data_6V2 # _chem_comp.id 6V2 _chem_comp.name "(2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2016-01-22 _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 521.631 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6V2 _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 4UFF _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 6V2 O3 O3 O 0 1 N N N 60.702 -10.834 164.384 -2.876 2.151 0.326 O3 6V2 1 6V2 S S S 0 1 N N N 59.763 -10.005 165.080 -3.674 1.159 0.957 S 6V2 2 6V2 O2 O2 O 0 1 N N N 58.649 -10.610 165.742 -4.270 1.396 2.225 O2 6V2 3 6V2 C20 C20 C 0 1 N N N 59.107 -8.790 163.952 -4.894 0.488 -0.205 C20 6V2 4 6V2 C21 C21 C 0 1 Y N N 58.014 -9.351 163.082 -5.978 1.508 -0.439 C21 6V2 5 6V2 C26 C26 C 0 1 Y N N 58.314 -10.200 162.031 -5.852 2.429 -1.462 C26 6V2 6 6V2 C25 C25 C 0 1 Y N N 57.307 -10.721 161.236 -6.847 3.365 -1.676 C25 6V2 7 6V2 C24 C24 C 0 1 Y N N 55.991 -10.399 161.485 -7.968 3.380 -0.868 C24 6V2 8 6V2 C23 C23 C 0 1 Y N N 55.682 -9.554 162.529 -8.095 2.458 0.155 C23 6V2 9 6V2 C22 C22 C 0 1 Y N N 56.688 -9.032 163.323 -7.102 1.520 0.366 C22 6V2 10 6V2 N4 N4 N 0 1 N N N 60.593 -9.202 166.215 -2.627 -0.096 1.227 N4 6V2 11 6V2 C12 C12 C 0 1 N N R 61.966 -8.718 166.109 -1.815 -0.621 0.126 C12 6V2 12 6V2 C13 C13 C 0 1 N N N 62.545 -8.532 167.520 -1.626 -2.129 0.306 C13 6V2 13 6V2 C14 C14 C 0 1 Y N N 63.918 -7.908 167.524 -2.958 -2.821 0.171 C14 6V2 14 6V2 C19 C19 C 0 1 Y N N 64.109 -6.621 167.998 -3.358 -3.318 -1.055 C19 6V2 15 6V2 C18 C18 C 0 1 Y N N 65.363 -6.037 167.976 -4.579 -3.953 -1.179 C18 6V2 16 6V2 C17 C17 C 0 1 Y N N 66.445 -6.736 167.487 -5.401 -4.091 -0.076 C17 6V2 17 6V2 C16 C16 C 0 1 Y N N 66.272 -8.021 167.024 -5.001 -3.595 1.150 C16 6V2 18 6V2 C15 C15 C 0 1 Y N N 65.017 -8.605 167.042 -3.778 -2.964 1.275 C15 6V2 19 6V2 C11 C11 C 0 1 N N N 61.850 -7.359 165.416 -0.469 0.057 0.127 C11 6V2 20 6V2 O1 O1 O 0 1 N N N 60.967 -6.586 165.750 -0.088 0.648 1.116 O1 6V2 21 6V2 N N N 0 1 N N N 62.746 -7.013 164.467 0.312 0.007 -0.970 N 6V2 22 6V2 C C C 0 1 N N N 63.823 -7.880 164.004 -0.183 -0.632 -2.193 C 6V2 23 6V2 C1 C1 C 0 1 N N N 62.662 -5.695 163.859 1.655 0.591 -0.941 C1 6V2 24 6V2 C2 C2 C 0 1 N N N 61.377 -5.542 163.066 2.647 -0.453 -0.497 C2 6V2 25 6V2 O O O 0 1 N N N 60.909 -6.478 162.423 2.269 -1.574 -0.230 O 6V2 26 6V2 N1 N1 N 0 1 N N N 60.794 -4.350 163.128 3.954 -0.140 -0.395 N1 6V2 27 6V2 C3 C3 C 0 1 N N N 59.526 -4.109 162.455 4.918 -1.155 0.037 C3 6V2 28 6V2 C4 C4 C 0 1 Y N N 58.350 -4.074 163.401 6.300 -0.555 0.067 C4 6V2 29 6V2 C9 C9 C 0 1 Y N N 57.855 -2.867 163.862 6.765 0.048 1.223 C9 6V2 30 6V2 C8 C8 C 0 1 Y N N 56.827 -2.824 164.785 8.029 0.600 1.256 C8 6V2 31 6V2 C7 C7 C 0 1 Y N N 56.255 -3.994 165.269 8.839 0.549 0.122 C7 6V2 32 6V2 C10 C10 C 0 1 N N N 55.160 -3.937 166.260 10.197 1.140 0.151 C10 6V2 33 6V2 N3 N3 N 0 1 N N N 54.817 -2.860 166.873 10.637 1.707 1.238 N3 6V2 34 6V2 N2 N2 N 0 1 N N N 54.488 -5.064 166.521 10.995 1.088 -0.971 N2 6V2 35 6V2 C6 C6 C 0 1 Y N N 56.742 -5.211 164.795 8.365 -0.059 -1.040 C6 6V2 36 6V2 C5 C5 C 0 1 Y N N 57.774 -5.244 163.873 7.101 -0.613 -1.059 C5 6V2 37 6V2 H201 H201 H 0 0 N N N 58.700 -7.950 164.534 -4.405 0.255 -1.151 H201 6V2 38 6V2 H202 H202 H 0 0 N N N 59.922 -8.429 163.308 -5.332 -0.419 0.211 H202 6V2 39 6V2 H4 H4 H 0 1 N N N 60.045 -8.388 166.410 -2.551 -0.482 2.113 H4 6V2 40 6V2 H26 H26 H 0 1 N N N 59.343 -10.459 161.829 -4.976 2.418 -2.094 H26 6V2 41 6V2 H22 H22 H 0 1 N N N 56.437 -8.370 164.138 -7.203 0.798 1.163 H22 6V2 42 6V2 H25 H25 H 0 1 N N N 57.554 -11.382 160.418 -6.748 4.085 -2.476 H25 6V2 43 6V2 H24 H24 H 0 1 N N N 55.206 -10.806 160.866 -8.745 4.111 -1.035 H24 6V2 44 6V2 H23 H23 H 0 1 N N N 54.652 -9.298 162.728 -8.970 2.470 0.787 H23 6V2 45 6V2 H12 H12 H 0 1 N N N 62.595 -9.402 165.520 -2.318 -0.428 -0.821 H12 6V2 46 6V2 H131 H131 H 0 0 N N N 61.866 -7.884 168.094 -0.943 -2.503 -0.456 H131 6V2 47 6V2 H132 H132 H 0 0 N N N 62.608 -9.518 168.004 -1.212 -2.328 1.295 H132 6V2 48 6V2 H19 H19 H 0 1 N N N 63.269 -6.066 168.390 -2.715 -3.210 -1.917 H19 6V2 49 6V2 H15 H15 H 0 1 N N N 64.892 -9.614 166.677 -3.464 -2.579 2.234 H15 6V2 50 6V2 H18 H18 H 0 1 N N N 65.494 -5.030 168.343 -4.891 -4.340 -2.138 H18 6V2 51 6V2 H17 H17 H 0 1 N N N 67.423 -6.279 167.467 -6.356 -4.587 -0.173 H17 6V2 52 6V2 H16 H16 H 0 1 N N N 67.118 -8.575 166.646 -5.644 -3.703 2.012 H16 6V2 53 6V2 HC1 HC1 H 0 1 N N N 64.406 -7.360 163.230 -0.774 0.085 -2.763 HC1 6V2 54 6V2 HC2 HC2 H 0 1 N N N 64.479 -8.133 164.850 0.661 -0.967 -2.795 HC2 6V2 55 6V2 HC3 HC3 H 0 1 N N N 63.396 -8.802 163.583 -0.804 -1.488 -1.929 HC3 6V2 56 6V2 H11C H11C H 0 0 N N N 62.689 -4.932 164.650 1.920 0.942 -1.938 H11C 6V2 57 6V2 H12C H12C H 0 0 N N N 63.520 -5.555 163.185 1.672 1.428 -0.244 H12C 6V2 58 6V2 H1 H1 H 0 1 N N N 61.230 -3.611 163.642 4.256 0.756 -0.608 H1 6V2 59 6V2 H31C H31C H 0 0 N N N 59.585 -3.142 161.934 4.653 -1.507 1.034 H31C 6V2 60 6V2 H32C H32C H 0 0 N N N 59.361 -4.912 161.721 4.901 -1.993 -0.660 H32C 6V2 61 6V2 H9 H9 H 0 1 N N N 58.279 -1.944 163.495 6.136 0.086 2.101 H9 6V2 62 6V2 H5 H5 H 0 1 N N N 58.137 -6.196 163.515 6.735 -1.088 -1.957 H5 6V2 63 6V2 H8 H8 H 0 1 N N N 56.464 -1.869 165.134 8.390 1.070 2.159 H8 6V2 64 6V2 H6 H6 H 0 1 N N N 56.311 -6.135 165.150 8.988 -0.101 -1.921 H6 6V2 65 6V2 H3 H3 H 0 1 N N N 54.052 -3.012 167.499 11.526 2.094 1.257 H3 6V2 66 6V2 H21N H21N H 0 0 N N N 53.737 -5.057 167.181 10.667 0.666 -1.780 H21N 6V2 67 6V2 H22N H22N H 0 0 N N N 54.737 -5.914 166.056 11.884 1.475 -0.951 H22N 6V2 68 # 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 6V2 O3 S DOUB N N 1 6V2 S O2 DOUB N N 2 6V2 S C20 SING N N 3 6V2 S N4 SING N N 4 6V2 C20 C21 SING N N 5 6V2 C21 C26 SING Y N 6 6V2 C21 C22 DOUB Y N 7 6V2 C26 C25 DOUB Y N 8 6V2 C25 C24 SING Y N 9 6V2 C24 C23 DOUB Y N 10 6V2 C23 C22 SING Y N 11 6V2 N4 C12 SING N N 12 6V2 C12 C13 SING N N 13 6V2 C12 C11 SING N N 14 6V2 C13 C14 SING N N 15 6V2 C14 C19 SING Y N 16 6V2 C14 C15 DOUB Y N 17 6V2 C19 C18 DOUB Y N 18 6V2 C18 C17 SING Y N 19 6V2 C17 C16 DOUB Y N 20 6V2 C16 C15 SING Y N 21 6V2 C11 O1 DOUB N N 22 6V2 C11 N SING N N 23 6V2 N C SING N N 24 6V2 N C1 SING N N 25 6V2 C1 C2 SING N N 26 6V2 C2 O DOUB N N 27 6V2 C2 N1 SING N N 28 6V2 N1 C3 SING N N 29 6V2 C3 C4 SING N N 30 6V2 C4 C9 SING Y N 31 6V2 C4 C5 DOUB Y N 32 6V2 C9 C8 DOUB Y N 33 6V2 C8 C7 SING Y N 34 6V2 C7 C10 SING N N 35 6V2 C7 C6 DOUB Y N 36 6V2 C10 N3 DOUB N N 37 6V2 C10 N2 SING N N 38 6V2 C6 C5 SING Y N 39 6V2 C20 H201 SING N N 40 6V2 C20 H202 SING N N 41 6V2 N4 H4 SING N N 42 6V2 C26 H26 SING N N 43 6V2 C22 H22 SING N N 44 6V2 C25 H25 SING N N 45 6V2 C24 H24 SING N N 46 6V2 C23 H23 SING N N 47 6V2 C12 H12 SING N N 48 6V2 C13 H131 SING N N 49 6V2 C13 H132 SING N N 50 6V2 C19 H19 SING N N 51 6V2 C15 H15 SING N N 52 6V2 C18 H18 SING N N 53 6V2 C17 H17 SING N N 54 6V2 C16 H16 SING N N 55 6V2 C HC1 SING N N 56 6V2 C HC2 SING N N 57 6V2 C HC3 SING N N 58 6V2 C1 H11C SING N N 59 6V2 C1 H12C SING N N 60 6V2 N1 H1 SING N N 61 6V2 C3 H31C SING N N 62 6V2 C3 H32C SING N N 63 6V2 C9 H9 SING N N 64 6V2 C5 H5 SING N N 65 6V2 C8 H8 SING N N 66 6V2 C6 H6 SING N N 67 6V2 N3 H3 SING N N 68 6V2 N2 H21N SING N N 69 6V2 N2 H22N SING N N 70 # 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 6V2 InChI InChI 1.03 "InChI=1S/C27H31N5O4S/c1-32(18-25(33)30-17-21-12-14-23(15-13-21)26(28)29)27(34)24(16-20-8-4-2-5-9-20)31-37(35,36)19-22-10-6-3-7-11-22/h2-15,24,31H,16-19H2,1H3,(H3,28,29)(H,30,33)/t24-/m1/s1" 6V2 InChIKey InChI 1.03 YUCRZSXJDNYWCT-XMMPIXPASA-N 6V2 SMILES_CANONICAL CACTVS 3.385 "CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3" 6V2 SMILES CACTVS 3.385 "CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3" 6V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc(cc1)CNC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)/N" 6V2 SMILES "OpenEye OEToolkits" 1.7.6 "CN(CC(=O)NCc1ccc(cc1)C(=N)N)C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3" # 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 6V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-N-methyl-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6V2 "Create component" 2015-03-16 EBI 6V2 "Initial release" 2016-01-27 RCSB #