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 ##