data_VS2 # _chem_comp.id VS2 _chem_comp.name "3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H38 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 598.752 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VS2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1F2A _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 VS2 C1 C1 C 0 1 Y N N 1.142 -12.973 1.191 -1.487 -0.680 -7.079 C1 VS2 1 VS2 C2 C2 C 0 1 Y N N 0.947 -12.272 -0.019 -2.725 -1.245 -7.318 C2 VS2 2 VS2 C3 C3 C 0 1 Y N N -0.355 -11.946 -0.454 -2.880 -2.165 -8.338 C3 VS2 3 VS2 C4 C4 C 0 1 Y N N -1.467 -12.317 0.315 -1.796 -2.519 -9.120 C4 VS2 4 VS2 C5 C5 C 0 1 Y N N -1.284 -13.021 1.513 -0.558 -1.954 -8.881 C5 VS2 5 VS2 C6 C6 C 0 1 Y N N 0.015 -13.351 1.954 -0.404 -1.031 -7.864 C6 VS2 6 VS2 C7 C7 C 0 1 N N N 2.535 -13.113 1.761 -1.318 0.322 -5.967 C7 VS2 7 VS2 O1 O1 O 0 1 N N N 2.952 -11.906 2.402 -0.969 -0.370 -4.739 O1 VS2 8 VS2 C8 C8 C 0 1 N N N 4.061 -11.906 3.160 -0.768 0.328 -3.606 C8 VS2 9 VS2 O2 O2 O 0 1 N N N 4.633 -12.937 3.516 -0.878 1.538 -3.611 O2 VS2 10 VS2 N1 N1 N 0 1 N N N 4.371 -10.669 3.642 -0.449 -0.315 -2.465 N1 VS2 11 VS2 C9 C9 C 0 1 N N S 5.375 -10.456 4.698 -0.236 0.444 -1.231 C9 VS2 12 VS2 C10 C10 C 0 1 N N N 5.722 -8.968 4.839 -1.563 0.582 -0.482 C10 VS2 13 VS2 C11 C11 C 0 1 Y N N 5.991 -8.340 3.500 -2.558 1.306 -1.351 C11 VS2 14 VS2 C12 C12 C 0 1 Y N N 5.217 -7.227 3.141 -3.380 0.592 -2.204 C12 VS2 15 VS2 C13 C13 C 0 1 Y N N 5.368 -6.643 1.876 -4.293 1.256 -3.001 C13 VS2 16 VS2 C14 C14 C 0 1 Y N N 6.289 -7.162 0.955 -4.385 2.634 -2.947 C14 VS2 17 VS2 C15 C15 C 0 1 Y N N 7.060 -8.278 1.304 -3.564 3.348 -2.094 C15 VS2 18 VS2 C16 C16 C 0 1 Y N N 6.915 -8.867 2.576 -2.654 2.684 -1.293 C16 VS2 19 VS2 C17 C17 C 0 1 N N N 4.858 -10.962 5.998 0.758 -0.279 -0.361 C17 VS2 20 VS2 O3 O3 O 0 1 N N N 3.651 -10.954 6.265 1.242 -1.326 -0.736 O3 VS2 21 VS2 N2 N2 N 0 1 N N N 5.772 -11.359 6.916 1.111 0.237 0.832 N2 VS2 22 VS2 C18 C18 C 0 1 N N S 5.306 -11.784 8.237 2.078 -0.466 1.677 C18 VS2 23 VS2 C19 C19 C 0 1 N N N 5.613 -13.308 8.406 3.492 0.011 1.341 C19 VS2 24 VS2 C20 C20 C 0 1 N N N 4.820 -14.180 7.427 3.793 -0.281 -0.129 C20 VS2 25 VS2 C21 C21 C 0 1 Y N N 5.124 -15.640 7.626 5.185 0.189 -0.461 C21 VS2 26 VS2 C22 C22 C 0 1 Y N N 4.638 -16.337 8.745 6.259 -0.667 -0.310 C22 VS2 27 VS2 C23 C23 C 0 1 Y N N 4.988 -17.685 8.953 7.537 -0.235 -0.614 C23 VS2 28 VS2 C24 C24 C 0 1 Y N N 5.825 -18.337 8.030 7.740 1.053 -1.069 C24 VS2 29 VS2 C25 C25 C 0 1 Y N N 6.299 -17.654 6.899 6.666 1.910 -1.220 C25 VS2 30 VS2 C26 C26 C 0 1 Y N N 5.950 -16.308 6.701 5.388 1.477 -0.921 C26 VS2 31 VS2 C28 C28 C 0 1 N N N 7.221 -11.357 9.630 0.363 -0.652 3.485 C28 VS2 32 VS2 S1 S1 S 0 1 N N N 7.806 -11.748 11.214 0.007 -0.305 5.230 S1 VS2 33 VS2 O4 O4 O 0 1 N N N 6.963 -12.822 11.716 0.859 -1.100 6.043 O4 VS2 34 VS2 O5 O5 O 0 1 N N N 7.947 -10.599 12.082 -0.033 1.102 5.422 O5 VS2 35 VS2 C29 C29 C 0 1 N N N 9.465 -12.437 10.886 -1.680 -0.962 5.324 C29 VS2 36 VS2 C30 C30 C 0 1 Y N N 9.515 -13.709 10.020 -2.212 -0.784 6.722 C30 VS2 37 VS2 C31 C31 C 0 1 Y N N 8.968 -14.903 10.522 -2.891 0.371 7.061 C31 VS2 38 VS2 C32 C32 C 0 1 Y N N 8.851 -16.048 9.711 -3.378 0.535 8.344 C32 VS2 39 VS2 C33 C33 C 0 1 Y N N 9.293 -16.021 8.378 -3.187 -0.456 9.288 C33 VS2 40 VS2 C34 C34 C 0 1 Y N N 9.882 -14.857 7.868 -2.509 -1.612 8.949 C34 VS2 41 VS2 C35 C35 C 0 1 Y N N 9.995 -13.710 8.689 -2.026 -1.778 7.665 C35 VS2 42 VS2 C27 C27 C 0 1 N N N 5.941 -11.013 9.392 1.777 -0.174 3.149 C27 VS2 43 VS2 H21 1H2 H 0 1 N N N 1.817 -11.977 -0.628 -3.572 -0.968 -6.708 H21 VS2 44 VS2 H31 1H3 H 0 1 N N N -0.504 -11.398 -1.399 -3.848 -2.607 -8.525 H31 VS2 45 VS2 H41 1H4 H 0 1 N N N -2.484 -12.055 -0.022 -1.917 -3.239 -9.916 H41 VS2 46 VS2 H51 1H5 H 0 1 N N N -2.163 -13.315 2.109 0.288 -2.231 -9.491 H51 VS2 47 VS2 H61 1H6 H 0 1 N N N 0.149 -13.905 2.897 0.563 -0.589 -7.677 H61 VS2 48 VS2 H71 1H7 H 0 1 N N N 2.612 -13.989 2.445 -2.251 0.867 -5.824 H71 VS2 49 VS2 H72 2H7 H 0 1 N N N 3.265 -13.439 0.984 -0.524 1.023 -6.227 H72 VS2 50 VS2 HN11 1HN1 H 0 0 N N N 3.851 -9.903 3.212 -0.361 -1.281 -2.462 HN11 VS2 51 VS2 H91 1H9 H 0 1 N N N 6.297 -11.013 4.412 0.147 1.435 -1.475 H91 VS2 52 VS2 H101 1H10 H 0 0 N N N 4.932 -8.415 5.398 -1.947 -0.408 -0.237 H101 VS2 53 VS2 H102 2H10 H 0 0 N N N 6.572 -8.811 5.542 -1.405 1.147 0.436 H102 VS2 54 VS2 H121 1H12 H 0 0 N N N 4.487 -6.809 3.855 -3.308 -0.484 -2.246 H121 VS2 55 VS2 H131 1H13 H 0 0 N N N 4.756 -5.766 1.602 -4.934 0.698 -3.668 H131 VS2 56 VS2 H141 1H14 H 0 0 N N N 6.406 -6.695 -0.037 -5.097 3.153 -3.571 H141 VS2 57 VS2 H151 1H15 H 0 0 N N N 7.780 -8.692 0.578 -3.636 4.425 -2.051 H151 VS2 58 VS2 H161 1H16 H 0 0 N N N 7.526 -9.743 2.849 -2.013 3.242 -0.627 H161 VS2 59 VS2 HN21 1HN2 H 0 0 N N N 6.750 -11.339 6.630 0.724 1.074 1.131 HN21 VS2 60 VS2 H181 1H18 H 0 0 N N N 4.212 -11.573 8.281 2.005 -1.539 1.498 H181 VS2 61 VS2 H191 1H19 H 0 0 N N N 6.707 -13.507 8.325 3.565 1.084 1.520 H191 VS2 62 VS2 H192 2H19 H 0 0 N N N 5.447 -13.635 9.458 4.212 -0.512 1.970 H192 VS2 63 VS2 H201 1H20 H 0 0 N N N 3.725 -13.977 7.492 3.720 -1.353 -0.309 H201 VS2 64 VS2 H202 2H20 H 0 0 N N N 4.989 -13.867 6.370 3.073 0.242 -0.759 H202 VS2 65 VS2 H221 1H22 H 0 0 N N N 3.978 -15.823 9.464 6.100 -1.675 0.044 H221 VS2 66 VS2 H231 1H23 H 0 0 N N N 4.608 -18.227 9.834 8.375 -0.905 -0.496 H231 VS2 67 VS2 H241 1H24 H 0 0 N N N 6.111 -19.389 8.194 8.738 1.391 -1.306 H241 VS2 68 VS2 H251 1H25 H 0 0 N N N 6.942 -18.172 6.169 6.826 2.918 -1.575 H251 VS2 69 VS2 H261 1H26 H 0 0 N N N 6.326 -15.772 5.813 4.550 2.147 -1.039 H261 VS2 70 VS2 H281 1H28 H 0 0 N N N 7.867 -10.544 9.224 -0.356 -0.128 2.856 H281 VS2 71 VS2 H282 2H28 H 0 0 N N N 7.468 -12.213 8.960 0.290 -1.724 3.306 H282 VS2 72 VS2 H291 1H29 H 0 0 N N N 10.117 -11.651 10.439 -2.319 -0.426 4.621 H291 VS2 73 VS2 H292 2H29 H 0 0 N N N 9.995 -12.616 11.850 -1.672 -2.022 5.071 H292 VS2 74 VS2 H311 1H31 H 0 0 N N N 8.624 -14.942 11.569 -3.040 1.146 6.324 H311 VS2 75 VS2 H321 1H32 H 0 0 N N N 8.410 -16.971 10.122 -3.908 1.438 8.610 H321 VS2 76 VS2 H331 1H33 H 0 0 N N N 9.178 -16.909 7.734 -3.568 -0.328 10.291 H331 VS2 77 VS2 H341 1H34 H 0 0 N N N 10.253 -14.843 6.829 -2.360 -2.386 9.686 H341 VS2 78 VS2 H351 1H35 H 0 0 N N N 10.466 -12.799 8.283 -1.496 -2.681 7.400 H351 VS2 79 VS2 H271 1H27 H 0 0 N N N 5.852 -9.913 9.228 2.497 -0.697 3.778 H271 VS2 80 VS2 H272 2H27 H 0 0 N N N 5.327 -11.113 10.317 1.850 0.898 3.328 H272 VS2 81 # 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 VS2 C1 C2 DOUB Y N 1 VS2 C1 C6 SING Y N 2 VS2 C1 C7 SING N N 3 VS2 C2 C3 SING Y N 4 VS2 C2 H21 SING N N 5 VS2 C3 C4 DOUB Y N 6 VS2 C3 H31 SING N N 7 VS2 C4 C5 SING Y N 8 VS2 C4 H41 SING N N 9 VS2 C5 C6 DOUB Y N 10 VS2 C5 H51 SING N N 11 VS2 C6 H61 SING N N 12 VS2 C7 O1 SING N N 13 VS2 C7 H71 SING N N 14 VS2 C7 H72 SING N N 15 VS2 O1 C8 SING N N 16 VS2 C8 O2 DOUB N N 17 VS2 C8 N1 SING N N 18 VS2 N1 C9 SING N N 19 VS2 N1 HN11 SING N N 20 VS2 C9 C10 SING N N 21 VS2 C9 C17 SING N N 22 VS2 C9 H91 SING N N 23 VS2 C10 C11 SING N N 24 VS2 C10 H101 SING N N 25 VS2 C10 H102 SING N N 26 VS2 C11 C12 DOUB Y N 27 VS2 C11 C16 SING Y N 28 VS2 C12 C13 SING Y N 29 VS2 C12 H121 SING N N 30 VS2 C13 C14 DOUB Y N 31 VS2 C13 H131 SING N N 32 VS2 C14 C15 SING Y N 33 VS2 C14 H141 SING N N 34 VS2 C15 C16 DOUB Y N 35 VS2 C15 H151 SING N N 36 VS2 C16 H161 SING N N 37 VS2 C17 O3 DOUB N N 38 VS2 C17 N2 SING N N 39 VS2 N2 C18 SING N N 40 VS2 N2 HN21 SING N N 41 VS2 C18 C19 SING N N 42 VS2 C18 C27 SING N N 43 VS2 C18 H181 SING N N 44 VS2 C19 C20 SING N N 45 VS2 C19 H191 SING N N 46 VS2 C19 H192 SING N N 47 VS2 C20 C21 SING N N 48 VS2 C20 H201 SING N N 49 VS2 C20 H202 SING N N 50 VS2 C21 C22 DOUB Y N 51 VS2 C21 C26 SING Y N 52 VS2 C22 C23 SING Y N 53 VS2 C22 H221 SING N N 54 VS2 C23 C24 DOUB Y N 55 VS2 C23 H231 SING N N 56 VS2 C24 C25 SING Y N 57 VS2 C24 H241 SING N N 58 VS2 C25 C26 DOUB Y N 59 VS2 C25 H251 SING N N 60 VS2 C26 H261 SING N N 61 VS2 C28 S1 SING N N 62 VS2 C28 C27 SING N N 63 VS2 C28 H281 SING N N 64 VS2 C28 H282 SING N N 65 VS2 S1 O4 DOUB N N 66 VS2 S1 O5 DOUB N N 67 VS2 S1 C29 SING N N 68 VS2 C29 C30 SING N N 69 VS2 C29 H291 SING N N 70 VS2 C29 H292 SING N N 71 VS2 C30 C31 DOUB Y N 72 VS2 C30 C35 SING Y N 73 VS2 C31 C32 SING Y N 74 VS2 C31 H311 SING N N 75 VS2 C32 C33 DOUB Y N 76 VS2 C32 H321 SING N N 77 VS2 C33 C34 SING Y N 78 VS2 C33 H331 SING N N 79 VS2 C34 C35 DOUB Y N 80 VS2 C34 H341 SING N N 81 VS2 C35 H351 SING N N 82 VS2 C27 H271 SING N N 83 VS2 C27 H272 SING N N 84 # 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 VS2 SMILES ACDLabs 10.04 "O=S(=O)(Cc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4" VS2 SMILES_CANONICAL CACTVS 3.341 "O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4" VS2 SMILES CACTVS 3.341 "O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4" VS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4" VS2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4" VS2 InChI InChI 1.03 "InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1" VS2 InChIKey InChI 1.03 VXIINIMESJGNGI-LQJZCPKCSA-N # 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 VS2 "SYSTEMATIC NAME" ACDLabs 10.04 "Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-(benzylsulfonyl)-1-(2-phenylethyl)propyl]-L-phenylalaninamide" VS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VS2 "Create component" 2000-06-09 RCSB VS2 "Modify descriptor" 2011-06-04 RCSB #