data_6V8 # _chem_comp.id 6V8 _chem_comp.name "[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 B Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-01 _chem_comp.pdbx_modified_date 2016-08-12 _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 361.029 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6V8 _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 5LF7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6V8 N9 N1 N 0 1 N N N 62.013 205.076 44.657 0.572 -0.454 0.139 N9 6V8 1 6V8 C4 C1 C 0 1 Y N N 62.218 200.625 43.138 5.417 -0.391 -0.115 C4 6V8 2 6V8 C2 C2 C 0 1 Y N N 61.642 203.027 43.319 3.016 -0.391 0.011 C2 6V8 3 6V8 C6 C3 C 0 1 Y N N 59.870 201.363 43.104 4.217 1.688 -0.093 C6 6V8 4 6V8 C5 C4 C 0 1 Y N N 60.844 200.355 43.072 5.413 0.992 -0.140 C5 6V8 5 6V8 O19 O1 O 0 1 N N N 64.512 206.327 45.694 -1.618 0.986 0.221 O19 6V8 6 6V8 C18 C5 C 0 1 N N N 63.584 206.945 45.106 -1.839 -0.206 0.254 C18 6V8 7 6V8 N20 N2 N 0 1 N N N 63.799 208.091 44.435 -3.108 -0.654 0.325 N20 6V8 8 6V8 C21 C6 C 0 1 N N R 65.104 208.734 44.369 -4.220 0.299 0.362 C21 6V8 9 6V8 B26 B1 B 0 1 N N N 64.978 210.066 45.288 -4.795 0.374 1.821 B26 6V8 10 6V8 O28 O2 O 0 1 N N N 64.374 209.787 46.695 -5.280 1.608 2.330 O28 6V8 11 6V8 O27 O3 O 0 1 N N N 63.909 210.947 44.621 -4.831 -0.791 2.632 O27 6V8 12 6V8 C22 C7 C 0 1 N N N 65.493 209.066 42.924 -5.320 -0.163 -0.596 C22 6V8 13 6V8 C23 C8 C 0 1 N N N 65.816 207.851 42.035 -4.790 -0.135 -2.031 C23 6V8 14 6V8 C25 C9 C 0 1 N N N 66.853 206.867 42.568 -5.836 -0.737 -2.972 C25 6V8 15 6V8 C24 C10 C 0 1 N N N 66.336 208.265 40.685 -4.506 1.311 -2.442 C24 6V8 16 6V8 C10 C11 C 0 1 N N N 62.118 206.461 45.076 -0.695 -1.186 0.215 C10 6V8 17 6V8 C7 C12 C 0 1 N N N 61.738 204.530 43.436 1.738 -1.129 0.088 C7 6V8 18 6V8 O8 O4 O 0 1 N N N 61.377 205.085 42.418 1.738 -2.344 0.105 O8 6V8 19 6V8 C3 C13 C 0 1 Y N N 62.694 201.936 43.251 4.227 -1.087 -0.042 C3 6V8 20 6V8 CL3 CL1 CL 0 0 N N N 64.496 202.010 43.301 4.233 -2.823 -0.018 CL3 6V8 21 6V8 CL6 CL2 CL 0 0 N N N 58.105 200.994 42.972 4.223 3.424 -0.119 CL6 6V8 22 6V8 C1 C14 C 0 1 Y N N 60.271 202.663 43.248 3.020 1.005 -0.010 C1 6V8 23 6V8 H1 H1 H 0 1 N N N 62.168 204.409 45.385 0.572 0.516 0.121 H1 6V8 24 6V8 H2 H2 H 0 1 N N N 62.922 199.807 43.101 6.353 -0.928 -0.156 H2 6V8 25 6V8 H3 H3 H 0 1 N N N 60.522 199.327 42.993 6.347 1.531 -0.196 H3 6V8 26 6V8 H4 H4 H 0 1 N N N 63.030 208.520 43.961 -3.284 -1.607 0.351 H4 6V8 27 6V8 H5 H5 H 0 1 N N N 65.873 208.084 44.812 -3.865 1.284 0.060 H5 6V8 28 6V8 H6 H6 H 0 1 N N N 64.325 210.599 47.186 -5.285 2.326 1.683 H6 6V8 29 6V8 H7 H7 H 0 1 N N N 63.797 211.745 45.124 -4.480 -1.582 2.199 H7 6V8 30 6V8 H8 H8 H 0 1 N N N 66.382 209.713 42.951 -5.622 -1.179 -0.340 H8 6V8 31 6V8 H9 H9 H 0 1 N N N 64.656 209.612 42.463 -6.178 0.503 -0.512 H9 6V8 32 6V8 H10 H10 H 0 1 N N N 64.879 207.296 41.881 -3.870 -0.717 -2.091 H10 6V8 33 6V8 H11 H11 H 0 1 N N N 66.545 206.512 43.563 -6.756 -0.155 -2.913 H11 6V8 34 6V8 H12 H12 H 0 1 N N N 66.933 206.011 41.882 -5.458 -0.717 -3.995 H12 6V8 35 6V8 H13 H13 H 0 1 N N N 67.829 207.368 42.644 -6.038 -1.767 -2.680 H13 6V8 36 6V8 H14 H14 H 0 1 N N N 65.639 208.982 40.227 -5.403 1.914 -2.292 H14 6V8 37 6V8 H15 H15 H 0 1 N N N 67.323 208.736 40.801 -3.695 1.709 -1.833 H15 6V8 38 6V8 H16 H16 H 0 1 N N N 66.426 207.379 40.040 -4.220 1.341 -3.493 H16 6V8 39 6V8 H17 H17 H 0 1 N N N 61.551 207.089 44.373 -0.796 -1.828 -0.660 H17 6V8 40 6V8 H18 H18 H 0 1 N N N 61.690 206.561 46.084 -0.708 -1.796 1.118 H18 6V8 41 6V8 H19 H19 H 0 1 N N N 59.521 203.437 43.310 2.088 1.549 0.027 H19 6V8 42 # 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 6V8 C24 C23 SING N N 1 6V8 C23 C25 SING N N 2 6V8 C23 C22 SING N N 3 6V8 O8 C7 DOUB N N 4 6V8 C22 C21 SING N N 5 6V8 CL6 C6 SING N N 6 6V8 C5 C6 DOUB Y N 7 6V8 C5 C4 SING Y N 8 6V8 C6 C1 SING Y N 9 6V8 C4 C3 DOUB Y N 10 6V8 C1 C2 DOUB Y N 11 6V8 C3 CL3 SING N N 12 6V8 C3 C2 SING Y N 13 6V8 C2 C7 SING N N 14 6V8 C7 N9 SING N N 15 6V8 C21 N20 SING N N 16 6V8 C21 B26 SING N N 17 6V8 N20 C18 SING N N 18 6V8 O27 B26 SING N N 19 6V8 N9 C10 SING N N 20 6V8 C10 C18 SING N N 21 6V8 C18 O19 DOUB N N 22 6V8 B26 O28 SING N N 23 6V8 N9 H1 SING N N 24 6V8 C4 H2 SING N N 25 6V8 C5 H3 SING N N 26 6V8 N20 H4 SING N N 27 6V8 C21 H5 SING N N 28 6V8 O28 H6 SING N N 29 6V8 O27 H7 SING N N 30 6V8 C22 H8 SING N N 31 6V8 C22 H9 SING N N 32 6V8 C23 H10 SING N N 33 6V8 C25 H11 SING N N 34 6V8 C25 H12 SING N N 35 6V8 C25 H13 SING N N 36 6V8 C24 H14 SING N N 37 6V8 C24 H15 SING N N 38 6V8 C24 H16 SING N N 39 6V8 C10 H17 SING N N 40 6V8 C10 H18 SING N N 41 6V8 C1 H19 SING N N 42 # 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 6V8 InChI InChI 1.03 "InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1" 6V8 InChIKey InChI 1.03 MXAYKZJJDUDWDS-LBPRGKRZSA-N 6V8 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O" 6V8 SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O" 6V8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "B([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O" 6V8 SMILES "OpenEye OEToolkits" 2.0.5 "B(C(CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O" # 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 6V8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic 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 6V8 "Create component" 2016-07-01 EBI 6V8 "Initial release" 2016-08-17 RCSB #