVY  H10  H10  H   0  1  N  N  N  -5.305  17.155   -7.372   7.793   1.635   0.363  H10  MVY  31  
MVY  H11  H11  H   0  1  N  N  N  -4.557  17.673   -8.921   6.585   2.741  -0.335  H11  MVY  32  
MVY  H12  H12  H   0  1  N  N  N  -5.257  16.026   -8.769   6.457   2.244   1.370  H12  MVY  33  
MVY  H13  H13  H   0  1  N  N  N  -4.299  16.047  -10.853   1.986   0.067  -1.513  H13  MVY  34  
MVY  H14  H14  H   0  1  N  N  N  -3.104  14.818  -11.389   2.073   1.137  -0.092  H14  MVY  35  
MVY  H15  H15  H   0  1  N  N  N  -1.991  16.441  -12.840   1.927  -0.788   1.418  H15  MVY  36  
MVY  H16  H16  H   0  1  N  N  N  -2.642  16.312  -15.128   0.012   1.028   0.987  H16  MVY  37  
#   #
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
MVY  CL1  C14  SING  N  N   1  
MVY  C14  C16  DOUB  Y  N   2  
MVY  C14  C12  SING  Y  N   3  
MVY  C16  C17  SING  Y  N   4  
MVY  C12  F13  SING  N  N   5  
MVY  C12  C11  DOUB  Y  N   6  
MVY  C17  C10  DOUB  Y  N   7  
MVY  C11  C10  SING  Y  N   8  
MVY  C10  N09  SING  N  N   9  
MVY  N09  C07  SING  N  N  10  
MVY  C07  O08  DOUB  N  N  11  
MVY  C07  C06  SING  N  N  12  
MVY  C06  C18  SING  N  N  13  
MVY  C06  C05  SING  N  N  14  
MVY  C18  C19  SING  N  N  15  
MVY  C19  C20  SING  N  N  16  
MVY  C05  N04  SING  N  N  17  
MVY  C20  N04  SING  N  N  18  
MVY  N04  C03  SING  N  N  19  
MVY  C03  O21  DOUB  N  N  20  
MVY  C03  O02  SING  N  N  21  
MVY  C01  O02  SING  N  N  22  
MVY  C11  H1   SING  N  N  23  
MVY  C16  H2   SING  N  N  24  
MVY  C17  H3   SING  N  N  25  
MVY  C18  H4   SING  N  N  26  
MVY  C18  H5   SING  N  N  27  
MVY  C19  H6   SING  N  N  28  
MVY  C19  H7   SING  N  N  29  
MVY  C20  H8   SING  N  N  30  
MVY  C20  H9   SING  N  N  31  
MVY  C01  H10  SING  N  N  32  
MVY  C01  H11  SING  N  N  33  
MVY  C01  H12  SING  N  N  34  
MVY  C05  H13  SING  N  N  35  
MVY  C05  H14  SING  N  N  36  
MVY  C06  H15  SING  N  N  37  
MVY  N09  H16  SING  N  N  38  
#   #
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
MVY  SMILES            ACDLabs               12.01  "c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O"  
MVY  InChI             InChI                 1.03   "InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1"  
MVY  InChIKey          InChI                 1.03   IVLMMHCXKNWWBK-VIFPVBQESA-N  
MVY  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2"  
MVY  SMILES            CACTVS                3.385  "COC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2"  
MVY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl"  
MVY  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=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
MVY  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate"  
MVY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl (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
MVY  "Create component"  2019-04-22  RCSB  
MVY  "Modify name"       2019-06-12  RCSB  
MVY  "Initial release"   2019-10-23  RCSB  
##
