data_AVY # _chem_comp.id AVY _chem_comp.name "(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H48 N4 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 668.799 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AVY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5WKL _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 AVY C11 C1 C 0 1 N N S -20.983 -1.281 5.498 -3.711 1.789 0.395 C11 AVY 1 AVY C12 C2 C 0 1 N N N -20.284 -2.119 6.583 -4.701 1.957 -0.759 C12 AVY 2 AVY C13 C3 C 0 1 N N S -20.761 -3.585 6.629 -3.957 1.848 -2.091 C13 AVY 3 AVY C14 C4 C 0 1 N N N -20.141 -4.330 7.746 -4.921 1.977 -3.249 C14 AVY 4 AVY C24 C5 C 0 1 N N N -22.144 -7.811 4.062 3.300 -3.236 -0.279 C24 AVY 5 AVY C25 C6 C 0 1 Y N N -23.311 -7.259 4.883 2.344 -3.238 -1.444 C25 AVY 6 AVY C16 C7 C 0 1 N N N -22.491 -4.756 7.930 -3.097 3.310 -3.786 C16 AVY 7 AVY C02 C8 C 0 1 N N N -21.550 -5.225 2.492 1.120 -1.401 0.590 C02 AVY 8 AVY C04 C9 C 0 1 N N S -20.925 -2.862 1.973 -1.296 -1.156 0.783 C04 AVY 9 AVY C05 C10 C 0 1 N N N -21.133 -1.838 0.859 -2.176 -2.118 1.585 C05 AVY 10 AVY C06 C11 C 0 1 N N N -20.501 -2.307 -0.455 -1.672 -3.549 1.394 C06 AVY 11 AVY C07 C12 C 0 1 N N N -20.834 -1.392 -1.638 -2.487 -4.498 2.275 C07 AVY 12 AVY C08 C13 C 0 1 N N N -18.981 -2.458 -0.352 -1.829 -3.955 -0.073 C08 AVY 13 AVY C09 C14 C 0 1 N N N -21.499 -2.360 3.294 -1.891 0.227 0.830 C09 AVY 14 AVY C17 C15 C 0 1 N N N -22.260 -3.627 6.886 -2.989 3.040 -2.269 C17 AVY 15 AVY C19 C16 C 0 1 N N R -20.602 0.200 5.494 -4.439 1.986 1.726 C19 AVY 16 AVY C23 C17 C 0 1 N N N -22.280 -7.520 2.489 3.448 -1.810 0.257 C23 AVY 17 AVY C26 C18 C 0 1 Y N N -23.801 -5.971 4.711 1.055 -3.710 -1.279 C26 AVY 18 AVY C27 C19 C 0 1 Y N N -24.846 -5.514 5.497 0.178 -3.712 -2.347 C27 AVY 19 AVY C28 C20 C 0 1 Y N N -25.403 -6.343 6.455 0.589 -3.241 -3.580 C28 AVY 20 AVY C29 C21 C 0 1 Y N N -24.911 -7.622 6.629 1.877 -2.768 -3.744 C29 AVY 21 AVY C30 C22 C 0 1 Y N N -23.862 -8.077 5.854 2.753 -2.762 -2.675 C30 AVY 22 AVY N03 N1 N 0 1 N N N -21.600 -4.085 1.617 0.049 -1.129 1.362 N03 AVY 23 AVY N10 N2 N 0 1 N N N -20.551 -1.789 4.220 -3.132 0.444 0.349 N10 AVY 24 AVY N15 N3 N 0 1 N N N -21.209 -5.040 8.522 -4.417 2.805 -4.180 N15 AVY 25 AVY O01 O1 O 0 1 N N N -20.729 -5.312 3.360 0.984 -1.549 -0.608 O01 AVY 26 AVY O18 O2 O 0 1 N N N -18.992 -4.413 8.008 -5.993 1.414 -3.326 O18 AVY 27 AVY O20 O3 O 0 1 N N N -21.243 0.821 4.410 -3.494 1.944 2.797 O20 AVY 28 AVY O21 O4 O 0 1 N N N -22.651 -2.442 3.568 -1.255 1.146 1.301 O21 AVY 29 AVY O22 O5 O 0 1 N N N -22.565 -6.167 2.272 2.341 -1.511 1.148 O22 AVY 30 AVY H1 H1 H 0 1 N N N -22.073 -1.379 5.607 -2.916 2.530 0.303 H1 AVY 31 AVY H2 H2 H 0 1 N N N -19.202 -2.111 6.386 -5.461 1.177 -0.702 H2 AVY 32 AVY H3 H3 H 0 1 N N N -20.482 -1.657 7.562 -5.178 2.935 -0.688 H3 AVY 33 AVY H4 H4 H 0 1 N N N -20.534 -4.075 5.670 -3.414 0.904 -2.147 H4 AVY 34 AVY H5 H5 H 0 1 N N N -22.095 -8.900 4.213 2.914 -3.882 0.510 H5 AVY 35 AVY H6 H6 H 0 1 N N N -21.214 -7.349 4.423 4.272 -3.603 -0.607 H6 AVY 36 AVY H7 H7 H 0 1 N N N -23.199 -4.420 8.702 -3.028 4.380 -3.985 H7 AVY 37 AVY H8 H8 H 0 1 N N N -22.888 -5.655 7.435 -2.313 2.776 -4.323 H8 AVY 38 AVY H9 H9 H 0 1 N N N -19.847 -3.045 2.096 -1.240 -1.493 -0.252 H9 AVY 39 AVY H10 H10 H 0 1 N N N -20.672 -0.885 1.158 -2.133 -1.855 2.642 H10 AVY 40 AVY H11 H11 H 0 1 N N N -22.212 -1.691 0.705 -3.206 -2.045 1.234 H11 AVY 41 AVY H12 H12 H 0 1 N N N -20.915 -3.301 -0.682 -0.621 -3.605 1.676 H12 AVY 42 AVY H13 H13 H 0 1 N N N -21.925 -1.279 -1.719 -2.128 -5.519 2.140 H13 AVY 43 AVY H14 H14 H 0 1 N N N -20.374 -0.406 -1.479 -2.375 -4.210 3.320 H14 AVY 44 AVY H15 H15 H 0 1 N N N -20.442 -1.835 -2.566 -3.538 -4.443 1.993 H15 AVY 45 AVY H16 H16 H 0 1 N N N -18.734 -3.114 0.496 -1.577 -5.009 -0.187 H16 AVY 46 AVY H17 H17 H 0 1 N N N -18.593 -2.899 -1.282 -2.859 -3.791 -0.387 H17 AVY 47 AVY H18 H18 H 0 1 N N N -18.524 -1.470 -0.196 -1.161 -3.352 -0.689 H18 AVY 48 AVY H19 H19 H 0 1 N N N -22.605 -2.662 7.285 -3.323 3.904 -1.694 H19 AVY 49 AVY H20 H20 H 0 1 N N N -22.800 -3.853 5.955 -1.971 2.761 -1.994 H20 AVY 50 AVY H21 H21 H 0 1 N N N -20.386 0.717 6.441 -4.944 2.952 1.724 H21 AVY 51 AVY H25 H25 H 0 1 N N N -23.366 -5.324 3.963 0.734 -4.078 -0.315 H25 AVY 52 AVY H26 H26 H 0 1 N N N -25.226 -4.512 5.362 -0.829 -4.082 -2.218 H26 AVY 53 AVY H27 H27 H 0 1 N N N -26.221 -5.991 7.066 -0.096 -3.243 -4.415 H27 AVY 54 AVY H28 H28 H 0 1 N N N -25.349 -8.269 7.375 2.199 -2.401 -4.708 H28 AVY 55 AVY H29 H29 H 0 1 N N N -23.471 -9.072 6.006 3.759 -2.389 -2.803 H29 AVY 56 AVY H30 H30 H 0 1 N N N -22.106 -4.141 0.756 0.170 -0.914 2.300 H30 AVY 57 AVY H31 H31 H 0 1 N N N -19.583 -1.745 3.972 -3.641 -0.291 -0.027 H31 AVY 58 AVY H32 H32 H 0 1 N N N -21.056 -5.619 9.323 -4.869 3.039 -5.006 H32 AVY 59 AVY H33 H33 H 0 1 N N N -21.016 1.743 4.393 -3.007 1.112 2.859 H33 AVY 60 AVY S1 S1 S 0 1 N N N ? ? ? -5.662 0.664 1.947 S1 AVY 61 AVY O1 O6 O 0 1 N N N ? ? ? -6.311 0.968 3.289 O1 AVY 62 AVY O3 O7 O 0 1 N N N ? ? ? -6.719 0.801 1.007 O3 AVY 63 AVY O2 O8 O 0 1 N N N ? ? ? -5.016 -0.585 2.145 O2 AVY 64 AVY C1 C23 C 0 1 N N N ? ? ? 4.767 -1.688 1.023 C1 AVY 65 AVY C2 C24 C 0 1 N N N ? ? ? 3.443 -0.823 -0.913 C2 AVY 66 AVY C3 C25 C 0 1 N N N ? ? ? 3.556 0.605 -0.370 C3 AVY 67 AVY N1 N4 N 0 1 N N N ? ? ? 4.746 0.692 0.487 N1 AVY 68 AVY C5 C26 C 0 1 N N N ? ? ? 4.896 -0.269 1.588 C5 AVY 69 AVY H22 H22 H 0 1 N Y N ? ? ? -6.997 0.337 3.547 H22 AVY 70 AVY H23 H23 H 0 1 N N N ? ? ? 4.780 -2.408 1.842 H23 AVY 71 AVY H24 H24 H 0 1 N N N ? ? ? 5.600 -1.889 0.349 H24 AVY 72 AVY H34 H34 H 0 1 N N N ? ? ? 4.288 -1.031 -1.569 H34 AVY 73 AVY H35 H35 H 0 1 N N N ? ? ? 2.513 -0.927 -1.472 H35 AVY 74 AVY H36 H36 H 0 1 N N N ? ? ? 3.652 1.305 -1.201 H36 AVY 75 AVY H37 H37 H 0 1 N N N ? ? ? 2.667 0.847 0.213 H37 AVY 76 AVY C4 C27 C 0 1 N N N ? ? ? 5.683 1.637 0.268 C4 AVY 77 AVY H40 H40 H 0 1 N N N ? ? ? 4.116 -0.100 2.330 H40 AVY 78 AVY H41 H41 H 0 1 N N N ? ? ? 5.876 -0.147 2.049 H41 AVY 79 AVY O4 O9 O 0 1 N N N ? ? ? 5.548 2.426 -0.646 O4 AVY 80 AVY O5 O10 O 0 1 N N N ? ? ? 6.768 1.705 1.062 O5 AVY 81 AVY C8 C28 C 0 1 N N N ? ? ? 7.735 2.747 0.767 C8 AVY 82 AVY C9 C29 C 0 1 N N N ? ? ? 7.060 4.115 0.876 C9 AVY 83 AVY C10 C30 C 0 1 N N N ? ? ? 8.891 2.667 1.767 C10 AVY 84 AVY C15 C31 C 0 1 N N N ? ? ? 8.275 2.555 -0.651 C15 AVY 85 AVY H38 H38 H 0 1 N N N ? ? ? 6.676 4.251 1.887 H38 AVY 86 AVY H39 H39 H 0 1 N N N ? ? ? 7.786 4.897 0.655 H39 AVY 87 AVY H42 H42 H 0 1 N N N ? ? ? 6.237 4.172 0.164 H42 AVY 88 AVY H43 H43 H 0 1 N N N ? ? ? 9.372 1.692 1.690 H43 AVY 89 AVY H44 H44 H 0 1 N N N ? ? ? 9.617 3.449 1.546 H44 AVY 90 AVY H45 H45 H 0 1 N N N ? ? ? 8.506 2.803 2.778 H45 AVY 91 AVY H46 H46 H 0 1 N N N ? ? ? 7.452 2.612 -1.364 H46 AVY 92 AVY H47 H47 H 0 1 N N N ? ? ? 9.001 3.338 -0.873 H47 AVY 93 AVY H48 H48 H 0 1 N N N ? ? ? 8.756 1.581 -0.729 H48 AVY 94 # # 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 AVY C07 C06 SING N N 1 AVY C06 C08 SING N N 2 AVY C06 C05 SING N N 3 AVY C05 C04 SING N N 4 AVY N03 C04 SING N N 5 AVY N03 C02 SING N N 6 AVY C04 C09 SING N N 7 AVY O22 C23 SING N N 8 AVY O22 C02 SING N N 9 AVY C23 C24 SING N N 10 AVY C02 O01 DOUB N N 11 AVY C09 O21 DOUB N N 12 AVY C09 N10 SING N N 13 AVY C24 C25 SING N N 14 AVY N10 C11 SING N N 15 AVY O20 C19 SING N N 16 AVY C26 C25 DOUB Y N 17 AVY C26 C27 SING Y N 18 AVY C25 C30 SING Y N 19 AVY C19 C11 SING N N 20 AVY C27 C28 DOUB Y N 21 AVY C11 C12 SING N N 22 AVY C30 C29 DOUB Y N 23 AVY C28 C29 SING Y N 24 AVY C12 C13 SING N N 25 AVY C13 C17 SING N N 26 AVY C13 C14 SING N N 27 AVY C17 C16 SING N N 28 AVY C14 O18 DOUB N N 29 AVY C14 N15 SING N N 30 AVY C16 N15 SING N N 31 AVY C11 H1 SING N N 32 AVY C12 H2 SING N N 33 AVY C12 H3 SING N N 34 AVY C13 H4 SING N N 35 AVY C24 H5 SING N N 36 AVY C24 H6 SING N N 37 AVY C16 H7 SING N N 38 AVY C16 H8 SING N N 39 AVY C04 H9 SING N N 40 AVY C05 H10 SING N N 41 AVY C05 H11 SING N N 42 AVY C06 H12 SING N N 43 AVY C07 H13 SING N N 44 AVY C07 H14 SING N N 45 AVY C07 H15 SING N N 46 AVY C08 H16 SING N N 47 AVY C08 H17 SING N N 48 AVY C08 H18 SING N N 49 AVY C17 H19 SING N N 50 AVY C17 H20 SING N N 51 AVY C19 H21 SING N N 52 AVY C26 H25 SING N N 53 AVY C27 H26 SING N N 54 AVY C28 H27 SING N N 55 AVY C29 H28 SING N N 56 AVY C30 H29 SING N N 57 AVY N03 H30 SING N N 58 AVY N10 H31 SING N N 59 AVY N15 H32 SING N N 60 AVY O20 H33 SING N N 61 AVY C19 S1 SING N N 62 AVY S1 O1 SING N N 63 AVY S1 O3 DOUB N N 64 AVY S1 O2 DOUB N N 65 AVY C23 C1 SING N N 66 AVY C23 C2 SING N N 67 AVY C2 C3 SING N N 68 AVY C3 N1 SING N N 69 AVY N1 C5 SING N N 70 AVY C5 C1 SING N N 71 AVY O1 H22 SING N N 72 AVY C1 H23 SING N N 73 AVY C1 H24 SING N N 74 AVY C2 H34 SING N N 75 AVY C2 H35 SING N N 76 AVY C3 H36 SING N N 77 AVY C3 H37 SING N N 78 AVY N1 C4 SING N N 79 AVY C5 H40 SING N N 80 AVY C5 H41 SING N N 81 AVY C4 O4 DOUB N N 82 AVY C4 O5 SING N N 83 AVY O5 C8 SING N N 84 AVY C8 C9 SING N N 85 AVY C8 C10 SING N N 86 AVY C8 C15 SING N N 87 AVY C9 H38 SING N N 88 AVY C9 H39 SING N N 89 AVY C9 H42 SING N N 90 AVY C10 H43 SING N N 91 AVY C10 H44 SING N N 92 AVY C10 H45 SING N N 93 AVY C15 H46 SING N N 94 AVY C15 H47 SING N N 95 AVY C15 H48 SING N N 96 # # 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 AVY SMILES ACDLabs 12.01 "C(CC1CCNC1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O" AVY InChI InChI 1.03 "InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27+/m0/s1" AVY InChIKey InChI 1.03 PJEUBFINPIVQHS-IPVQETTRSA-N AVY SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O" AVY SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O" AVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3" AVY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)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 AVY "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" AVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethyl)piperidin-4-yl]oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic 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 AVY "Create component" 2017-07-28 RCSB AVY "Initial release" 2018-04-04 RCSB AVY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AVY _pdbx_chem_comp_synonyms.name "bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##