data_3VK # _chem_comp.id 3VK _chem_comp.name "N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 Cl2 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-14 _chem_comp.pdbx_modified_date 2015-01-09 _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 537.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VK _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 4WX6 _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 3VK C1 C1 C 0 1 Y N N 37.156 42.786 12.471 -4.766 3.530 0.091 C1 3VK 1 3VK C2 C2 C 0 1 Y N N 37.716 43.429 13.565 -4.526 2.959 -1.146 C2 3VK 2 3VK C3 C3 C 0 1 Y N N 38.900 42.954 14.161 -4.562 1.583 -1.291 C3 3VK 3 3VK C14 C4 C 0 1 N N S 39.482 39.277 17.263 -1.274 -1.954 0.012 C14 3VK 4 3VK C15 C5 C 0 1 N N N 38.254 39.875 17.897 -0.078 -1.378 -0.702 C15 3VK 5 3VK C18 C6 C 0 1 N N N 40.586 38.997 18.352 -1.299 -3.472 -0.178 C18 3VK 6 3VK C19 C7 C 0 1 N N N 40.255 37.908 19.442 -2.465 -4.065 0.615 C19 3VK 7 3VK C20 C8 C 0 1 N N N 41.930 38.498 17.716 -1.474 -3.797 -1.663 C20 3VK 8 3VK C21 C9 C 0 1 N N N 40.788 40.379 19.070 0.016 -4.071 0.323 C21 3VK 9 3VK C22 C10 C 0 1 N N N 36.339 39.502 19.266 2.258 -0.686 -0.735 C22 3VK 10 3VK C23 C11 C 0 1 N N N 35.955 38.459 20.264 3.472 -0.792 0.151 C23 3VK 11 3VK C25 C12 C 0 1 N N N 35.016 37.985 22.503 5.823 -0.354 0.620 C25 3VK 12 3VK C27 C13 C 0 1 N N N 33.487 38.127 22.554 7.009 0.337 -0.055 C27 3VK 13 3VK C28 C14 C 0 1 N N N 32.905 39.542 22.770 8.242 0.230 0.845 C28 3VK 14 3VK C30 C15 C 0 1 N N N 33.968 39.794 25.207 10.969 0.803 1.264 C30 3VK 15 3VK C4 C16 C 0 1 Y N N 39.534 41.796 13.664 -4.838 0.780 -0.201 C4 3VK 16 3VK C5 C17 C 0 1 Y N N 38.955 41.149 12.580 -5.078 1.350 1.035 C5 3VK 17 3VK C6 C18 C 0 1 Y N N 37.796 41.655 12.005 -5.036 2.725 1.183 C6 3VK 18 3VK CL7 CL1 CL 0 0 N N N 37.102 40.847 10.671 -5.337 3.441 2.735 CL7 3VK 19 3VK CL8 CL2 CL 0 0 N N N 36.889 44.855 14.132 -4.180 3.967 -2.516 CL8 3VK 20 3VK C9 C19 C 0 1 N N S 40.801 41.188 14.291 -4.878 -0.718 -0.360 C9 3VK 21 3VK C10 C20 C 0 1 N N N 40.261 40.038 15.108 -3.617 -1.317 0.209 C10 3VK 22 3VK N11 N1 N 0 1 N N N 41.765 40.670 13.310 -6.042 -1.256 0.357 N11 3VK 23 3VK O12 O1 O 0 1 N N N 40.045 38.939 14.599 -3.609 -1.750 1.342 O12 3VK 24 3VK N13 N2 N 0 1 N N N 39.995 40.322 16.405 -2.499 -1.372 -0.541 N13 3VK 25 3VK N16 N3 N 0 1 N N N 37.506 39.003 18.575 1.122 -1.347 -0.089 N16 3VK 26 3VK O17 O2 O 0 1 N N N 38.020 41.094 17.816 -0.195 -0.943 -1.828 O17 3VK 27 3VK N24 N4 N 0 1 N N N 35.474 38.907 21.466 4.643 -0.251 -0.242 N24 3VK 28 3VK O26 O3 O 0 1 N N N 36.089 37.291 19.887 3.396 -1.364 1.218 O26 3VK 29 3VK S29 S1 S 0 1 N N N 32.357 39.887 24.386 9.648 1.049 0.045 S29 3VK 30 3VK O31 O4 O 0 1 N N N 31.543 38.702 24.721 9.981 0.329 -1.135 O31 3VK 31 3VK O32 O5 O 0 1 N N N 31.845 41.253 24.576 9.370 2.440 -0.046 O32 3VK 32 3VK C33 C21 C 0 1 N N N 43.173 40.699 13.736 -6.489 -2.522 -0.240 C33 3VK 33 3VK C34 C22 C 0 1 N N N 44.061 40.631 12.457 -7.752 -3.005 0.475 C34 3VK 34 3VK H1 H1 H 0 1 N N N 36.256 43.155 12.003 -4.737 4.604 0.204 H1 3VK 35 3VK H2 H2 H 0 1 N N N 39.325 43.479 15.003 -4.375 1.137 -2.257 H2 3VK 36 3VK H3 H3 H 0 1 N N N 39.244 38.357 16.709 -1.209 -1.722 1.075 H3 3VK 37 3VK H4 H4 H 0 1 N N N 41.104 37.812 20.135 -3.402 -3.639 0.257 H4 3VK 38 3VK H5 H5 H 0 1 N N N 39.357 38.210 20.001 -2.484 -5.147 0.479 H5 3VK 39 3VK H6 H6 H 0 1 N N N 40.072 36.941 18.950 -2.341 -3.834 1.672 H6 3VK 40 3VK H7 H7 H 0 1 N N N 42.668 38.316 18.512 -0.644 -3.374 -2.228 H7 3VK 41 3VK H8 H8 H 0 1 N N N 41.750 37.564 17.163 -1.493 -4.878 -1.799 H8 3VK 42 3VK H9 H9 H 0 1 N N N 42.316 39.263 17.026 -2.412 -3.370 -2.020 H9 3VK 43 3VK H10 H10 H 0 1 N N N 41.551 40.277 19.856 0.095 -3.923 1.400 H10 3VK 44 3VK H11 H11 H 0 1 N N N 41.117 41.129 18.336 0.038 -5.138 0.100 H11 3VK 45 3VK H12 H12 H 0 1 N N N 39.838 40.700 19.522 0.852 -3.579 -0.174 H12 3VK 46 3VK H13 H13 H 0 1 N N N 36.576 40.447 19.777 2.020 0.365 -0.901 H13 3VK 47 3VK H14 H14 H 0 1 N N N 35.517 39.666 18.553 2.463 -1.167 -1.691 H14 3VK 48 3VK H15 H15 H 0 1 N N N 35.295 36.952 22.246 6.061 -1.404 0.786 H15 3VK 49 3VK H16 H16 H 0 1 N N N 35.457 38.253 23.474 5.618 0.128 1.576 H16 3VK 50 3VK H17 H17 H 0 1 N N N 33.090 37.750 21.600 7.214 -0.144 -1.011 H17 3VK 51 3VK H18 H18 H 0 1 N N N 33.125 37.494 23.377 6.771 1.388 -0.221 H18 3VK 52 3VK H19 H19 H 0 1 N N N 33.686 40.273 22.514 8.037 0.711 1.801 H19 3VK 53 3VK H20 H20 H 0 1 N N N 32.050 39.665 22.089 8.480 -0.821 1.011 H20 3VK 54 3VK H21 H21 H 0 1 N N N 33.844 39.989 26.282 11.127 -0.265 1.417 H21 3VK 55 3VK H22 H22 H 0 1 N N N 34.395 38.790 25.064 11.890 1.257 0.899 H22 3VK 56 3VK H23 H23 H 0 1 N N N 34.644 40.546 24.774 10.684 1.267 2.207 H23 3VK 57 3VK H24 H24 H 0 1 N N N 39.406 40.251 12.184 -5.295 0.722 1.887 H24 3VK 58 3VK H25 H25 H 0 1 N N N 41.279 41.927 14.951 -4.954 -0.969 -1.418 H25 3VK 59 3VK H26 H26 H 0 1 N N N 41.683 41.218 12.477 -6.793 -0.583 0.382 H26 3VK 60 3VK H28 H28 H 0 1 N N N 40.151 41.242 16.765 -2.506 -1.026 -1.447 H28 3VK 61 3VK H29 H29 H 0 1 N N N 37.746 38.033 18.604 1.234 -1.763 0.780 H29 3VK 62 3VK H30 H30 H 0 1 N N N 35.435 39.891 21.638 4.704 0.207 -1.095 H30 3VK 63 3VK H31 H31 H 0 1 N N N 43.385 39.836 14.385 -6.706 -2.369 -1.297 H31 3VK 64 3VK H32 H32 H 0 1 N N N 43.378 41.630 14.285 -5.703 -3.270 -0.135 H32 3VK 65 3VK H33 H33 H 0 1 N N N 45.122 40.651 12.745 -8.083 -3.944 0.033 H33 3VK 66 3VK H34 H34 H 0 1 N N N 43.847 39.700 11.911 -7.535 -3.158 1.532 H34 3VK 67 3VK H35 H35 H 0 1 N N N 43.840 41.494 11.811 -8.538 -2.257 0.370 H35 3VK 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 3VK CL7 C6 SING N N 1 3VK C6 C1 DOUB Y N 2 3VK C6 C5 SING Y N 3 3VK C34 C33 SING N N 4 3VK C1 C2 SING Y N 5 3VK C5 C4 DOUB Y N 6 3VK N11 C33 SING N N 7 3VK N11 C9 SING N N 8 3VK C2 CL8 SING N N 9 3VK C2 C3 DOUB Y N 10 3VK C4 C3 SING Y N 11 3VK C4 C9 SING N N 12 3VK C9 C10 SING N N 13 3VK O12 C10 DOUB N N 14 3VK C10 N13 SING N N 15 3VK N13 C14 SING N N 16 3VK C14 C15 SING N N 17 3VK C14 C18 SING N N 18 3VK C20 C18 SING N N 19 3VK O17 C15 DOUB N N 20 3VK C15 N16 SING N N 21 3VK C18 C21 SING N N 22 3VK C18 C19 SING N N 23 3VK N16 C22 SING N N 24 3VK C22 C23 SING N N 25 3VK O26 C23 DOUB N N 26 3VK C23 N24 SING N N 27 3VK N24 C25 SING N N 28 3VK C25 C27 SING N N 29 3VK C27 C28 SING N N 30 3VK C28 S29 SING N N 31 3VK S29 O32 DOUB N N 32 3VK S29 O31 DOUB N N 33 3VK S29 C30 SING N N 34 3VK C1 H1 SING N N 35 3VK C3 H2 SING N N 36 3VK C14 H3 SING N N 37 3VK C19 H4 SING N N 38 3VK C19 H5 SING N N 39 3VK C19 H6 SING N N 40 3VK C20 H7 SING N N 41 3VK C20 H8 SING N N 42 3VK C20 H9 SING N N 43 3VK C21 H10 SING N N 44 3VK C21 H11 SING N N 45 3VK C21 H12 SING N N 46 3VK C22 H13 SING N N 47 3VK C22 H14 SING N N 48 3VK C25 H15 SING N N 49 3VK C25 H16 SING N N 50 3VK C27 H17 SING N N 51 3VK C27 H18 SING N N 52 3VK C28 H19 SING N N 53 3VK C28 H20 SING N N 54 3VK C30 H21 SING N N 55 3VK C30 H22 SING N N 56 3VK C30 H23 SING N N 57 3VK C5 H24 SING N N 58 3VK C9 H25 SING N N 59 3VK N11 H26 SING N N 60 3VK N13 H28 SING N N 61 3VK N16 H29 SING N N 62 3VK N24 H30 SING N N 63 3VK C33 H31 SING N N 64 3VK C33 H32 SING N N 65 3VK C34 H33 SING N N 66 3VK C34 H34 SING N N 67 3VK C34 H35 SING N N 68 # 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 3VK SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC" 3VK InChI InChI 1.03 "InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1" 3VK InChIKey InChI 1.03 ZSBXAULTZFUUMY-RBUKOAKNSA-N 3VK SMILES_CANONICAL CACTVS 3.385 "CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1" 3VK SMILES CACTVS 3.385 "CCN[CH](C(=O)N[CH](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1" 3VK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN[C@@H](c1cc(cc(c1)Cl)Cl)C(=O)N[C@H](C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C" 3VK SMILES "OpenEye OEToolkits" 1.9.2 "CCNC(c1cc(cc(c1)Cl)Cl)C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C" # 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 3VK "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide" 3VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(2S)-2-[3,5-bis(chloranyl)phenyl]-2-(ethylamino)ethanoyl]amino]-3,3-dimethyl-N-[2-(3-methylsulfonylpropylamino)-2-oxidanylidene-ethyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3VK "Create component" 2014-11-14 EBI 3VK "Initial release" 2015-01-14 RCSB #